Entering Link 1 = C:\G09W\l1.exe PID= 5624. 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 29-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\smw110\Desktop\Module_3\22d_chair_RCE_Mod.chk ------------------------------------- # opt=(ts,modredundant) freq hf/3-21g ------------------------------------- 1/5=1,18=120,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- Chair RCE Mod ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97719 1.20606 -0.2569 C -1.41245 -0.00012 0.27764 H -1.30132 2.12557 0.19835 H -0.82283 1.27791 -1.31755 C -0.9769 -1.20633 -0.25659 H -1.80427 -0.00001 1.27961 H -1.30054 -2.12581 0.19904 H -0.82303 -1.27838 -1.31731 C 0.97722 -1.20611 0.25657 C 1.41246 0.00023 -0.27765 H 1.30091 -2.12559 -0.19896 H 0.8234 -1.27811 1.3173 C 0.97689 1.20627 0.2569 H 1.80426 0.00047 -1.27962 H 1.3006 2.12596 -0.19827 H 0.82267 1.27794 1.31761 The following ModRedundant input section has been read: B 1 13 D B 5 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 estimate D2E/DX2 ! ! R2 R(1,3) 1.076 estimate D2E/DX2 ! ! R3 R(1,4) 1.0742 estimate D2E/DX2 ! ! R4 R(1,13) 2.0205 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,15) 2.4572 estimate D2E/DX2 ! ! R6 R(1,16) 2.3924 estimate D2E/DX2 ! ! R7 R(2,5) 1.3893 estimate D2E/DX2 ! ! R8 R(2,6) 1.0759 estimate D2E/DX2 ! ! R9 R(3,13) 2.4574 estimate D2E/DX2 ! ! R10 R(4,13) 2.3923 estimate D2E/DX2 ! ! R11 R(5,7) 1.076 estimate D2E/DX2 ! ! R12 R(5,8) 1.0742 estimate D2E/DX2 ! ! R13 R(5,9) 2.0204 calc D2E/DXDY, step= 0.0026 ! ! R14 R(5,11) 2.457 estimate D2E/DX2 ! ! R15 R(5,12) 2.3924 estimate D2E/DX2 ! ! R16 R(7,9) 2.4571 estimate D2E/DX2 ! ! R17 R(8,9) 2.3923 estimate D2E/DX2 ! ! R18 R(9,10) 1.3893 estimate D2E/DX2 ! ! R19 R(9,11) 1.076 estimate D2E/DX2 ! ! R20 R(9,12) 1.0742 estimate D2E/DX2 ! ! R21 R(10,13) 1.3892 estimate D2E/DX2 ! ! R22 R(10,14) 1.0758 estimate D2E/DX2 ! ! R23 R(13,15) 1.076 estimate D2E/DX2 ! ! R24 R(13,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.9976 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.8812 estimate D2E/DX2 ! ! A3 A(2,1,13) 101.8441 estimate D2E/DX2 ! ! A4 A(2,1,15) 127.3201 estimate D2E/DX2 ! ! A5 A(2,1,16) 90.4906 estimate D2E/DX2 ! ! A6 A(3,1,4) 113.8201 estimate D2E/DX2 ! ! A7 A(3,1,15) 87.0893 estimate D2E/DX2 ! ! A8 A(3,1,16) 85.5551 estimate D2E/DX2 ! ! A9 A(4,1,15) 82.2596 estimate D2E/DX2 ! ! A10 A(4,1,16) 122.6621 estimate D2E/DX2 ! ! A11 A(15,1,16) 43.5871 estimate D2E/DX2 ! ! A12 A(1,2,5) 120.5065 estimate D2E/DX2 ! ! A13 A(1,2,6) 118.1873 estimate D2E/DX2 ! ! A14 A(5,2,6) 118.1904 estimate D2E/DX2 ! ! A15 A(2,5,7) 119.0001 estimate D2E/DX2 ! ! A16 A(2,5,8) 118.8713 estimate D2E/DX2 ! ! A17 A(2,5,9) 101.8565 estimate D2E/DX2 ! ! A18 A(2,5,11) 127.3347 estimate D2E/DX2 ! ! A19 A(2,5,12) 90.5149 estimate D2E/DX2 ! ! A20 A(7,5,8) 113.8212 estimate D2E/DX2 ! ! A21 A(7,5,11) 87.088 estimate D2E/DX2 ! ! A22 A(7,5,12) 85.5337 estimate D2E/DX2 ! ! A23 A(8,5,11) 82.2568 estimate D2E/DX2 ! ! A24 A(8,5,12) 122.6697 estimate D2E/DX2 ! ! A25 A(11,5,12) 43.5893 estimate D2E/DX2 ! ! A26 A(5,9,10) 101.8553 estimate D2E/DX2 ! ! A27 A(7,9,8) 43.5896 estimate D2E/DX2 ! ! A28 A(7,9,10) 127.3319 estimate D2E/DX2 ! ! A29 A(7,9,11) 87.0826 estimate D2E/DX2 ! ! A30 A(7,9,12) 82.258 estimate D2E/DX2 ! ! A31 A(8,9,10) 90.5159 estimate D2E/DX2 ! ! A32 A(8,9,11) 85.5287 estimate D2E/DX2 ! ! A33 A(8,9,12) 122.6722 estimate D2E/DX2 ! ! A34 A(10,9,11) 119.0116 estimate D2E/DX2 ! ! A35 A(10,9,12) 118.8655 estimate D2E/DX2 ! ! A36 A(11,9,12) 113.8185 estimate D2E/DX2 ! ! A37 A(9,10,13) 120.5065 estimate D2E/DX2 ! ! A38 A(9,10,14) 118.1907 estimate D2E/DX2 ! ! A39 A(13,10,14) 118.1867 estimate D2E/DX2 ! ! A40 A(1,13,10) 101.8459 estimate D2E/DX2 ! ! A41 A(3,13,4) 43.5866 estimate D2E/DX2 ! ! A42 A(3,13,10) 127.3193 estimate D2E/DX2 ! ! A43 A(3,13,15) 87.0815 estimate D2E/DX2 ! ! A44 A(3,13,16) 82.2687 estimate D2E/DX2 ! ! A45 A(4,13,10) 90.4941 estimate D2E/DX2 ! ! A46 A(4,13,15) 85.5453 estimate D2E/DX2 ! ! A47 A(4,13,16) 122.6724 estimate D2E/DX2 ! ! A48 A(10,13,15) 119.007 estimate D2E/DX2 ! ! A49 A(10,13,16) 118.8721 estimate D2E/DX2 ! ! A50 A(15,13,16) 113.8192 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -177.7809 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -18.0899 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 35.8039 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -164.5051 estimate D2E/DX2 ! ! D5 D(13,1,2,5) -68.4655 estimate D2E/DX2 ! ! D6 D(13,1,2,6) 91.2255 estimate D2E/DX2 ! ! D7 D(15,1,2,5) -67.3223 estimate D2E/DX2 ! ! D8 D(15,1,2,6) 92.3687 estimate D2E/DX2 ! ! D9 D(16,1,2,5) -92.5918 estimate D2E/DX2 ! ! D10 D(16,1,2,6) 67.0992 estimate D2E/DX2 ! ! D11 D(2,1,13,10) 54.9877 estimate D2E/DX2 ! ! D12 D(1,2,5,7) 177.7628 estimate D2E/DX2 ! ! D13 D(1,2,5,8) -35.8331 estimate D2E/DX2 ! ! D14 D(1,2,5,9) 68.4514 estimate D2E/DX2 ! ! D15 D(1,2,5,11) 67.2909 estimate D2E/DX2 ! ! D16 D(1,2,5,12) 92.5847 estimate D2E/DX2 ! ! D17 D(6,2,5,7) 18.0725 estimate D2E/DX2 ! ! D18 D(6,2,5,8) 164.4765 estimate D2E/DX2 ! ! D19 D(6,2,5,9) -91.239 estimate D2E/DX2 ! ! D20 D(6,2,5,11) -92.3995 estimate D2E/DX2 ! ! D21 D(6,2,5,12) -67.1057 estimate D2E/DX2 ! ! D22 D(2,5,9,10) -54.9509 estimate D2E/DX2 ! ! D23 D(5,9,10,13) 68.4508 estimate D2E/DX2 ! ! D24 D(5,9,10,14) -91.2382 estimate D2E/DX2 ! ! D25 D(7,9,10,13) 67.2852 estimate D2E/DX2 ! ! D26 D(7,9,10,14) -92.4038 estimate D2E/DX2 ! ! D27 D(8,9,10,13) 92.5857 estimate D2E/DX2 ! ! D28 D(8,9,10,14) -67.1033 estimate D2E/DX2 ! ! D29 D(11,9,10,13) 177.7582 estimate D2E/DX2 ! ! D30 D(11,9,10,14) 18.0692 estimate D2E/DX2 ! ! D31 D(12,9,10,13) -35.8332 estimate D2E/DX2 ! ! D32 D(12,9,10,14) 164.4778 estimate D2E/DX2 ! ! D33 D(9,10,13,1) -68.4665 estimate D2E/DX2 ! ! D34 D(9,10,13,3) -67.3195 estimate D2E/DX2 ! ! D35 D(9,10,13,4) -92.5955 estimate D2E/DX2 ! ! D36 D(9,10,13,15) -177.7751 estimate D2E/DX2 ! ! D37 D(9,10,13,16) 35.8111 estimate D2E/DX2 ! ! D38 D(14,10,13,1) 91.2233 estimate D2E/DX2 ! ! D39 D(14,10,13,3) 92.3703 estimate D2E/DX2 ! ! D40 D(14,10,13,4) 67.0943 estimate D2E/DX2 ! ! D41 D(14,10,13,15) -18.0853 estimate D2E/DX2 ! ! D42 D(14,10,13,16) -164.4991 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -0.977195 1.206058 -0.256899 2 6 0 -1.412449 -0.000119 0.277645 3 1 0 -1.301316 2.125566 0.198345 4 1 0 -0.822830 1.277908 -1.317550 5 6 0 -0.976903 -1.206332 -0.256586 6 1 0 -1.804274 -0.000006 1.279609 7 1 0 -1.300538 -2.125808 0.199041 8 1 0 -0.823026 -1.278383 -1.317306 9 6 0 0.977221 -1.206105 0.256566 10 6 0 1.412455 0.000233 -0.277654 11 1 0 1.300914 -2.125587 -0.198964 12 1 0 0.823397 -1.278105 1.317298 13 6 0 0.976894 1.206273 0.256898 14 1 0 1.804258 0.000468 -1.279624 15 1 0 1.300604 2.125955 -0.198270 16 1 0 0.822668 1.277943 1.317608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389261 0.000000 3 H 1.076009 2.130064 0.000000 4 H 1.074231 2.127358 1.801503 0.000000 5 C 2.412390 1.389263 3.378424 2.705703 0.000000 6 H 2.121205 1.075853 2.437243 3.056393 2.121240 7 H 3.378426 2.130084 4.251374 3.756799 1.075998 8 H 2.705675 2.127263 3.756705 2.556291 1.074243 9 C 3.146732 2.676821 4.036726 3.447948 2.020378 10 C 2.676728 2.878966 3.479680 2.776750 2.676803 11 H 4.036459 3.479528 5.000176 4.164770 2.456991 12 H 3.448375 2.777253 4.165505 4.023144 2.392350 13 C 2.020507 2.676710 2.457391 2.392285 3.146689 14 H 3.199358 3.573834 4.042898 2.921452 3.199660 15 H 2.457237 3.479561 2.631975 2.545770 4.036654 16 H 2.392435 2.776817 2.546080 3.106722 3.447922 6 7 8 9 10 6 H 0.000000 7 H 2.437296 0.000000 8 H 3.056316 1.801515 0.000000 9 C 3.199689 2.457102 2.392318 0.000000 10 C 3.573852 3.479600 2.777249 1.389270 0.000000 11 H 4.043077 2.631722 2.545499 1.075979 2.130198 12 H 2.922262 2.545623 3.106742 1.074243 2.127207 13 C 3.199367 4.036435 3.448383 2.412378 1.389242 14 H 4.423932 4.043174 2.922242 2.121246 1.075850 15 H 4.042785 5.000128 4.165521 3.378473 2.130143 16 H 2.921545 4.164699 4.023168 2.705585 2.127264 11 12 13 14 15 11 H 0.000000 12 H 1.801471 0.000000 13 C 3.378475 2.705577 0.000000 14 H 2.437476 3.056278 2.121178 0.000000 15 H 4.251542 3.756634 1.076002 2.437353 0.000000 16 H 3.756690 2.556048 1.074257 3.056316 1.801509 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 0.977195 -1.206058 -0.256899 2 6 0 1.412449 0.000119 0.277645 3 1 0 1.301316 -2.125566 0.198345 4 1 0 0.822830 -1.277908 -1.317550 5 6 0 0.976903 1.206332 -0.256586 6 1 0 1.804274 0.000006 1.279609 7 1 0 1.300538 2.125808 0.199041 8 1 0 0.823026 1.278383 -1.317306 9 6 0 -0.977221 1.206105 0.256566 10 6 0 -1.412455 -0.000233 -0.277654 11 1 0 -1.300914 2.125587 -0.198964 12 1 0 -0.823397 1.278105 1.317298 13 6 0 -0.976894 -1.206273 0.256898 14 1 0 -1.804258 -0.000468 -1.279624 15 1 0 -1.300604 -2.125955 -0.198270 16 1 0 -0.822668 -1.277942 1.317608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906361 4.0337634 2.4716368 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7595051311 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322449 A.U. after 11 cycles Convg = 0.3125D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03225 -0.95523 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50791 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47899 -0.33713 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28001 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34111 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53028 0.53983 Alpha virt. eigenvalues -- 0.57309 0.57357 0.88001 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06961 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09167 1.12132 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29576 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40629 1.41953 1.43380 Alpha virt. eigenvalues -- 1.45969 1.48849 1.61267 1.62736 1.67688 Alpha virt. eigenvalues -- 1.77722 1.95842 2.00062 2.28242 2.30808 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373118 0.438478 0.387643 0.397081 -0.112836 -0.042386 2 C 0.438478 5.303763 -0.044497 -0.049717 0.438400 0.407696 3 H 0.387643 -0.044497 0.471770 -0.024076 0.003386 -0.002380 4 H 0.397081 -0.049717 -0.024076 0.474381 0.000556 0.002274 5 C -0.112836 0.438400 0.003386 0.000556 5.373144 -0.042380 6 H -0.042386 0.407696 -0.002380 0.002274 -0.042380 0.468739 7 H 0.003386 -0.044493 -0.000062 -0.000042 0.387642 -0.002380 8 H 0.000553 -0.049733 -0.000042 0.001854 0.397084 0.002274 9 C -0.018447 -0.055802 0.000187 0.000461 0.093364 0.000219 10 C -0.055814 -0.052672 0.001083 -0.006389 -0.055808 0.000010 11 H 0.000187 0.001084 0.000000 -0.000011 -0.010557 -0.000016 12 H 0.000460 -0.006383 -0.000011 -0.000005 -0.020998 0.000397 13 C 0.093296 -0.055814 -0.010538 -0.021003 -0.018449 0.000215 14 H 0.000215 0.000010 -0.000016 0.000398 0.000218 0.000004 15 H -0.010546 0.001083 -0.000292 -0.000562 0.000187 -0.000016 16 H -0.020994 -0.006389 -0.000562 0.000958 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000553 -0.018447 -0.055814 0.000187 0.000460 2 C -0.044493 -0.049733 -0.055802 -0.052672 0.001084 -0.006383 3 H -0.000062 -0.000042 0.000187 0.001083 0.000000 -0.000011 4 H -0.000042 0.001854 0.000461 -0.006389 -0.000011 -0.000005 5 