Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3068. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt_631g.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcall,ts) rb3lyp/6-31g(d) scrf geom=connectivity --------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=2,74=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ----------------- Chair ts_opt_631g ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97966 -1.204 -0.25705 H 1.30515 -2.12294 0.19832 H 0.82637 -1.27586 -1.31789 C 1.41223 0.00311 0.27769 C 0.97384 1.20835 -0.25645 H 1.29549 2.12859 0.19901 H 0.81977 1.2798 -1.31721 H 1.80376 0.00354 1.27976 C -0.97949 1.20402 0.25649 H -1.30511 2.12278 -0.19915 H -0.82632 1.27632 1.31731 C -1.41227 -0.00321 -0.27776 C -0.97404 -1.20826 0.25701 H -1.29602 -2.12892 -0.19745 H -0.81926 -1.27893 1.3177 H -1.80343 -0.00437 -1.27998 Add virtual bond connecting atoms C9 and C5 Dist= 3.82D+00. Add virtual bond connecting atoms C13 and C1 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0202 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(4,8) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.0196 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(12,16) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8261 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0098 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 100.5474 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8579 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 96.4964 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 101.8292 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.4995 calculate D2E/DX2 analytically ! ! A8 A(1,4,8) 118.1749 calculate D2E/DX2 analytically ! ! A9 A(5,4,8) 118.2028 calculate D2E/DX2 analytically ! ! A10 A(4,5,6) 119.0051 calculate D2E/DX2 analytically ! ! A11 A(4,5,7) 118.8549 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 101.8702 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 113.8255 calculate D2E/DX2 analytically ! ! A14 A(6,5,9) 100.5713 calculate D2E/DX2 analytically ! ! A15 A(7,5,9) 96.4434 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 100.5631 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 96.4743 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 101.8581 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8189 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0035 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8578 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 120.4931 calculate D2E/DX2 analytically ! ! A23 A(9,12,16) 118.192 calculate D2E/DX2 analytically ! ! A24 A(13,12,16) 118.1851 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 101.8453 calculate D2E/DX2 analytically ! ! A26 A(1,13,14) 100.5861 calculate D2E/DX2 analytically ! ! A27 A(1,13,15) 96.4336 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 119.0248 calculate D2E/DX2 analytically ! ! A29 A(12,13,15) 118.8527 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 113.819 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7348 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,8) -18.0632 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 35.8575 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,8) -164.4709 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -68.4664 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,8) 91.2053 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) 177.8947 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,14) -59.1812 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,15) 56.5736 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) -66.3351 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,14) 56.589 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,15) 172.3437 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) 55.007 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,14) 177.9311 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,15) -66.3141 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,6) 177.7785 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,7) -35.8291 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) 68.4559 calculate D2E/DX2 analytically ! ! D19 D(8,4,5,6) 18.1124 calculate D2E/DX2 analytically ! ! D20 D(8,4,5,7) 164.5048 calculate D2E/DX2 analytically ! ! D21 D(8,4,5,9) -91.2102 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,10) -177.8506 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,11) 66.3891 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,12) -54.9536 calculate D2E/DX2 analytically ! ! D25 D(6,5,9,10) 59.2432 calculate D2E/DX2 analytically ! ! D26 D(6,5,9,11) -56.5171 calculate D2E/DX2 analytically ! ! D27 D(6,5,9,12) -177.8598 calculate D2E/DX2 analytically ! ! D28 D(7,5,9,10) -56.5176 calculate D2E/DX2 analytically ! ! D29 D(7,5,9,11) -172.278 calculate D2E/DX2 analytically ! ! D30 D(7,5,9,12) 66.3794 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) 68.4515 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,16) -91.1944 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 177.7555 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,16) 18.1095 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -35.8639 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,16) 164.4901 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) -68.4771 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,14) -177.8095 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,15) 35.78 calculate D2E/DX2 analytically ! ! D40 D(16,12,13,1) 91.1703 calculate D2E/DX2 analytically ! ! D41 D(16,12,13,14) -18.1622 calculate D2E/DX2 analytically ! ! D42 D(16,12,13,15) -164.5727 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979663 -1.204000 -0.257054 2 1 0 1.305152 -2.122939 0.198323 3 1 0 0.826369 -1.275863 -1.317894 4 6 0 1.412226 0.003108 0.277686 5 6 0 0.973837 1.208346 -0.256448 6 1 0 1.295492 2.128591 0.199005 7 1 0 0.819768 1.279799 -1.317211 8 1 0 1.803761 0.003542 1.279763 9 6 0 -0.979486 1.204019 0.256493 10 1 0 -1.305110 2.122777 -0.199149 11 1 0 -0.826315 1.276320 1.317307 12 6 0 -1.412267 -0.003212 -0.277755 13 6 0 -0.974040 -1.208262 0.257009 14 1 0 -1.296016 -2.128919 -0.197446 15 1 0 -0.819264 -1.278927 1.317700 16 1 0 -1.803432 -0.004372 -1.279981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074265 1.801578 0.000000 4 C 1.389305 2.130220 2.127174 0.000000 5 C 2.412353 3.378468 2.705496 1.389274 0.000000 6 H 3.378446 4.251541 3.756510 2.130140 1.075988 7 H 2.705320 3.756470 2.555671 2.127121 1.074272 8 H 2.121109 2.437221 3.056140 1.075852 2.121384 9 C 3.146514 4.036286 3.448133 2.676364 2.019554 10 H 4.036209 4.999756 4.164799 3.479121 2.456230 11 H 3.448501 4.165362 4.023591 2.777219 2.392044 12 C 2.676499 3.479118 2.777233 2.878596 2.676158 13 C 2.020207 2.456582 2.392982 2.676212 3.146086 14 H 2.457182 2.631111 2.547082 3.479348 4.036465 15 H 2.391987 2.545291 3.107165 2.775750 3.446691 16 H 3.198610 4.041906 2.921298 3.573071 3.198676 6 7 8 9 10 6 H 0.000000 7 H 1.801575 0.000000 8 H 2.437665 3.056362 0.000000 9 C 2.456352 2.391569 3.199170 0.