C 0.387642 0.397084 0.093364 -0.055808 -0.010557 -0.020998 6 H -0.002380 0.002274 0.000219 0.000010 -0.000016 0.000397 7 H 0.471778 -0.024074 -0.010552 0.001084 -0.000292 -0.000563 8 H -0.024074 0.474395 -0.021000 -0.006383 -0.000563 0.000958 9 C -0.010552 -0.021000 5.373108 0.438415 0.387642 0.397081 10 C 0.001084 -0.006383 0.438415 5.303786 -0.044474 -0.049746 11 H -0.000292 -0.000563 0.387642 -0.044474 0.471750 -0.024077 12 H -0.000563 0.000958 0.397081 -0.049746 -0.024077 0.474414 13 C 0.000187 0.000460 -0.112840 0.438478 0.003385 0.000554 14 H -0.000016 0.000397 -0.042378 0.407689 -0.002379 0.002275 15 H 0.000000 -0.000011 0.003385 -0.044484 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000556 -0.049738 -0.000042 0.001856 13 14 15 16 1 C 0.093296 0.000215 -0.010546 -0.020994 2 C -0.055814 0.000010 0.001083 -0.006389 3 H -0.010538 -0.000016 -0.000292 -0.000562 4 H -0.021003 0.000398 -0.000562 0.000958 5 C -0.018449 0.000218 0.000187 0.000461 6 H 0.000215 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000460 0.000397 -0.000011 -0.000005 9 C -0.112840 -0.042378 0.003385 0.000556 10 C 0.438478 0.407689 -0.044484 -0.049738 11 H 0.003385 -0.002379 -0.000062 -0.000042 12 H 0.000554 0.002275 -0.000042 0.001856 13 C 5.373117 -0.042389 0.387646 0.397081 14 H -0.042389 0.468753 -0.002379 0.002275 15 H 0.387646 -0.002379 0.471750 -0.024075 16 H 0.397081 0.002275 -0.024075 0.474407 Mulliken atomic charges: 1 1 C -0.433394 2 C -0.225013 3 H 0.218406 4 H 0.223841 5 C -0.433414 6 H 0.207331 7 H 0.218408 8 H 0.223836 9 C -0.433399 10 C -0.225036 11 H 0.218425 12 H 0.223830 13 C -0.433387 14 H 0.207322 15 H 0.218419 16 H 0.223824 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008853 2 C -0.017682 5 C 0.008831 9 C 0.008855 10 C -0.017714 13 C 0.008856 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8897 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3741 YY= -35.6422 ZZ= -36.8764 XY= -0.0012 XZ= 2.0246 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4098 YY= 3.3220 ZZ= 2.0878 XY= -0.0012 XZ= 2.0246 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0019 YYY= -0.0005 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.0022 XXZ= 0.0012 XZZ= 0.0000 YZZ= 0.0008 YYZ= -0.0007 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6422 YYYY= -308.2313 ZZZZ= -86.4952 XXXY= -0.0080 XXXZ= 13.2340 YYYX= -0.0032 YYYZ= 0.0024 ZZZX= 2.6513 ZZZY= 0.0006 XXYY= -111.4797 XXZZ= -73.4613 YYZZ= -68.8246 XXYZ= 0.0006 YYXZ= 4.0254 ZZXY= 0.0001 N-N= 2.317595051311D+02 E-N=-1.001859915070D+03 KE= 2.312267866875D+02 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 -0.000032196 -0.000002438 0.000027274 2 6 -0.000002672 0.000023871 0.000007873 3 1 0.000024453 0.000000249 -0.000007667 4 1 -0.000001107 -0.000005867 -0.000004829 5 6 0.000006762 -0.000010426 0.000002601 6 1 0.000000953 -0.000000362 -0.000000730 7 1 0.000003164 -0.000003561 -0.000011269 8 1 0.000014869 -0.000005164 0.000002414 9 6 -0.000024734 0.000009465 0.000024521 10 6 0.000017013 0.000004348 -0.000046625 11 1 0.000015398 -0.000001855 -0.000003425 12 1 -0.000020069 -0.000009696 -0.000000094 13 6 0.000019811 0.000005965 0.000026185 14 1 -0.000002719 -0.000003364 -0.000005485 15 1 -0.000007638 -0.000005978 0.000002002 16 1 -0.000011289 0.000004813 -0.000012746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046625 RMS 0.000014299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025246 RMS 0.000006164 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00016466 RMS(Int)= 0.00038057 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00038057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977629 1.206043 -0.256954 2 6 0 -1.412740 -0.000103 0.277665 3 1 0 -1.301348 2.125478 0.198192 4 1 0 -0.822949 1.277863 -1.317446 5 6 0 -0.976976 -1.206293 -0.256551 6 1 0 -1.804546 -0.000044 1.279637 7 1 0 -1.300499 -2.125757 0.199100 8 1 0 -0.823084 -1.278304 -1.317258 9 6 0 0.977295 -1.206066 0.256530 10 6 0 1.412746 0.000249 -0.277675 11 1 0 1.300876 -2.125536 -0.199024 12 1 0 0.823454 -1.278026 1.317249 13 6 0 0.977328 1.206258 0.256953 14 1 0 1.804530 0.000430 -1.279652 15 1 0 1.300636 2.125867 -0.198117 16 1 0 0.822788 1.277898 1.317503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389219 0.000000 3 H 1.075785 2.129981 0.000000 4 H 1.074116 2.127306 1.801242 0.000000 5 C 2.412336 1.389306 3.378270 2.705597 0.000000 6 H 2.121215 1.075853 2.437330 3.056374 2.121269 7 H 3.378331 2.130064 4.251235 3.756673 1.075964 8 H 2.705570 2.127269 3.756468 2.556167 1.074229 9 C 3.147009 2.677137 4.036682 3.447925 2.020502 10 C 2.677361 2.879544 3.479850 2.777005 2.677118 11 H 4.036627 3.479714 5.000047 4.164688 2.457016 12 H 3.448567 2.777478 4.165443 4.023037 2.392393 13 C 2.021375 2.677342 2.457800 2.392668 3.146966 14 H 3.199972 3.574362 4.043059 2.921799 3.199952 15 H 2.457647 3.479731 2.631992 2.545903 4.036610 16 H 2.392818 2.777072 2.546213 3.106671 3.447898 6 7 8 9 10 6 H 0.000000 7 H 2.437268 0.000000 8 H 3.056318 1.801512 0.000000 9 C 3.199981 2.457127 2.392361 0.000000 10 C 3.574380 3.479786 2.777474 1.389312 0.000000 11 H 4.043241 2.631664 2.545477 1.075945 2.130178 12 H 2.922506 2.545601 3.106721 1.074229 2.127212 13 C 3.199980 4.036603 3.448575 2.412324 1.389200 14 H 4.424409 4.043338 2.922486 2.121275 1.075850 15 H 4.042946 4.999999 4.165458 3.378318 2.130059 16 H 2.921892 4.164617 4.023061 2.705478 2.127212 11 12 13 14 15 11 H 0.000000 12 H 1.801468 0.000000 13 C 3.378379 2.705471 0.000000 14 H 2.437448 3.056281 2.121188 0.000000 15 H 4.251403 3.756398 1.075778 2.437439 0.000000 16 H 3.756565 2.555924 1.074142 3.056297 1.801248 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 0.977628 -1.206035 -0.256954 2 6 0 1.412740 0.000110 0.277665 3 1 0 1.301346 -2.125470 0.198192 4 1 0 0.822948 -1.277855 -1.317446 5 6 0 0.976978 1.206301 -0.256551 6 1 0 1.804546 0.000051 1.279637 7 1 0 1.300501 2.125764 0.199100 8 1 0 0.823085 1.278312 -1.317258 9 6 0 -0.977294 1.206076 0.256530 10 6 0 -1.412746 -0.000239 -0.277675 11 1 0 -1.300874 2.125545 -0.199024 12 1 0 -0.823453 1.278035 1.317249 13 6 0 -0.977329 -1.206249 0.256953 14 1 0 -1.804530 -0.000420 -1.279652 15 1 0 -1.300638 -2.125857 -0.198117 16 1 0 -0.822789 -1.277888 1.317503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908522 4.0322881 2.4711400 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7479575532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322384 A.U. after 8 cycles Convg = 0.4461D-08 -V/T = 2.0017 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 -0.000050834 -0.000178432 0.000050992 2 6 0.000080476 0.000121883 -0.000008212 3 1 -0.000031245 0.000131577 0.000070469 4 1 0.000019031 -0.000012987 -0.000082287 5 6 0.000121719 -0.000034300 0.000006095 6 1 -0.000000865 0.000005553 -0.000002401 7 1 -0.000009995 -0.000028015 -0.000011435 8 1 0.000002728 -0.000008953 -0.000010308 9 6 -0.000139678 -0.000014440 0.000021028 10 6 -0.000066154 0.000102335 -0.000030542 11 1 0.000028563 -0.000026308 -0.000003258 12 1 -0.000007928 -0.000013481 0.000012628 13 6 0.000038508 -0.000170021 0.000002425 14 1 -0.000000905 0.000002553 -0.000003813 15 1 0.000047983 0.000125359 -0.000076121 16 1 -0.000031403 -0.000002322 0.000064739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178432 RMS 0.000065117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000123451 RMS 0.000026781 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00016469 RMS(Int)= 0.00038055 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00038055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977121 1.206097 -0.256934 2 6 0 -1.412158 -0.000103 0.277624 3 1 0 -1.301354 2.125617 0.198286 4 1 0 -0.822773 1.277987 -1.317599 5 6 0 -0.976469 -1.206347 -0.256531 6 1 0 -1.804002 -0.000044 1.279581 7 1 0 -1.300506 -2.125896 0.199194 8 1 0 -0.822907 -1.278428 -1.317411 9 6 0 0.976787 -1.206120 0.256510 10 6 0 1.412165 0.000248 -0.277633 11 1 0 1.300882 -2.125675 -0.199117 12 1 0 0.823278 -1.278150 1.317402 13 6 0 0.976821 1.206312 0.256933 14 1 0 1.803986 0.000430 -1.279596 15 1 0 1.300642 2.126007 -0.198211 16 1 0 0.822611 1.278022 1.317656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389219 0.000000 3 H 1.076043 2.130084 0.000000 4 H 1.074245 2.127352 1.801506 0.000000 5 C 2.412444 1.389306 3.378519 2.705809 0.000000 6 H 2.121176 1.075853 2.437271 3.056390 2.121230 7 H 3.378581 2.130168 4.251513 3.757035 1.076223 8 H 2.705782 2.127315 3.756830 2.556415 1.074357 9 C 3.146454 2.676188 4.036557 3.447757 2.019510 10 C 2.676413 2.878387 3.479494 2.776525 2.676170 11 H 4.036502 3.479358 5.000305 4.164832 2.456581 12 H 3.448399 2.776998 4.165587 4.023251 2.391968 13 C 2.020383 2.676394 2.457365 2.392243 3.146412 14 H 3.199066 3.573306 4.042733 2.921208 3.199047 15 H 2.457211 3.479375 2.632033 2.545792 4.036485 16 H 2.392393 2.776592 2.546102 3.106744 3.447730 6 7 8 9 10 6 H 0.000000 7 H 2.437210 0.000000 8 H 3.056335 1.801775 0.000000 9 C 3.199076 2.456692 2.391935 0.000000 10 C 3.573324 3.479430 2.776994 1.389312 0.000000 11 H 4.042915 2.631705 2.545366 1.076204 2.130281 12 H 2.921915 2.545490 3.106793 1.074358 2.127259 13 C 3.199075 4.036479 3.448407 2.412432 1.389200 14 H 4.423456 4.043012 2.921895 2.121236 1.075850 15 H 4.042620 5.000258 4.165602 3.378568 2.130163 16 H 2.921301 4.164761 4.023275 2.705691 2.127258 11 12 13 14 15 11 H 0.000000 12 H 1.801732 0.000000 13 C 3.378629 2.705683 0.000000 14 H 2.437390 3.056297 2.121149 0.000000 15 H 4.251682 3.756759 1.076036 2.437380 0.000000 16 H 3.756927 2.556172 1.074270 3.056314 1.801512 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 0.977123 -1.206087 -0.256934 2 6 0 1.412158 0.000113 0.277624 3 1 0 1.301357 -2.125607 0.198286 4 1 0 0.822774 -1.277978 -1.317599 5 6 0 0.976467 1.206357 -0.256531 6 1 0 1.804002 0.000055 1.279581 7 1 0 1.300503 2.125906 0.199194 8 1 0 0.822905 1.278437 -1.317411 9 6 0 -0.976788 1.206128 0.256510 10 6 0 -1.412165 -0.000241 -0.277633 11 1 0 -1.300885 2.125682 -0.199117 12 1 0 -0.823279 1.278158 1.317402 13 6 0 -0.976819 -1.206305 0.256933 14 1 0 -1.803986 -0.000424 -1.279596 15 1 0 -1.300640 -2.125999 -0.198211 16 1 0 -0.822609 -1.278014 1.317656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904196 4.0352394 2.4721337 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7710543543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322353 A.U. after 7 cycles Convg = 0.2563D-08 -V/T = 2.0017 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 -0.000147229 -0.000026436 0.000023802 2 6 -0.000085922 0.000121972 0.000023938 3 1 0.000037626 -0.000024204 -0.000007484 4 1 0.000011029 -0.000009640 0.000007872 5 6 0.000025350 -0.000186353 -0.000021285 6 1 0.000002735 0.000005555 0.000000925 7 1 0.000058809 0.000127663 -0.000089428 8 1 -0.000005206 -0.000012261 0.000080060 9 6 -0.000043298 -0.000166492 0.000048420 10 6 0.000100241 0.000102465 -0.000062689 11 1 -0.000040250 0.000129376 0.000074731 12 1 0.000000003 -0.000016792 -0.000077751 13 6 0.000134850 -0.000018006 0.000029659 14 1 -0.000004506 0.000002552 -0.000007140 15 1 -0.000020808 -0.000030437 0.000001818 16 1 -0.000023424 0.000001038 -0.000025449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186353 RMS 0.000068773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132224 RMS 0.000029009 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 -- first step. ITU= 0 Eigenvalues --- -0.03392 0.01383 0.02271 0.02298 0.03266 Eigenvalues --- 0.03813 0.04366 0.05250 0.05334 0.05441 Eigenvalues --- 0.05674 0.06341 0.06385 0.06646 0.06663 Eigenvalues --- 0.10180 0.11205 0.11239 0.12896 0.14138 Eigenvalues --- 0.14507 0.14586 0.14762 0.14978 0.15128 Eigenvalues --- 0.15293 0.15298 0.18101 0.28672 0.28686 Eigenvalues --- 0.30415 0.31169 0.31696 0.32029 0.32550 Eigenvalues --- 0.33501 0.36500 0.36501 0.41451 0.45363 Eigenvalues --- 0.47448 0.47513 Eigenvectors required to have negative eigenvalues: R13 R4 R16 R14 R9 1 -0.36931 0.35389 -0.23655 -0.23653 0.22519 R5 R17 R15 R6 R10 1 0.22515 -0.16578 -0.16578 0.15246 0.15245 RFO step: Lambda0=4.915984397D-09 Lambda=-3.73518126D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007819 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62532 -0.00001 0.00000 0.00002 0.00002 2.62534 R2 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R3 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R4 3.81821 0.00001 0.00000 -0.00011 -0.00011 3.81810 R5 4.64350 0.00000 0.00000 -0.00010 -0.00010 4.64340 R6 4.52105 -0.00001 0.00000 -0.00018 -0.00018 4.52087 R7 2.62533 0.00003 0.00000 0.00002 0.00002 2.62534 R8 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R9 4.64380 -0.00001 0.00000 -0.00022 -0.00022 4.64358 R10 4.52076 0.00000 0.00000 -0.00007 -0.00007 4.52069 R11 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R12 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R13 3.81796 0.00000 0.00000 0.00015 0.00015 3.81811 R14 4.64304 0.00001 0.00000 0.00022 0.00022 4.64325 R15 4.52089 -0.00001 0.00000 -0.00011 -0.00011 4.52078 R16 4.64325 0.00000 0.00000 0.00011 0.00011 4.64336 R17 4.52083 -0.00001 0.00000 -0.00009 -0.00009 4.52073 R18 2.62534 0.00002 0.00000 0.00000 0.00000 2.62534 R19 2.03331 0.00000 0.00000 0.00001 0.00001 2.03332 R20 2.03003 0.00001 0.00000 0.00002 0.00002 2.03004 R21 2.62529 0.00001 0.00000 0.00006 0.00006 2.62534 R22 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R23 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R24 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 A1 2.07690 0.00002 0.00000 0.00012 0.00012 2.07701 A2 2.07487 -0.00001 0.00000 -0.00010 -0.00010 2.07477 A3 1.77752 0.00000 0.00000 0.00006 0.00006 1.77757 A4 2.22215 0.00000 0.00000 0.00006 0.00006 2.22221 A5 1.57936 0.00000 0.00000 0.00007 0.00007 1.57943 A6 1.98654 0.00000 0.00000 -0.00002 -0.00002 1.98651 A7 1.52000 -0.00001 0.00000 -0.00008 -0.00008 1.51991 A8 1.49322 0.00000 0.00000 -0.00004 -0.00004 1.49318 A9 1.43570 0.00000 0.00000 0.00002 0.00002 1.43572 A10 2.14086 0.00000 0.00000 0.00003 0.00003 2.14088 A11 0.76074 0.00000 0.00000 0.00002 0.00002 0.76075 A12 2.10324 0.00000 0.00000 -0.00005 -0.00005 2.10319 A13 2.06276 0.00001 0.00000 0.00003 0.00003 2.06279 A14 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A15 2.07694 0.00001 0.00000 0.00009 0.00009 2.07703 A16 2.07470 0.00000 0.00000 0.00006 0.00006 2.07476 A17 1.77773 0.00000 0.00000 -0.00005 -0.00005 1.77768 A18 2.22241 0.00000 0.00000 -0.00007 -0.00007 2.22234 A19 1.57978 0.00000 0.00000 -0.00008 -0.00008 1.57970 A20 1.98656 -0.00001 0.00000 -0.00004 -0.00004 1.98651 A21 1.51997 0.00000 0.00000 -0.00005 -0.00005 1.51992 A22 1.49284 0.00000 0.00000 0.00002 0.00002 1.49287 A23 1.43565 -0.00001 0.00000 -0.00009 -0.00009 1.43556 A24 2.14099 0.00000 0.00000 -0.00011 -0.00011 2.14088 A25 0.76078 0.00000 0.00000 0.00000 0.00000 0.76077 A26 1.77771 0.00000 0.00000 -0.00003 -0.00003 1.77768 A27 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A28 2.22236 0.00000 0.00000 -0.00004 -0.00004 2.22232 A29 1.51988 0.00000 0.00000 -0.00001 -0.00001 1.51987 A30 1.43567 -0.00001 0.00000 -0.00008 -0.00008 1.43559 A31 1.57980 0.00000 0.00000 -0.00010 -0.00010 1.57970 A32 1.49276 0.00000 0.00000 0.00006 0.00006 1.49281 A33 2.14103 -0.00001 0.00000 -0.00012 -0.00012 2.14091 A34 2.07714 -0.00001 0.00000 -0.00009 -0.00009 2.07706 A35 2.07459 0.00002 0.00000 0.00015 0.00015 2.07475 A36 1.98651 0.00000 0.00000 0.00001 0.00001 1.98652 A37 2.10323 -0.00001 0.00000 -0.00009 -0.00009 2.10315 A38 2.06282 0.00000 0.00000 0.00002 0.00002 2.06283 A39 2.06275 0.00001 0.00000 0.00007 0.00007 2.06282 A40 1.77755 0.00000 0.00000 0.00005 0.00005 1.77759 A41 0.76073 0.00000 0.00000 0.00002 0.00002 0.76075 A42 2.22214 0.00000 0.00000 0.00007 0.00007 2.22221 A43 1.51986 -0.00001 0.00000 -0.00003 -0.00003 1.51983 A44 1.43586 0.00000 0.00000 -0.00002 -0.00002 1.43584 A45 1.57942 0.00000 0.00000 0.00001 0.00001 1.57943 A46 1.49305 0.00000 0.00000 0.00001 0.00001 1.49306 A47 2.14104 -0.00001 0.00000 -0.00002 -0.00002 2.14101 A48 2.07706 0.00000 0.00000 -0.00004 -0.00004 2.07703 A49 2.07471 0.00001 0.00000 0.00002 0.00002 2.07473 A50 1.98652 0.00000 0.00000 0.00001 0.00001 1.98652 D1 -3.10286 0.00000 0.00000 0.00002 0.00002 -3.10285 D2 -0.31573 0.00000 0.00000 0.00003 0.00003 -0.31570 D3 0.62490 0.00000 0.00000 0.00004 0.00004 0.62493 D4 -2.87115 0.00000 0.00000 0.00005 0.00005 -2.87111 D5 -1.19495 0.00000 0.00000 0.00003 0.00003 -1.19492 D6 1.59219 0.00000 0.00000 0.00004 0.00004 1.59222 D7 -1.17500 0.00000 0.00000 0.00006 0.00006 -1.17494 D8 1.61214 0.00000 0.00000 0.00007 0.00007 1.61221 D9 -1.61603 0.00000 0.00000 0.00000 0.00000 -1.61603 D10 1.17110 0.00000 0.00000 0.00001 0.00001 1.17111 D11 0.95972 0.00000 0.00000 -0.00003 -0.00003 0.95969 D12 3.10255 0.00000 0.00000 0.00002 0.00002 3.10256 D13 -0.62541 0.00001 0.00000 0.00020 0.00020 -0.62521 D14 1.19470 0.00000 0.00000 0.00003 0.00003 1.19473 D15 1.17445 0.00000 0.00000 0.00007 0.00007 1.17452 D16 1.61591 0.00001 0.00000 0.00004 0.00004 1.61595 D17 0.31542 0.00000 0.00000 0.00000 0.00000 0.31543 D18 2.87066 0.00000 0.00000 0.00018 0.00018 2.87084 D19 -1.59242 0.00000 0.00000 0.00001 0.00001 -1.59241 D20 -1.61268 0.00000 0.00000 0.00006 0.00006 -1.61262 D21 -1.17121 0.00000 0.00000 0.00002 0.00002 -1.17119 D22 -0.95907 -0.00001 0.00000 -0.00017 -0.00017 -0.95924 D23 1.19469 0.00000 0.00000 0.00007 0.00007 1.19477 D24 -1.59241 0.00000 0.00000 0.00004 0.00004 -1.59237 D25 1.17435 0.00001 0.00000 0.00020 0.00020 1.17455 D26 -1.61275 0.00001 0.00000 0.00017 0.00017 -1.61258 D27 1.61593 0.00000 0.00000 0.00006 0.00006 1.61599 D28 -1.17117 0.00000 0.00000 0.00003 0.00003 -1.17114 D29 3.10247 0.00000 0.00000 0.00007 0.00007 3.10254 D30 0.31537 0.00000 0.00000 0.00004 0.00004 0.31541 D31 -0.62541 0.00000 0.00000 0.00021 0.00021 -0.62519 D32 2.87068 0.00000 0.00000 0.00018 0.00018 2.87086 D33 -1.19497 0.00000 0.00000 -0.00001 -0.00001 -1.19497 D34 -1.17495 -0.00001 0.00000 -0.00005 -0.00005 -1.17500 D35 -1.61610 0.00001 0.00000 0.00000 0.00000 -1.61610 D36 -3.10276 0.00000 0.00000 -0.00003 -0.00003 -3.10279 D37 0.62502 0.00000 0.00000 -0.00001 -0.00001 0.62501 D38 1.59215 0.00000 0.00000 0.00002 0.00002 1.59216 D39 1.61217 -0.00001 0.00000 -0.00003 -0.00003 1.61213 D40 1.17102 0.00001 0.00000 0.00002 0.00002 1.17103 D41 -0.31565 0.00000 0.00000 -0.00001 -0.00001 -0.31566 D42 -2.87105 0.00000 0.00000 0.00001 0.00001 -2.87104 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000328 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.621693D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4572 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3924 -DE/DX = 0.0 ! ! R7 R(2,5) 1.3893 -DE/DX = 0.0 ! ! R8 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R9 R(3,13) 2.4574 -DE/DX = 0.0 ! ! R10 R(4,13) 2.3923 -DE/DX = 0.0 ! ! R11 R(5,7) 1.076 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R13 R(5,9) 2.0204 -DE/DX = 0.0 ! ! R14 R(5,11) 2.457 -DE/DX = 0.0 ! ! R15 R(5,12) 2.3924 -DE/DX = 0.0 ! ! R16 R(7,9) 2.4571 -DE/DX = 0.0 ! ! R17 R(8,9) 2.3923 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R19 R(9,11) 1.076 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R21 R(10,13) 1.3892 -DE/DX = 0.0 ! ! R22 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R23 R(13,15) 1.076 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9976 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8812 -DE/DX = 0.0 ! ! A3 A(2,1,13) 101.8441 -DE/DX = 0.0 ! ! A4 A(2,1,15) 127.3201 -DE/DX = 0.0 ! ! A5 A(2,1,16) 90.4906 -DE/DX = 0.0 ! ! A6 A(3,1,4) 113.8201 -DE/DX = 0.0 ! ! A7 A(3,1,15) 87.0893 -DE/DX = 0.0 ! ! A8 A(3,1,16) 85.5551 -DE/DX = 0.0 ! ! A9 A(4,1,15) 82.2596 -DE/DX = 0.0 ! ! A10 A(4,1,16) 122.6621 -DE/DX = 0.0 ! ! A11 A(15,1,16) 43.5871 -DE/DX = 0.0 ! ! A12 A(1,2,5) 120.5065 -DE/DX = 0.0 ! ! A13 A(1,2,6) 118.1873 -DE/DX = 0.0 ! ! A14 A(5,2,6) 118.1904 -DE/DX = 0.0 ! ! A15 A(2,5,7) 119.0001 -DE/DX = 0.0 ! ! A16 A(2,5,8) 118.8713 -DE/DX = 0.0 ! ! A17 A(2,5,9) 101.8565 -DE/DX = 0.0 ! ! A18 A(2,5,11) 127.3347 -DE/DX = 0.0 ! ! A19 A(2,5,12) 90.5149 -DE/DX = 0.0 ! ! A20 A(7,5,8) 113.8212 -DE/DX = 0.0 ! ! A21 A(7,5,11) 87.088 -DE/DX = 0.0 ! ! A22 A(7,5,12) 85.5337 -DE/DX = 0.0 ! ! A23 A(8,5,11) 82.2568 -DE/DX = 0.0 ! ! A24 A(8,5,12) 122.6697 -DE/DX = 0.0 ! ! A25 A(11,5,12) 43.5893 -DE/DX = 0.0 ! ! A26 A(5,9,10) 101.8553 -DE/DX = 0.0 ! ! A27 A(7,9,8) 43.5896 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.3319 -DE/DX = 0.0 ! ! A29 A(7,9,11) 87.0826 -DE/DX = 0.0 ! ! A30 A(7,9,12) 82.258 -DE/DX = 0.0 ! ! A31 A(8,9,10) 90.5159 -DE/DX = 0.0 ! ! A32 A(8,9,11) 85.5287 -DE/DX = 0.0 ! ! A33 A(8,9,12) 122.6722 -DE/DX = 0.0 ! ! A34 A(10,9,11) 119.0116 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.8655 -DE/DX = 0.0 ! ! A36 A(11,9,12) 113.8185 -DE/DX = 0.0 ! ! A37 A(9,10,13) 120.5065 -DE/DX = 0.0 ! ! A38 A(9,10,14) 118.1907 -DE/DX = 0.0 ! ! A39 A(13,10,14) 118.1867 -DE/DX = 0.0 ! ! A40 A(1,13,10) 101.8459 -DE/DX = 0.0 ! ! A41 A(3,13,4) 43.5866 -DE/DX = 0.0 ! ! A42 A(3,13,10) 127.3193 -DE/DX = 0.0 ! ! A43 A(3,13,15) 87.0815 -DE/DX = 0.0 ! ! A44 A(3,13,16) 82.2687 -DE/DX = 0.0 ! ! A45 A(4,13,10) 90.4941 -DE/DX = 0.0 ! ! A46 A(4,13,15) 85.5453 -DE/DX = 0.0 ! ! A47 A(4,13,16) 122.6724 -DE/DX = 0.0 ! ! A48 A(10,13,15) 119.007 -DE/DX = 0.0 ! ! A49 A(10,13,16) 118.8721 -DE/DX = 0.0 ! ! A50 A(15,13,16) 113.8192 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.7809 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -18.0899 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 35.8039 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -164.5051 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) -68.4655 -DE/DX = 0.0 ! ! D6 D(13,1,2,6) 91.2255 -DE/DX = 0.0 ! ! D7 D(15,1,2,5) -67.3223 -DE/DX = 0.0 ! ! D8 D(15,1,2,6) 92.3687 -DE/DX = 0.0 ! ! D9 D(16,1,2,5) -92.5918 -DE/DX = 0.0 ! ! D10 D(16,1,2,6) 67.0992 -DE/DX = 0.0 ! ! D11 D(2,1,13,10) 54.9877 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 177.7628 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) -35.8331 -DE/DX = 0.0 ! ! D14 D(1,2,5,9) 68.4514 -DE/DX = 0.0 ! ! D15 D(1,2,5,11) 67.2909 -DE/DX = 0.0 ! ! D16 D(1,2,5,12) 92.5847 -DE/DX = 0.0 ! ! D17 D(6,2,5,7) 18.0725 -DE/DX = 0.0 ! ! D18 D(6,2,5,8) 164.4765 -DE/DX = 0.0 ! ! D19 D(6,2,5,9) -91.239 -DE/DX = 0.0 ! ! D20 D(6,2,5,11) -92.3995 -DE/DX = 0.0 ! ! D21 D(6,2,5,12) -67.1057 -DE/DX = 0.0 ! ! D22 D(2,5,9,10) -54.9509 -DE/DX = 0.0 ! ! D23 D(5,9,10,13) 68.4508 -DE/DX = 0.0 ! ! D24 D(5,9,10,14) -91.2382 -DE/DX = 0.0 ! ! D25 D(7,9,10,13) 67.2852 -DE/DX = 0.0 ! ! D26 D(7,9,10,14) -92.4038 -DE/DX = 0.0 ! ! D27 D(8,9,10,13) 92.5857 -DE/DX = 0.0 ! ! D28 D(8,9,10,14) -67.1033 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) 177.7582 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) 18.0692 -DE/DX = 0.0 ! ! D31 D(12,9,10,13) -35.8332 -DE/DX = 0.0 ! ! D32 D(12,9,10,14) 164.4778 -DE/DX = 0.0 ! ! D33 D(9,10,13,1) -68.4665 -DE/DX = 0.0 ! ! D34 D(9,10,13,3) -67.3195 -DE/DX = 0.0 ! ! D35 D(9,10,13,4) -92.5955 -DE/DX = 0.0 ! ! D36 D(9,10,13,15) -177.7751 -DE/DX = 0.0 ! ! D37 D(9,10,13,16) 35.8111 -DE/DX = 0.0 ! ! D38 D(14,10,13,1) 91.2233 -DE/DX = 0.0 ! ! D39 D(14,10,13,3) 92.3703 -DE/DX = 0.0 ! ! D40 D(14,10,13,4) 67.0943 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) -18.0853 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) -164.4991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977121 1.206097 -0.256934 2 6 0 -1.412158 -0.000103 0.277624 3 1 0 -1.301354 2.125617 0.198286 4 1 0 -0.822773 1.277987 -1.317599 5 6 0 -0.976469 -1.206347 -0.256531 6 1 0 -1.804002 -0.000044 1.279581 7 1 0 -1.300506 -2.125896 0.199194 8 1 0 -0.822907 -1.278428 -1.317411 9 6 0 0.976787 -1.206120 0.256510 10 6 0 1.412165 0.000248 -0.277633 11 1 0 1.300882 -2.125675 -0.199117 12 1 0 0.823278 -1.278150 1.317402 13 6 0 0.976821 1.206312 0.256933 14 1 0 1.803986 0.000430 -1.279596 15 1 0 1.300642 2.126007 -0.198211 16 1 0 0.822611 1.278022 1.317656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389219 0.000000 3 H 1.076043 2.130084 0.000000 4 H 1.074245 2.127352 1.801506 0.000000 5 C 2.412444 1.389306 3.378519 2.705809 0.000000 6 H 2.121176 1.075853 2.437271 3.056390 2.121230 7 H 3.378581 2.130168 4.251513 3.757035 1.076223 8 H 2.705782 2.127315 3.756830 2.556415 1.074357 9 C 3.146454 2.676188 4.036557 3.447757 2.019510 10 C 2.676413 2.878387 3.479494 2.776525 2.676170 11 H 4.036502 3.479358 5.000305 4.164832 2.456581 12 H 3.448399 2.776998 4.165587 4.023251 2.391968 13 C 2.020383 2.676394 2.457365 2.392243 3.146412 14 H 3.199066 3.573306 4.042733 2.921208 3.199047 15 H 2.457211 3.479375 2.632033 2.545792 4.036485 16 H 2.392393 2.776592 2.546102 3.106744 3.447730 6 7 8 9 10 6 H 0.000000 7 H 2.437210 0.000000 8 H 3.056335 1.801775 0.000000 9 C 3.199076 2.456692 2.391935 0.000000 10 C 3.573324 3.479430 2.776994 1.389312 0.000000 11 H 4.042915 2.631705 2.545366 1.076204 2.130281 12 H 2.921915 2.545490 3.106793 1.074358 2.127259 13 C 3.199075 4.036479 3.448407 2.412432 1.389200 14 H 4.423456 4.043012 2.921895 2.121236 1.075850 15 H 4.042620 5.000258 4.165602 3.378568 2.130163 16 H 2.921301 4.164761 4.023275 2.705691 2.127258 11 12 13 14 15 11 H 0.000000 12 H 1.801732 0.000000 13 C 3.378629 2.705683 0.000000 14 H 2.437390 3.056297 2.121149 0.000000 15 H 4.251682 3.756759 1.076036 2.437380 0.000000 16 H 3.756927 2.556172 1.074270 3.056314 1.801512 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 0.977123 -1.206087 -0.256934 2 6 0 1.412158 0.000113 0.277624 3 1 0 1.301357 -2.125607 0.198286 4 1 0 0.822774 -1.277978 -1.317599 5 6 0 0.976467 1.206357 -0.256531 6 1 0 1.804002 0.000055 1.279581 7 1 0 1.300503 2.125906 0.199194 8 1 0 0.822905 1.278437 -1.317411 9 6 0 -0.976788 1.206128 0.256510 10 6 0 -1.412165 -0.000241 -0.277633 11 1 0 -1.300885 2.125682 -0.199117 12 1 0 -0.823279 1.278158 1.317402 13 6 0 -0.976819 -1.206305 0.256933 14 1 0 -1.803986 -0.000424 -1.279596 15 1 0 -1.300640 -2.125999 -0.198211 16 1 0 -0.822609 -1.278014 1.317656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904196 4.0352394 2.4721337 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15033 Alpha occ. eigenvalues -- -11.15031 -1.10058 -1.03222 -0.95526 -0.87200 Alpha occ. eigenvalues -- -0.76458 -0.74763 -0.65468 -0.63077 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52884 -0.50789 -0.50760 -0.50294 Alpha occ. eigenvalues -- -0.47897 -0.33725 -0.28097 Alpha virt. eigenvalues -- 0.14408 0.20693 0.27998 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32781 0.33097 0.34117 0.37750 0.38025 Alpha virt. eigenvalues -- 0.38452 0.38819 0.41867 0.53026 0.53984 Alpha virt. eigenvalues -- 0.57309 0.57356 0.88004 0.88849 0.89370 Alpha virt. eigenvalues -- 0.93602 0.97942 0.98262 1.06964 1.07135 Alpha virt. eigenvalues -- 1.07490 1.09170 1.12131 1.14699 1.20028 Alpha virt. eigenvalues -- 1.26125 1.28952 1.29570 1.31540 1.33167 Alpha virt. eigenvalues -- 1.34284 1.38372 1.40628 1.41942 1.43374 Alpha virt. eigenvalues -- 1.45963 1.48843 1.61262 1.62736 1.67701 Alpha virt. eigenvalues -- 1.77729 1.95873 2.00084 2.28235 2.30840 Alpha virt. eigenvalues -- 2.75418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373254 0.438660 0.387639 0.397094 -0.112832 -0.042387 2 C 0.438660 5.303985 -0.044493 -0.049718 0.438164 0.407703 3 H 0.387639 -0.044493 0.471747 -0.024081 0.003385 -0.002380 4 H 0.397094 -0.049718 -0.024081 0.474381 0.000556 0.002274 5 C -0.112832 0.438164 0.003385 0.000556 5.373477 -0.042391 6 H -0.042387 0.407703 -0.002380 0.002274 -0.042391 0.468745 7 H 0.003386 -0.044491 -0.000062 -0.000042 0.387630 -0.002382 8 H 0.000555 -0.049731 -0.000042 0.001854 0.397076 0.002275 9 C -0.018438 -0.055929 0.000187 0.000461 0.093569 0.000220 10 C -0.055865 -0.052778 0.001084 -0.006400 -0.055935 0.000011 11 H 0.000187 0.001087 0.000000 -0.000011 -0.010585 -0.000016 12 H 0.000460 -0.006391 -0.000011 -0.000005 -0.021048 0.000398 13 C 0.093026 -0.055865 -0.010521 -0.021009 -0.018440 0.000215 14 H 0.000216 0.000010 -0.000016 0.000398 0.000220 0.000004 15 H -0.010530 0.001084 -0.000293 -0.000563 0.000187 -0.000016 16 H -0.021000 -0.006400 -0.000562 0.000958 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000555 -0.018438 -0.055865 0.000187 0.000460 2 C -0.044491 -0.049731 -0.055929 -0.052778 0.001087 -0.006391 3 H -0.000062 -0.000042 0.000187 0.001084 0.000000 -0.000011 4 H -0.000042 0.001854 0.000461 -0.006400 -0.000011 -0.000005 5 C 0.387630 0.397076 0.093569 -0.055935 -0.010585 -0.021048 6 H -0.002382 0.002275 0.000220 0.000011 -0.000016 0.000398 7 H 0.471820 -0.024060 -0.010579 0.001087 -0.000294 -0.000564 8 H -0.024060 0.474446 -0.021051 -0.006391 -0.000565 0.000960 9 C -0.010579 -0.021051 5.373440 0.438180 0.387631 0.397073 10 C 0.001087 -0.006391 0.438180 5.304008 -0.044472 -0.049745 11 H -0.000294 -0.000565 0.387631 -0.044472 0.471792 -0.024062 12 H -0.000564 0.000960 0.397073 -0.049745 -0.024062 0.474465 13 C 0.000187 0.000461 -0.112836 0.438659 0.003385 0.000556 14 H -0.000016 0.000398 -0.042388 0.407695 -0.002381 0.002275 15 H 0.000000 -0.000011 0.003384 -0.044479 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000555 -0.049738 -0.000042 0.001856 13 14 15 16 1 C 0.093026 0.000216 -0.010530 -0.021000 2 C -0.055865 0.000010 0.001084 -0.006400 3 H -0.010521 -0.000016 -0.000293 -0.000562 4 H -0.021009 0.000398 -0.000563 0.000958 5 C -0.018440 0.000220 0.000187 0.000461 6 H 0.000215 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112836 -0.042388 0.003384 0.000555 10 C 0.438659 0.407695 -0.044479 -0.049738 11 H 0.003385 -0.002381 -0.000062 -0.000042 12 H 0.000556 0.002275 -0.000042 0.001856 13 C 5.373253 -0.042389 0.387641 0.397094 14 H -0.042389 0.468758 -0.002380 0.002275 15 H 0.387641 -0.002380 0.471727 -0.024081 16 H 0.397094 0.002275 -0.024081 0.474408 Mulliken atomic charges: 1 1 C -0.433426 2 C -0.224899 3 H 0.218419 4 H 0.223850 5 C -0.433493 6 H 0.207329 7 H 0.218391 8 H 0.223830 9 C -0.433479 10 C -0.224922 11 H 0.218407 12 H 0.223824 13 C -0.433419 14 H 0.207321 15 H 0.218433 16 H 0.223833 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008843 2 C -0.017569 5 C 0.008728 9 C 0.008752 10 C -0.017601 13 C 0.008847 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6427 ZZ= -36.8772 XY= -0.0012 XZ= 2.0239 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4101 YY= 3.3223 ZZ= 2.0878 XY= -0.0012 XZ= 2.0239 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0019 YYY= -0.0099 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.0010 XXZ= 0.0012 XZZ= 0.0000 YZZ= -0.0003 YYZ= -0.0007 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5098 YYYY= -308.2591 ZZZZ= -86.4993 XXXY= -0.0080 XXXZ= 13.2267 YYYX= -0.0033 YYYZ= 0.0024 ZZZX= 2.6489 ZZZY= 0.0006 XXYY= -111.4584 XXZZ= -73.4429 YYZZ= -68.8299 XXYZ= 0.0006 YYXZ= 4.0263 ZZXY= 0.0001 N-N= 2.317710543543D+02 E-N=-1.001882698083D+03 KE= 2.312263660804D+02 1|1|UNPC-CHWS-LAP72|FTS|RHF|3-21G|C6H10|SMW110|29-Oct-2012|0||# opt=(t s,modredundant) freq hf/3-21g||Chair RCE Mod||0,1|C,-0.9771212546,1.20 60971314,-0.2569341583|C,-1.4121584719,-0.0001029439,0.2776240497|H,-1 .3013544527,2.1256172544,0.1982855035|H,-0.8227725843,1.2779872681,-1. 3175990814|C,-0.9764688095,-1.2063468653,-0.2565307854|H,-1.8040023921 ,-0.0000439797,1.2795810077|H,-1.3005056987,-2.125895995,0.1991941021| H,-0.8229068518,-1.2784277009,-1.3174111326|C,0.9767871228,-1.20612025 91,0.2565102546|C,1.4121647029,0.0002484936,-0.2776333178|H,1.30088233 53,-2.1256750007,-0.1991174459|H,0.8232778051,-1.2781499168,1.31740227 42|C,0.9768205576,1.2063121752,0.2569330559|H,1.8039859143,0.000430134 6,-1.2795955285|H,1.300642075,2.1260065447,-0.1982106273|H,0.822610762 4,1.2780217595,1.3176563195||Version=EM64W-G09RevC.01|State=1-A|HF=-23 1.6193224|RMSD=2.563e-009|RMSF=6.877e-005|Dipole=-0.0000561,0.000265,0 .0000094|Quadrupole=-4.022278,2.4700364,1.5522417,-0.0008559,-1.504751 4,-0.0003322|PG=C01 [X(C6H10)]||@ IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 12:55:00 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\smw110\Desktop\Module_3\22d_chair_RCE_Mod.chk ------------- Chair RCE Mod ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9771212546,1.2060971314,-0.2569341583 C,0,-1.4121584719,-0.0001029439,0.2776240497 H,0,-1.3013544527,2.1256172544,0.1982855035 H,0,-0.8227725843,1.2779872681,-1.3175990814 C,0,-0.9764688095,-1.2063468653,-0.2565307854 H,0,-1.8040023921,-0.0000439797,1.2795810077 H,0,-1.3005056987,-2.125895995,0.1991941021 H,0,-0.8229068518,-1.2784277009,-1.3174111326 C,0,0.9767871228,-1.2061202591,0.2565102546 C,0,1.4121647029,0.0002484936,-0.2776333178 H,0,1.3008823353,-2.1256750007,-0.1991174459 H,0,0.8232778051,-1.2781499168,1.3174022742 C,0,0.9768205576,1.2063121752,0.2569330559 H,0,1.8039859143,0.0004301346,-1.2795955285 H,0,1.300642075,2.1260065447,-0.1982106273 H,0,0.8226107624,1.2780217595,1.3176563195 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0204 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4572 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3924 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(3,13) 2.4574 calculate D2E/DX2 analytically ! ! R10 R(4,13) 2.3922 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0762 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0744 calculate D2E/DX2 analytically ! ! R13 R(5,9) 2.0195 calculate D2E/DX2 analytically ! ! R14 R(5,11) 2.4566 calculate D2E/DX2 analytically ! ! R15 R(5,12) 2.392 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.4567 calculate D2E/DX2 analytically ! ! R17 R(8,9) 2.3919 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0762 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0744 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.3892 calculate D2E/DX2 analytically ! ! R22 R(10,14) 1.0758 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0004 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8832 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 101.8341 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 127.3108 calculate D2E/DX2 analytically ! ! A5 A(2,1,16) 90.4826 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 113.8165 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 87.0933 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 85.5578 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 82.2619 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 122.6664 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 43.5878 calculate D2E/DX2 analytically ! ! A12 A(1,2,5) 120.511 calculate D2E/DX2 analytically ! ! A13 A(1,2,6) 118.1882 calculate D2E/DX2 analytically ! ! A14 A(5,2,6) 118.186 calculate D2E/DX2 analytically ! ! A15 A(2,5,7) 118.9871 calculate D2E/DX2 analytically ! ! A16 A(2,5,8) 118.8638 calculate D2E/DX2 analytically ! ! A17 A(2,5,9) 101.8613 calculate D2E/DX2 analytically ! ! A18 A(2,5,11) 127.3482 calculate D2E/DX2 analytically ! ! A19 A(2,5,12) 90.5176 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 113.8189 calculate D2E/DX2 analytically ! ! A21 A(7,5,11) 87.1037 calculate D2E/DX2 analytically ! ! A22 A(7,5,12) 85.5414 calculate D2E/DX2 analytically ! ! A23 A(8,5,11) 82.2683 calculate D2E/DX2 analytically ! ! A24 A(8,5,12) 122.6969 calculate D2E/DX2 analytically ! ! A25 A(11,5,12) 43.6035 calculate D2E/DX2 analytically ! ! A26 A(5,9,10) 101.8601 calculate D2E/DX2 analytically ! ! A27 A(7,9,8) 43.6038 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.3454 calculate D2E/DX2 analytically ! ! A29 A(7,9,11) 87.0983 calculate D2E/DX2 analytically ! ! A30 A(7,9,12) 82.2695 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 90.5186 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 85.5364 calculate D2E/DX2 analytically ! ! A33 A(8,9,12) 122.6994 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 118.9986 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 118.858 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 113.8161 calculate D2E/DX2 analytically ! ! A37 A(9,10,13) 120.511 calculate D2E/DX2 analytically ! ! A38 A(9,10,14) 118.1862 calculate D2E/DX2 analytically ! ! A39 A(13,10,14) 118.1875 calculate D2E/DX2 analytically ! ! A40 A(1,13,10) 101.8359 calculate D2E/DX2 analytically ! ! A41 A(3,13,4) 43.5873 calculate D2E/DX2 analytically ! ! A42 A(3,13,10) 127.31 calculate D2E/DX2 analytically ! ! A43 A(3,13,15) 87.0854 calculate D2E/DX2 analytically ! ! A44 A(3,13,16) 82.271 calculate D2E/DX2 analytically ! ! A45 A(4,13,10) 90.4861 calculate D2E/DX2 analytically ! ! A46 A(4,13,15) 85.5481 calculate D2E/DX2 analytically ! ! A47 A(4,13,16) 122.6766 calculate D2E/DX2 analytically ! ! A48 A(10,13,15) 119.0098 calculate D2E/DX2 analytically ! ! A49 A(10,13,16) 118.8741 calculate D2E/DX2 analytically ! ! A50 A(15,13,16) 113.8156 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -177.7798 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -18.0869 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 35.8041 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -164.503 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,5) -68.4645 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,6) 91.2285 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,5) -67.3204 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,6) 92.3725 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,5) -92.592 calculate D2E/DX2 analytically ! ! D10 D(16,1,2,6) 67.1009 calculate D2E/DX2 analytically ! ! D11 D(2,1,13,10) 54.9849 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 177.7871 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) -35.8515 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,9) 68.4585 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,11) 67.2924 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,12) 92.5982 calculate D2E/DX2 analytically ! ! D17 D(6,2,5,7) 18.0937 calculate D2E/DX2 analytically ! ! D18 D(6,2,5,8) 164.4552 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,9) -91.2349 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,11) -92.4009 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,12) -67.0952 calculate D2E/DX2 analytically ! ! D22 D(2,5,9,10) -54.9481 calculate D2E/DX2 analytically ! ! D23 D(5,9,10,13) 68.458 calculate D2E/DX2 analytically ! ! D24 D(5,9,10,14) -91.2341 calculate D2E/DX2 analytically ! ! D25 D(7,9,10,13) 67.2868 calculate D2E/DX2 analytically ! ! D26 D(7,9,10,14) -92.4052 calculate D2E/DX2 analytically ! ! D27 D(8,9,10,13) 92.5992 calculate D2E/DX2 analytically ! ! D28 D(8,9,10,14) -67.0928 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) 177.7825 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) 18.0905 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,13) -35.8516 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,14) 164.4564 calculate D2E/DX2 analytically ! ! D33 D(9,10,13,1) -68.4655 calculate D2E/DX2 analytically ! ! D34 D(9,10,13,3) -67.3176 calculate D2E/DX2 analytically ! ! D35 D(9,10,13,4) -92.5958 calculate D2E/DX2 analytically ! ! D36 D(9,10,13,15) -177.774 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,16) 35.8113 calculate D2E/DX2 analytically ! ! D38 D(14,10,13,1) 91.2263 calculate D2E/DX2 analytically ! ! D39 D(14,10,13,3) 92.3741 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,4) 67.096 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) -18.0822 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) -164.497 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 -0.977121 1.206097 -0.256934 2 6 0 -1.412158 -0.000103 0.277624 3 1 0 -1.301354 2.125617 0.198286 4 1 0 -0.822773 1.277987 -1.317599 5 6 0 -0.976469 -1.206347 -0.256531 6 1 0 -1.804002 -0.000044 1.279581 7 1 0 -1.300506 -2.125896 0.199194 8 1 0 -0.822907 -1.278428 -1.317411 9 6 0 0.976787 -1.206120 0.256510 10 6 0 1.412165 0.000248 -0.277633 11 1 0 1.300882 -2.125675 -0.199117 12 1 0 0.823278 -1.278150 1.317402 13 6 0 0.976821 1.206312 0.256933 14 1 0 1.803986 0.000430 -1.279596 15 1 0 1.300642 2.126007 -0.198211 16 1 0 0.822611 1.278022 1.317656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389219 0.000000 3 H 1.076043 2.130084 0.000000 4 H 1.074245 2.127352 1.801506 0.000000 5 C 2.412444 1.389306 3.378519 2.705809 0.000000 6 H 2.121176 1.075853 2.437271 3.056390 2.121230 7 H 3.378581 2.130168 4.251513 3.757035 1.076223 8 H 2.705782 2.127315 3.756830 2.556415 1.074357 9 C 3.146454 2.676188 4.036557 3.447757 2.019510 10 C 2.676413 2.878387 3.479494 2.776525 2.676170 11 H 4.036502 3.479358 5.000305 4.164832 2.456581 12 H 3.448399 2.776998 4.165587 4.023251 2.391968 13 C 2.020383 2.676394 2.457365 2.392243 3.146412 14 H 3.199066 3.573306 4.042733 2.921208 3.199047 15 H 2.457211 3.479375 2.632033 2.545792 4.036485 16 H 2.392393 2.776592 2.546102 3.106744 3.447730 6 7 8 9 10 6 H 0.000000 7 H 2.437210 0.000000 8 H 3.056335 1.801775 0.000000 9 C 3.199076 2.456692 2.391935 0.000000 10 C 3.573324 3.479430 2.776994 1.389312 0.000000 11 H 4.042915 2.631705 2.545366 1.076204 2.130281 12 H 2.921915 2.545490 3.106793 1.074358 2.127259 13 C 3.199075 4.036479 3.448407 2.412432 1.389200 14 H 4.423456 4.043012 2.921895 2.121236 1.075850 15 H 4.042620 5.000258 4.165602 3.378568 2.130163 16 H 2.921301 4.164761 4.023275 2.705691 2.127258 11 12 13 14 15 11 H 0.000000 12 H 1.801732 0.000000 13 C 3.378629 2.705683 0.000000 14 H 2.437390 3.056297 2.121149 0.000000 15 H 4.251682 3.756759 1.076036 2.437380 0.000000 16 H 3.756927 2.556172 1.074270 3.056314 1.801512 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 0.977123 -1.206087 -0.256934 2 6 0 1.412158 0.000113 0.277624 3 1 0 1.301357 -2.125607 0.198286 4 1 0 0.822774 -1.277978 -1.317599 5 6 0 0.976467 1.206357 -0.256531 6 1 0 1.804002 0.000055 1.279581 7 1 0 1.300503 2.125906 0.199194 8 1 0 0.822905 1.278437 -1.317411 9 6 0 -0.976788 1.206128 0.256510 10 6 0 -1.412165 -0.000241 -0.277633 11 1 0 -1.300885 2.125682 -0.199117 12 1 0 -0.823279 1.278158 1.317402 13 6 0 -0.976819 -1.206305 0.256933 14 1 0 -1.803986 -0.000424 -1.279596 15 1 0 -1.300640 -2.125999 -0.198211 16 1 0 -0.822609 -1.278014 1.317656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904196 4.0352394 2.4721337 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7710543543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\smw110\Desktop\Module_3\22d_chair_RCE_Mod.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322353 A.U. after 1 cycles Convg = 0.7977D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.49D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.07D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.09D-08 6.85D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.41D-09 1.69D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-10 3.78D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.35D-12 5.60D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.75D-13 1.49D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-14 4.00D-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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. 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= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-12 5.55D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.87D-08. Inverted reduced A of dimension 298 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15033 Alpha occ. eigenvalues -- -11.15031 -1.10058 -1.03222 -0.95526 -0.87200 Alpha occ. eigenvalues -- -0.76458 -0.74763 -0.65468 -0.63077 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52884 -0.50789 -0.50760 -0.50294 Alpha occ. eigenvalues -- -0.47897 -0.33725 -0.28097 Alpha virt. eigenvalues -- 0.14408 0.20693 0.27998 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32781 0.33097 0.34117 0.37750 0.38025 Alpha virt. eigenvalues -- 0.38452 0.38819 0.41867 0.53026 0.53984 Alpha virt. eigenvalues -- 0.57309 0.57356 0.88004 0.88849 0.89370 Alpha virt. eigenvalues -- 0.93602 0.97942 0.98262 1.06964 1.07135 Alpha virt. eigenvalues -- 1.07490 1.09170 1.12131 1.14699 1.20028 Alpha virt. eigenvalues -- 1.26125 1.28952 1.29570 1.31540 1.33167 Alpha virt. eigenvalues -- 1.34284 1.38372 1.40628 1.41942 1.43374 Alpha virt. eigenvalues -- 1.45963 1.48843 1.61262 1.62736 1.67701 Alpha virt. eigenvalues -- 1.77729 1.95873 2.00084 2.28235 2.30840 Alpha virt. eigenvalues -- 2.75418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373254 0.438660 0.387639 0.397094 -0.112832 -0.042387 2 C 0.438660 5.303985 -0.044493 -0.049718 0.438164 0.407703 3 H 0.387639 -0.044493 0.471747 -0.024081 0.003385 -0.002380 4 H 0.397094 -0.049718 -0.024081 0.474381 0.000556 0.002274 5 C -0.112832 0.438164 0.003385 0.000556 5.373477 -0.042391 6 H -0.042387 0.407703 -0.002380 0.002274 -0.042391 0.468745 7 H 0.003386 -0.044491 -0.000062 -0.000042 0.387630 -0.002382 8 H 0.000555 -0.049731 -0.000042 0.001854 0.397076 0.002275 9 C -0.018438 -0.055929 0.000187 0.000461 0.093569 0.000220 10 C -0.055865 -0.052778 0.001084 -0.006400 -0.055935 0.000011 11 H 0.000187 0.001087 0.000000 -0.000011 -0.010585 -0.000016 12 H 0.000460 -0.006391 -0.000011 -0.000005 -0.021048 0.000398 13 C 0.093026 -0.055865 -0.010521 -0.021009 -0.018440 0.000215 14 H 0.000216 0.000010 -0.000016 0.000398 0.000220 0.000004 15 H -0.010530 0.001084 -0.000293 -0.000563 0.000187 -0.000016 16 H -0.021000 -0.006400 -0.000562 0.000958 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000555 -0.018438 -0.055865 0.000187 0.000460 2 C -0.044491 -0.049731 -0.055929 -0.052778 0.001087 -0.006391 3 H -0.000062 -0.000042 0.000187 0.001084 0.000000 -0.000011 4 H -0.000042 0.001854 0.000461 -0.006400 -0.000011 -0.000005 5 C 0.387630 0.397076 0.093569 -0.055935 -0.010585 -0.021048 6 H -0.002382 0.002275 0.000220 0.000011 -0.000016 0.000398 7 H 0.471820 -0.024060 -0.010579 0.001087 -0.000294 -0.000564 8 H -0.024060 0.474446 -0.021051 -0.006391 -0.000565 0.000960 9 C -0.010579 -0.021051 5.373440 0.438180 0.387631 0.397073 10 C 0.001087 -0.006391 0.438180 5.304008 -0.044472 -0.049745 11 H -0.000294 -0.000565 0.387631 -0.044472 0.471792 -0.024062 12 H -0.000564 0.000960 0.397073 -0.049745 -0.024062 0.474465 13 C 0.000187 0.000461 -0.112836 0.438659 0.003385 0.000556 14 H -0.000016 0.000398 -0.042388 0.407695 -0.002381 0.002275 15 H 0.000000 -0.000011 0.003384 -0.044479 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000555 -0.049738 -0.000042 0.001856 13 14 15 16 1 C 0.093026 0.000216 -0.010530 -0.021000 2 C -0.055865 0.000010 0.001084 -0.006400 3 H -0.010521 -0.000016 -0.000293 -0.000562 4 H -0.021009 0.000398 -0.000563 0.000958 5 C -0.018440 0.000220 0.000187 0.000461 6 H 0.000215 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112836 -0.042388 0.003384 0.000555 10 C 0.438659 0.407695 -0.044479 -0.049738 11 H 0.003385 -0.002381 -0.000062 -0.000042 12 H 0.000556 0.002275 -0.000042 0.001856 13 C 5.373253 -0.042389 0.387641 0.397094 14 H -0.042389 0.468758 -0.002380 0.002275 15 H 0.387641 -0.002380 0.471727 -0.024081 16 H 0.397094 0.002275 -0.024081 0.474408 Mulliken atomic charges: 1 1 C -0.433426 2 C -0.224899 3 H 0.218419 4 H 0.223850 5 C -0.433493 6 H 0.207329 7 H 0.218391 8 H 0.223830 9 C -0.433479 10 C -0.224922 11 H 0.218407 12 H 0.223824 13 C -0.433419 14 H 0.207321 15 H 0.218433 16 H 0.223833 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008843 2 C -0.017569 5 C 0.008728 9 C 0.008752 10 C -0.017601 13 C 0.008847 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084293 2 C -0.212741 3 H 0.018119 4 H -0.009723 5 C 0.084432 6 H 0.027434 7 H 0.017965 8 H -0.009794 9 C 0.084464 10 C -0.212767 11 H 0.017983 12 H -0.009803 13 C 0.084320 14 H 0.027427 15 H 0.018133 16 H -0.009742 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092689 2 C -0.185307 3 H 0.000000 4 H 0.000000 5 C 0.092603 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092644 10 C -0.185340 11 H 0.000000 12 H 0.000000 13 C 0.092711 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6427 ZZ= -36.8772 XY= -0.0012 XZ= 2.0239 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4101 YY= 3.3223 ZZ= 2.0878 XY= -0.0012 XZ= 2.0239 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0019 YYY= -0.0099 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.0010 XXZ= 0.0012 XZZ= 0.0000 YZZ= -0.0003 YYZ= -0.0007 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5098 YYYY= -308.2591 ZZZZ= -86.4993 XXXY= -0.0080 XXXZ= 13.2267 YYYX= -0.0033 YYYZ= 0.0024 ZZZX= 2.6489 ZZZY= 0.0006 XXYY= -111.4584 XXZZ= -73.4429 YYZZ= -68.8299 XXYZ= 0.0006 YYXZ= 4.0263 ZZXY= 0.0001 N-N= 2.317710543543D+02 E-N=-1.001882698057D+03 KE= 2.312263660728D+02 Exact polarizability: 64.155 -0.001 70.939 5.809 0.001 49.767 Approx polarizability: 63.864 -0.001 69.183 7.402 0.001 45.882 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 --- -817.8260 -1.1023 0.0004 0.0008 0.0009 1.9363 Low frequencies --- 7.9385 209.8904 396.3304 ****** 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 -- -817.8260 209.8902 396.3304 Red. masses -- 9.8913 2.2198 6.7670 Frc consts -- 3.8978 0.0576 0.6263 IR Inten -- 5.8745 1.5816 0.0000 Raman Activ -- 0.0011 0.0000 16.8780 Depolar (P) -- 0.2813 0.7449 0.3859 Depolar (U) -- 0.4391 0.8538 0.5569 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 4 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 5 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 10 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 11 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 12 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 13 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.03 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.3188 422.0495 497.3018 Red. masses -- 4.3775 1.9983 1.8047 Frc consts -- 0.4535 0.2097 0.2630 IR Inten -- 0.0001 6.3680 0.0000 Raman Activ -- 17.1991 0.0005 3.8975 Depolar (P) -- 0.7500 0.7441 0.5421 Depolar (U) -- 0.8571 0.8533 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 4 1 -0.25 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 5 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 11 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 12 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 13 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.4142 574.9522 876.4503 Red. masses -- 1.5781 2.6366 1.6031 Frc consts -- 0.2596 0.5135 0.7256 IR Inten -- 1.2997 0.0000 172.0933 Raman Activ -- 0.0000 36.2141 0.0129 Depolar (P) -- 0.7489 0.7496 0.7223 Depolar (U) -- 0.8564 0.8569 0.8387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 3 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.38 -0.03 0.12 4 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.15 -0.04 -0.03 5 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.35 0.00 0.18 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.37 0.03 0.12 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 10 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.14 0.00 -0.01 11 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.35 -0.03 0.11 12 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.13 -0.03 -0.03 13 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.31 0.00 0.17 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.35 0.03 0.11 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 10 11 12 A A A Frequencies -- 876.9070 905.8198 910.1668 Red. masses -- 1.3920 1.1817 1.1448 Frc consts -- 0.6307 0.5713 0.5588 IR Inten -- 0.2254 30.2522 0.0122 Raman Activ -- 9.7227 0.0007 0.7384 Depolar (P) -- 0.7218 0.4598 0.7500 Depolar (U) -- 0.8384 0.6299 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 -0.06 0.00 0.00 -0.02 0.00 3 1 0.30 -0.02 -0.15 -0.42 -0.02 0.17 0.20 -0.11 -0.25 4 1 -0.13 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.19 0.07 5 6 0.01 0.03 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 6 1 0.40 0.00 -0.15 0.00 -0.11 0.00 0.00 0.06 0.00 7 1 0.29 0.02 -0.15 0.42 -0.02 -0.17 -0.21 -0.11 0.26 8 1 -0.13 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 9 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 10 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 11 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 12 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 13 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 14 1 -0.43 0.00 0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 15 1 -0.32 -0.02 0.16 0.42 -0.02 -0.17 0.20 0.11 -0.25 16 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.5789 1087.2819 1097.2358 Red. masses -- 1.2969 1.9477 1.2728 Frc consts -- 0.7944 1.3566 0.9029 IR Inten -- 3.4678 0.0001 38.1954 Raman Activ -- 0.0000 36.5431 0.0000 Depolar (P) -- 0.4267 0.1282 0.2723 Depolar (U) -- 0.5981 0.2272 0.4281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 3 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 4 1 -0.24 0.29 0.10 0.03 0.09 -0.01 0.24 -0.08 -0.05 5 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 6 1 0.00 0.20 0.00 -0.33 0.00 0.18 0.42 0.00 -0.16 7 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 8 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 9 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 10 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 11 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 12 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 13 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 14 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 15 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.7998 1135.4787 1137.7504 Red. masses -- 1.0523 1.7034 1.0261 Frc consts -- 0.7609 1.2940 0.7826 IR Inten -- 0.0010 4.2859 2.7902 Raman Activ -- 3.5612 0.0001 0.0004 Depolar (P) -- 0.7500 0.7488 0.6587 Depolar (U) -- 0.8571 0.8563 0.7942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 3 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.05 4 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 5 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 7 1 -0.25 0.16 -0.10 0.31 -0.27 0.10 0.24 -0.12 0.06 8 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 11 1 -0.25 -0.16 -0.10 0.32 0.27 0.10 -0.23 -0.12 -0.05 12 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 13 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 14 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1165.2774 1222.2697 1247.8198 Red. masses -- 1.2569 1.1710 1.2331 Frc consts -- 1.0056 1.0307 1.1312 IR Inten -- 0.0003 0.0000 0.0023 Raman Activ -- 21.0312 12.7084 7.7157 Depolar (P) -- 0.6658 0.0872 0.7500 Depolar (U) -- 0.7994 0.1604 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.02 -0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 3 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 -0.35 -0.06 0.09 4 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.34 -0.05 0.05 5 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.06 0.01 0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 7 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.07 -0.09 8 1 0.16 0.00 -0.01 0.44 0.03 -0.12 0.32 -0.05 -0.05 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.06 -0.01 0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 11 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.07 -0.09 12 1 -0.16 0.00 0.01 -0.44 0.03 0.12 0.32 0.05 -0.05 13 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.02 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 -0.40 0.20 0.00 0.03 -0.02 0.01 -0.35 0.06 0.09 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.34 0.05 0.05 22 23 24 A A A Frequencies -- 1267.5773 1367.9991 1391.6331 Red. masses -- 1.3419 1.4590 1.8704 Frc consts -- 1.2704 1.6087 2.1342 IR Inten -- 6.1944 2.9526 0.0000 Raman Activ -- 0.0028 0.0001 23.8922 Depolar (P) -- 0.7495 0.0537 0.2112 Depolar (U) -- 0.8568 0.1020 0.3488 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 4 1 -0.39 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 5 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.24 -0.03 0.14 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.07 0.20 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 1 -0.24 0.03 0.14 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 12 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 0.19 0.39 0.03 13 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.39 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1412.0004 1414.5334 1575.3154 Red. masses -- 1.3654 1.9607 1.4008 Frc consts -- 1.6039 2.3114 2.0481 IR Inten -- 0.0001 1.1754 4.9049 Raman Activ -- 26.0970 0.0036 0.0000 Depolar (P) -- 0.7500 0.7458 0.1128 Depolar (U) -- 0.8571 0.8544 0.2028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 4 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 5 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 7 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 12 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 13 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 15 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.08 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1606.0809 1677.8429 1679.5530 Red. masses -- 1.2442 1.4323 1.2231 Frc consts -- 1.8909 2.3756 2.0328 IR Inten -- 0.0000 0.1977 11.5327 Raman Activ -- 18.3036 0.0010 0.0001 Depolar (P) -- 0.7500 0.6502 0.7473 Depolar (U) -- 0.8571 0.7880 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 3 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 4 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 5 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 8 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 9 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 10 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 11 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 12 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.32 -0.05 13 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.8150 1732.0765 3297.7533 Red. masses -- 1.2185 2.5169 1.0597 Frc consts -- 2.0282 4.4489 6.7900 IR Inten -- 0.0001 0.0000 12.1441 Raman Activ -- 18.7747 3.2978 17.8877 Depolar (P) -- 0.7471 0.7500 0.7495 Depolar (U) -- 0.8552 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.01 0.00 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 0.02 -0.07 0.03 4 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.00 0.00 -0.02 5 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 -0.01 -0.04 0.01 6 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.08 0.00 -0.20 7 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.16 0.46 0.24 8 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.07 0.02 -0.40 9 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 -0.01 0.04 0.01 10 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.01 11 1 0.06 0.15 0.33 0.03 0.02 0.22 0.15 -0.45 0.23 12 1 -0.07 0.33 -0.05 -0.04 0.32 -0.06 -0.07 -0.02 -0.39 13 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.00 -0.01 0.00 14 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.08 0.00 -0.19 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.02 0.06 0.03 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.00 0.00 -0.02 34 35 36 A A A Frequencies -- 3299.1542 3303.0253 3305.2217 Red. masses -- 1.0595 1.0622 1.0577 Frc consts -- 6.7942 6.8280 6.8081 IR Inten -- 6.8143 3.5434 38.7921 Raman Activ -- 31.2829 143.5144 11.4161 Depolar (P) -- 0.7499 0.2470 0.3146 Depolar (U) -- 0.8571 0.3962 0.4787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 0.00 -0.02 0.00 0.01 -0.04 -0.02 2 6 0.00 0.00 0.01 -0.01 0.00 -0.03 0.00 0.00 -0.01 3 1 0.15 -0.45 0.23 -0.07 0.20 -0.10 -0.13 0.38 -0.20 4 1 -0.07 -0.02 -0.41 0.03 0.01 0.13 0.06 0.02 0.38 5 6 0.00 0.01 -0.01 0.01 0.03 -0.01 0.00 -0.02 0.01 6 1 -0.06 0.00 -0.16 0.13 0.00 0.33 0.05 0.00 0.11 7 1 -0.02 -0.06 -0.04 -0.13 -0.37 -0.19 0.08 0.21 0.11 8 1 0.02 0.00 0.10 0.06 -0.01 0.32 -0.04 0.01 -0.26 9 6 0.00 -0.01 -0.01 -0.01 0.03 0.01 0.00 -0.02 -0.01 10 6 0.00 0.00 0.01 0.01 0.00 0.03 0.00 0.00 0.01 11 1 -0.02 0.06 -0.03 0.13 -0.38 0.20 -0.08 0.22 -0.11 12 1 0.02 0.00 0.10 -0.06 -0.01 -0.32 0.04 0.01 0.26 13 6 -0.01 -0.04 0.02 0.00 -0.02 0.00 -0.01 -0.04 0.02 14 1 -0.06 0.00 -0.16 -0.13 0.00 -0.33 -0.04 0.00 -0.11 15 1 0.15 0.45 0.23 0.07 0.20 0.10 0.13 0.38 0.20 16 1 -0.07 0.02 -0.41 -0.03 0.01 -0.13 -0.06 0.02 -0.38 37 38 39 A A A Frequencies -- 3316.7095 3319.1832 3371.4063 Red. masses -- 1.0880 1.0842 1.1146 Frc consts -- 7.0516 7.0376 7.4643 IR Inten -- 26.3705 0.0249 5.9916 Raman Activ -- 0.0117 315.0874 1.6019 Depolar (P) -- 0.7285 0.1466 0.6522 Depolar (U) -- 0.8429 0.2557 0.7895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.09 0.25 -0.12 4 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 -0.05 -0.02 -0.32 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.05 6 1 0.23 0.00 0.58 0.21 0.00 0.53 0.01 0.00 0.02 7 1 0.02 0.06 0.03 0.04 0.11 0.05 0.11 0.32 0.15 8 1 -0.03 0.01 -0.21 -0.04 0.01 -0.25 0.06 -0.03 0.40 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.05 10 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 11 1 0.02 -0.06 0.03 -0.04 0.11 -0.05 -0.11 0.32 -0.15 12 1 -0.03 -0.01 -0.21 0.04 0.01 0.25 -0.06 -0.03 -0.40 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.53 -0.01 0.00 -0.02 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.09 0.26 0.12 16 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.05 -0.02 0.32 40 41 42 A A A Frequencies -- 3377.2363 3377.4293 3382.1735 Red. masses -- 1.1145 1.1135 1.1121 Frc consts -- 7.4892 7.4840 7.4955 IR Inten -- 0.1225 0.8109 42.7327 Raman Activ -- 120.7660 92.8834 1.7529 Depolar (P) -- 0.6496 0.7418 0.7500 Depolar (U) -- 0.7876 0.8518 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.02 -0.05 0.01 -0.02 0.05 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.08 -0.25 0.12 0.10 -0.31 0.15 -0.10 0.31 -0.15 4 1 0.05 0.02 0.30 0.06 0.03 0.40 -0.06 -0.03 -0.41 5 6 -0.01 -0.02 -0.05 0.01 0.02 0.04 0.01 0.02 0.03 6 1 0.06 0.00 0.16 0.01 0.00 0.01 -0.06 0.00 -0.16 7 1 0.10 0.31 0.15 -0.08 -0.24 -0.12 -0.08 -0.23 -0.11 8 1 0.06 -0.03 0.40 -0.05 0.02 -0.34 -0.05 0.02 -0.31 9 6 0.01 -0.01 0.02 0.02 -0.03 0.05 0.01 -0.02 0.03 10 6 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.01 11 1 -0.06 0.17 -0.08 -0.12 0.36 -0.17 -0.08 0.23 -0.11 12 1 -0.03 -0.02 -0.20 -0.07 -0.04 -0.48 -0.05 -0.02 -0.31 13 6 0.02 0.03 0.05 -0.01 -0.01 -0.02 0.01 0.02 0.05 14 1 -0.06 0.00 -0.15 -0.02 0.00 -0.06 -0.06 0.00 -0.16 15 1 -0.12 -0.36 -0.18 0.05 0.16 0.07 -0.10 -0.30 -0.15 16 1 -0.07 0.04 -0.45 0.03 -0.01 0.22 -0.06 0.03 -0.41 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 -- 393.15386 447.24514 730.03383 X 0.99990 -0.00007 0.01382 Y 0.00007 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19366 0.11864 Rotational constants (GHZ): 4.59042 4.03524 2.47213 1 imaginary frequencies ignored. Zero-point vibrational energy 400706.0 (Joules/Mol) 95.77103 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.98 570.23 603.31 607.23 715.51 (Kelvin) 760.27 827.23 1261.01 1261.67 1303.27 1309.53 1466.94 1564.35 1578.68 1593.87 1633.70 1636.97 1676.57 1758.57 1795.33 1823.76 1968.24 2002.25 2031.55 2035.20 2266.52 2310.79 2414.04 2416.50 2418.31 2492.07 4744.73 4746.74 4752.31 4755.47 4772.00 4775.56 4850.70 4859.08 4859.36 4866.19 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157978 Thermal correction to Enthalpy= 0.158922 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460400 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.841 73.254 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.355 14.879 7.771 Vibration 1 0.642 1.826 2.045 Vibration 2 0.763 1.478 0.976 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.187 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813415D-57 -57.089688 -131.453864 Total V=0 0.129087D+14 13.110884 30.188925 Vib (Bot) 0.216991D-69 -69.663557 -160.406269 Vib (Bot) 1 0.946328D+00 -0.023958 -0.055166 Vib (Bot) 2 0.450921D+00 -0.345899 -0.796463 Vib (Bot) 3 0.418967D+00 -0.377820 -0.869963 Vib (Bot) 4 0.415387D+00 -0.381547 -0.878544 Vib (Bot) 5 0.331280D+00 -0.479804 -1.104790 Vib (Bot) 6 0.303105D+00 -0.518407 -1.193675 Vib (Bot) 7 0.266373D+00 -0.574510 -1.322857 Vib (V=0) 0.344361D+01 0.537014 1.236521 Vib (V=0) 1 0.157030D+01 0.195982 0.451265 Vib (V=0) 2 0.117330D+01 0.069408 0.159818 Vib (V=0) 3 0.115233D+01 0.061577 0.141785 Vib (V=0) 4 0.115004D+01 0.060711 0.139793 Vib (V=0) 5 0.109979D+01 0.041309 0.095118 Vib (V=0) 6 0.108470D+01 0.035309 0.081302 Vib (V=0) 7 0.106653D+01 0.027972 0.064409 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128254D+06 5.108072 11.761770 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147230 -0.000026434 0.000023801 2 6 -0.000085920 0.000121970 0.000023935 3 1 0.000037625 -0.000024204 -0.000007483 4 1 0.000011029 -0.000009640 0.000007873 5 6 0.000025350 -0.000186356 -0.000021288 6 1 0.000002735 0.000005556 0.000000927 7 1 0.000058809 0.000127664 -0.000089429 8 1 -0.000005207 -0.000012260 0.000080062 9 6 -0.000043297 -0.000166496 0.000048422 10 6 0.000100238 0.000102464 -0.000062686 11 1 -0.000040250 0.000129378 0.000074732 12 1 0.000000004 -0.000016792 -0.000077753 13 6 0.000134851 -0.000018004 0.000029660 14 1 -0.000004506 0.000002553 -0.000007143 15 1 -0.000020807 -0.000030436 0.000001818 16 1 -0.000023424 0.000001037 -0.000025449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186356 RMS 0.000068773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132224 RMS 0.000029009 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 --- -0.04057 0.00727 0.00744 0.00838 0.00880 Eigenvalues --- 0.01700 0.01781 0.01960 0.02027 0.02280 Eigenvalues --- 0.02622 0.02625 0.02737 0.02783 0.02947 Eigenvalues --- 0.04878 0.06923 0.07877 0.08673 0.09157 Eigenvalues --- 0.10252 0.10261 0.10644 0.10828 0.13309 Eigenvalues --- 0.13402 0.13939 0.16146 0.28867 0.29063 Eigenvalues --- 0.30877 0.31801 0.32070 0.33083 0.33900 Eigenvalues --- 0.36188 0.36753 0.38530 0.38981 0.43493 Eigenvalues --- 0.51549 0.54503 Eigenvectors required to have negative eigenvalues: R13 R4 R9 R5 R16 1 -0.35336 0.35330 0.19890 0.19885 -0.19880 R14 D29 D36 D12 D1 1 -0.19877 0.13339 0.13338 0.13338 0.13337 Angle between quadratic step and forces= 76.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027490 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62524 -0.00005 0.00000 0.00009 0.00009 2.62534 R2 2.03343 -0.00004 0.00000 -0.00010 -0.00010 2.03333 R3 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R4 3.81797 0.00007 0.00000 0.00009 0.00009 3.81806 R5 4.64346 0.00002 0.00000 -0.00015 -0.00015 4.64331 R6 4.52097 0.00000 0.00000 -0.00027 -0.00027 4.52070 R7 2.62541 0.00010 0.00000 -0.00007 -0.00007 2.62534 R8 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R9 4.64375 0.00001 0.00000 -0.00044 -0.00044 4.64331 R10 4.52068 0.00001 0.00000 0.00002 0.00002 4.52070 R11 2.03377 -0.00013 0.00000 -0.00044 -0.00044 2.03333 R12 2.03024 -0.00006 0.00000 -0.00022 -0.00022 2.03002 R13 3.81632 0.00004 0.00000 0.00174 0.00174 3.81806 R14 4.64226 -0.00003 0.00000 0.00104 0.00104 4.64331 R15 4.52016 -0.00001 0.00000 0.00054 0.00054 4.52070 R16 4.64247 -0.00004 0.00000 0.00083 0.00083 4.64331 R17 4.52010 -0.00001 0.00000 0.00060 0.00060 4.52070 R18 2.62542 0.00009 0.00000 -0.00008 -0.00008 2.62534 R19 2.03373 -0.00013 0.00000 -0.00040 -0.00040 2.03333 R20 2.03024 -0.00005 0.00000 -0.00022 -0.00022 2.03002 R21 2.62521 -0.00003 0.00000 0.00013 0.00013 2.62534 R22 2.03306 0.00001 0.00000 0.00000 0.00000 2.03306 R23 2.03341 -0.00005 0.00000 -0.00008 -0.00008 2.03333 R24 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002 A1 2.07695 0.00001 0.00000 0.00013 0.00013 2.07707 A2 2.07490 0.00000 0.00000 -0.00016 -0.00016 2.07474 A3 1.77734 0.00002 0.00000 0.00028 0.00028 1.77762 A4 2.22199 0.00001 0.00000 0.00029 0.00029 2.22228 A5 1.57922 0.00001 0.00000 0.00032 0.00032 1.57954 A6 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A7 1.52006 -0.00002 0.00000 -0.00026 -0.00026 1.51981 A8 1.49327 0.00000 0.00000 -0.00029 -0.00029 1.49297 A9 1.43574 -0.00001 0.00000 -0.00006 -0.00006 1.43568 A10 2.14093 -0.00003 0.00000 -0.00001 -0.00001 2.14092 A11 0.76075 -0.00001 0.00000 0.00002 0.00002 0.76077 A12 2.10331 -0.00003 0.00000 -0.00017 -0.00017 2.10314 A13 2.06277 0.00001 0.00000 0.00006 0.00006 2.06283 A14 2.06273 0.00002 0.00000 0.00009 0.00009 2.06283 A15 2.07672 0.00000 0.00000 0.00036 0.00036 2.07707 A16 2.07456 0.00001 0.00000 0.00018 0.00018 2.07474 A17 1.77782 0.00001 0.00000 -0.00019 -0.00019 1.77762 A18 2.22264 -0.00002 0.00000 -0.00037 -0.00037 2.22228 A19 1.57983 0.00001 0.00000 -0.00029 -0.00029 1.57954 A20 1.98651 -0.00002 0.00000 0.00000 0.00000 1.98651 A21 1.52025 0.00001 0.00000 -0.00044 -0.00044 1.51981 A22 1.49298 0.00001 0.00000 0.00000 0.00000 1.49297 A23 1.43585 0.00001 0.00000 -0.00017 -0.00017 1.43569 A24 2.14146 -0.00002 0.00000 -0.00055 -0.00055 2.14092 A25 0.76102 -0.00004 0.00000 -0.00025 -0.00025 0.76077 A26 1.77779 0.00001 0.00000 -0.00017 -0.00017 1.77762 A27 0.76103 -0.00004 0.00000 -0.00026 -0.00026 0.76077 A28 2.22260 -0.00002 0.00000 -0.00032 -0.00032 2.22228 A29 1.52015 0.00001 0.00000 -0.00034 -0.00034 1.51981 A30 1.43587 0.00001 0.00000 -0.00019 -0.00019 1.43569 A31 1.57985 0.00001 0.00000 -0.00031 -0.00031 1.57954 A32 1.49289 0.00001 0.00000 0.00008 0.00008 1.49297 A33 2.14151 -0.00002 0.00000 -0.00059 -0.00059 2.14092 A34 2.07692 -0.00001 0.00000 0.00016 0.00016 2.07707 A35 2.07446 0.00002 0.00000 0.00028 0.00028 2.07474 A36 1.98647 -0.00001 0.00000 0.00005 0.00005 1.98651 A37 2.10331 -0.00004 0.00000 -0.00017 -0.00017 2.10314 A38 2.06274 0.00002 0.00000 0.00009 0.00009 2.06283 A39 2.06276 0.00002 0.00000 0.00007 0.00007 2.06283 A40 1.77737 0.00002 0.00000 0.00025 0.00025 1.77762 A41 0.76074 -0.00001 0.00000 0.00003 0.00003 0.76077 A42 2.22198 0.00001 0.00000 0.00030 0.00030 2.22228 A43 1.51993 -0.00002 0.00000 -0.00012 -0.00012 1.51981 A44 1.43590 -0.00001 0.00000 -0.00021 -0.00021 1.43568 A45 1.57928 0.00000 0.00000 0.00026 0.00026 1.57954 A46 1.49310 0.00000 0.00000 -0.00012 -0.00012 1.49297 A47 2.14111 -0.00003 0.00000 -0.00019 -0.00019 2.14092 A48 2.07711 -0.00001 0.00000 -0.00004 -0.00004 2.07707 A49 2.07474 0.00001 0.00000 0.00000 0.00000 2.07474 A50 1.98646 0.00001 0.00000 0.00006 0.00006 1.98651 D1 -3.10284 0.00002 0.00000 0.00016 0.00016 -3.10268 D2 -0.31568 0.00001 0.00000 0.00011 0.00011 -0.31556 D3 0.62490 -0.00001 0.00000 0.00013 0.00013 0.62503 D4 -2.87112 -0.00001 0.00000 0.00008 0.00008 -2.87104 D5 -1.19493 0.00002 0.00000 0.00006 0.00006 -1.19487 D6 1.59224 0.00001 0.00000 0.00001 0.00001 1.59224 D7 -1.17496 0.00000 0.00000 0.00015 0.00015 -1.17482 D8 1.61220 -0.00001 0.00000 0.00010 0.00010 1.61230 D9 -1.61604 0.00002 0.00000 0.00000 0.00000 -1.61604 D10 1.17113 0.00001 0.00000 -0.00005 -0.00005 1.17108 D11 0.95967 0.00004 0.00000 -0.00017 -0.00017 0.95950 D12 3.10297 0.00000 0.00000 -0.00029 -0.00029 3.10268 D13 -0.62573 0.00000 0.00000 0.00069 0.00069 -0.62503 D14 1.19483 -0.00001 0.00000 0.00005 0.00005 1.19487 D15 1.17447 0.00000 0.00000 0.00034 0.00034 1.17482 D16 1.61614 -0.00002 0.00000 -0.00010 -0.00010 1.61604 D17 0.31579 0.00001 0.00000 -0.00023 -0.00023 0.31556 D18 2.87028 0.00001 0.00000 0.00075 0.00075 2.87103 D19 -1.59235 0.00000 0.00000 0.00010 0.00010 -1.59224 D20 -1.61270 0.00001 0.00000 0.00040 0.00040 -1.61230 D21 -1.17103 -0.00001 0.00000 -0.00005 -0.00005 -1.17108 D22 -0.95903 -0.00002 0.00000 -0.00047 -0.00047 -0.95950 D23 1.19482 0.00000 0.00000 0.00006 0.00006 1.19487 D24 -1.59233 0.00000 0.00000 0.00009 0.00009 -1.59224 D25 1.17438 0.00001 0.00000 0.00044 0.00044 1.17482 D26 -1.61278 0.00002 0.00000 0.00047 0.00047 -1.61230 D27 1.61616 -0.00002 0.00000 -0.00012 -0.00012 1.61604 D28 -1.17099 -0.00001 0.00000 -0.00009 -0.00009 -1.17108 D29 3.10289 0.00000 0.00000 -0.00021 -0.00021 3.10268 D30 0.31574 0.00001 0.00000 -0.00017 -0.00017 0.31556 D31 -0.62573 -0.00001 0.00000 0.00070 0.00070 -0.62503 D32 2.87031 0.00000 0.00000 0.00073 0.00073 2.87103 D33 -1.19495 0.00002 0.00000 0.00007 0.00007 -1.19487 D34 -1.17491 -0.00001 0.00000 0.00010 0.00010 -1.17482 D35 -1.61610 0.00003 0.00000 0.00006 0.00006 -1.61604 D36 -3.10274 0.00002 0.00000 0.00006 0.00006 -3.10268 D37 0.62502 0.00000 0.00000 0.00001 0.00001 0.62503 D38 1.59220 0.00001 0.00000 0.00005 0.00005 1.59224 D39 1.61223 -0.00001 0.00000 0.00007 0.00007 1.61230 D40 1.17105 0.00002 0.00000 0.00003 0.00003 1.17108 D41 -0.31559 0.00001 0.00000 0.00003 0.00003 -0.31556 D42 -2.87101 -0.00001 0.00000 -0.00002 -0.00002 -2.87104 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001153 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-1.244493D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0204 -DE/DX = 0.0001 ! ! R5 R(1,15) 2.4572 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3924 -DE/DX = 0.0 ! ! R7 R(2,5) 1.3893 -DE/DX = 0.0001 ! ! R8 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R9 R(3,13) 2.4574 -DE/DX = 0.0 ! ! R10 R(4,13) 2.3922 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0762 -DE/DX = -0.0001 ! ! R12 R(5,8) 1.0744 -DE/DX = -0.0001 ! ! R13 R(5,9) 2.0195 -DE/DX = 0.0 ! ! R14 R(5,11) 2.4566 -DE/DX = 0.0 ! ! R15 R(5,12) 2.392 -DE/DX = 0.0 ! ! R16 R(7,9) 2.4567 -DE/DX = 0.0 ! ! R17 R(8,9) 2.3919 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3893 -DE/DX = 0.0001 ! ! R19 R(9,11) 1.0762 -DE/DX = -0.0001 ! ! R20 R(9,12) 1.0744 -DE/DX = -0.0001 ! ! R21 R(10,13) 1.3892 -DE/DX = 0.0 ! ! R22 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R23 R(13,15) 1.076 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0004 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8832 -DE/DX = 0.0 ! ! A3 A(2,1,13) 101.8341 -DE/DX = 0.0 ! ! A4 A(2,1,15) 127.3108 -DE/DX = 0.0 ! ! A5 A(2,1,16) 90.4826 -DE/DX = 0.0 ! ! A6 A(3,1,4) 113.8165 -DE/DX = 0.0 ! ! A7 A(3,1,15) 87.0933 -DE/DX = 0.0 ! ! A8 A(3,1,16) 85.5578 -DE/DX = 0.0 ! ! A9 A(4,1,15) 82.2619 -DE/DX = 0.0 ! ! A10 A(4,1,16) 122.6664 -DE/DX = 0.0 ! ! A11 A(15,1,16) 43.5878 -DE/DX = 0.0 ! ! A12 A(1,2,5) 120.511 -DE/DX = 0.0 ! ! A13 A(1,2,6) 118.1882 -DE/DX = 0.0 ! ! A14 A(5,2,6) 118.186 -DE/DX = 0.0 ! ! A15 A(2,5,7) 118.9871 -DE/DX = 0.0 ! ! A16 A(2,5,8) 118.8638 -DE/DX = 0.0 ! ! A17 A(2,5,9) 101.8613 -DE/DX = 0.0 ! ! A18 A(2,5,11) 127.3482 -DE/DX = 0.0 ! ! A19 A(2,5,12) 90.5176 -DE/DX = 0.0 ! ! A20 A(7,5,8) 113.8189 -DE/DX = 0.0 ! ! A21 A(7,5,11) 87.1037 -DE/DX = 0.0 ! ! A22 A(7,5,12) 85.5414 -DE/DX = 0.0 ! ! A23 A(8,5,11) 82.2683 -DE/DX = 0.0 ! ! A24 A(8,5,12) 122.6969 -DE/DX = 0.0 ! ! A25 A(11,5,12) 43.6035 -DE/DX = 0.0 ! ! A26 A(5,9,10) 101.8601 -DE/DX = 0.0 ! ! A27 A(7,9,8) 43.6038 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.3454 -DE/DX = 0.0 ! ! A29 A(7,9,11) 87.0983 -DE/DX = 0.0 ! ! A30 A(7,9,12) 82.2695 -DE/DX = 0.0 ! ! A31 A(8,9,10) 90.5186 -DE/DX = 0.0 ! ! A32 A(8,9,11) 85.5364 -DE/DX = 0.0 ! ! A33 A(8,9,12) 122.6994 -DE/DX = 0.0 ! ! A34 A(10,9,11) 118.9986 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.858 -DE/DX = 0.0 ! ! A36 A(11,9,12) 113.8161 -DE/DX = 0.0 ! ! A37 A(9,10,13) 120.511 -DE/DX = 0.0 ! ! A38 A(9,10,14) 118.1862 -DE/DX = 0.0 ! ! A39 A(13,10,14) 118.1875 -DE/DX = 0.0 ! ! A40 A(1,13,10) 101.8359 -DE/DX = 0.0 ! ! A41 A(3,13,4) 43.5873 -DE/DX = 0.0 ! ! A42 A(3,13,10) 127.31 -DE/DX = 0.0 ! ! A43 A(3,13,15) 87.0854 -DE/DX = 0.0 ! ! A44 A(3,13,16) 82.271 -DE/DX = 0.0 ! ! A45 A(4,13,10) 90.4861 -DE/DX = 0.0 ! ! A46 A(4,13,15) 85.5481 -DE/DX = 0.0 ! ! A47 A(4,13,16) 122.6766 -DE/DX = 0.0 ! ! A48 A(10,13,15) 119.0098 -DE/DX = 0.0 ! ! A49 A(10,13,16) 118.8741 -DE/DX = 0.0 ! ! A50 A(15,13,16) 113.8156 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.7798 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -18.0869 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 35.8041 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -164.503 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) -68.4645 -DE/DX = 0.0 ! ! D6 D(13,1,2,6) 91.2285 -DE/DX = 0.0 ! ! D7 D(15,1,2,5) -67.3204 -DE/DX = 0.0 ! ! D8 D(15,1,2,6) 92.3725 -DE/DX = 0.0 ! ! D9 D(16,1,2,5) -92.592 -DE/DX = 0.0 ! ! D10 D(16,1,2,6) 67.1009 -DE/DX = 0.0 ! ! D11 D(2,1,13,10) 54.9849 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 177.7871 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) -35.8515 -DE/DX = 0.0 ! ! D14 D(1,2,5,9) 68.4585 -DE/DX = 0.0 ! ! D15 D(1,2,5,11) 67.2924 -DE/DX = 0.0 ! ! D16 D(1,2,5,12) 92.5982 -DE/DX = 0.0 ! ! D17 D(6,2,5,7) 18.0937 -DE/DX = 0.0 ! ! D18 D(6,2,5,8) 164.4552 -DE/DX = 0.0 ! ! D19 D(6,2,5,9) -91.2349 -DE/DX = 0.0 ! ! D20 D(6,2,5,11) -92.4009 -DE/DX = 0.0 ! ! D21 D(6,2,5,12) -67.0952 -DE/DX = 0.0 ! ! D22 D(2,5,9,10) -54.9481 -DE/DX = 0.0 ! ! D23 D(5,9,10,13) 68.458 -DE/DX = 0.0 ! ! D24 D(5,9,10,14) -91.2341 -DE/DX = 0.0 ! ! D25 D(7,9,10,13) 67.2868 -DE/DX = 0.0 ! ! D26 D(7,9,10,14) -92.4052 -DE/DX = 0.0 ! ! D27 D(8,9,10,13) 92.5992 -DE/DX = 0.0 ! ! D28 D(8,9,10,14) -67.0928 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) 177.7825 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) 18.0905 -DE/DX = 0.0 ! ! D31 D(12,9,10,13) -35.8516 -DE/DX = 0.0 ! ! D32 D(12,9,10,14) 164.4564 -DE/DX = 0.0 ! ! D33 D(9,10,13,1) -68.4655 -DE/DX = 0.0 ! ! D34 D(9,10,13,3) -67.3176 -DE/DX = 0.0 ! ! D35 D(9,10,13,4) -92.5958 -DE/DX = 0.0 ! ! D36 D(9,10,13,15) -177.774 -DE/DX = 0.0 ! ! D37 D(9,10,13,16) 35.8113 -DE/DX = 0.0 ! ! D38 D(14,10,13,1) 91.2263 -DE/DX = 0.0 ! ! D39 D(14,10,13,3) 92.3741 -DE/DX = 0.0 ! ! D40 D(14,10,13,4) 67.096 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) -18.0822 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) -164.497 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP72|Freq|RHF|3-21G|C6H10|SMW110|29-Oct-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Chair RCE Mod ||0,1|C,-0.9771212546,1.2060971314,-0.2569341583|C,-1.4121584719,-0.00 01029439,0.2776240497|H,-1.3013544527,2.1256172544,0.1982855035|H,-0.8 227725843,1.2779872681,-1.3175990814|C,-0.9764688095,-1.2063468653,-0. 2565307854|H,-1.8040023921,-0.0000439797,1.2795810077|H,-1.3005056987, -2.125895995,0.1991941021|H,-0.8229068518,-1.2784277009,-1.3174111326| C,0.9767871228,-1.2061202591,0.2565102546|C,1.4121647029,0.0002484936, -0.2776333178|H,1.3008823353,-2.1256750007,-0.1991174459|H,0.823277805 1,-1.2781499168,1.3174022742|C,0.9768205576,1.2063121752,0.2569330559| H,1.8039859143,0.0004301346,-1.2795955285|H,1.300642075,2.1260065447,- 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Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 12:55:24 2012.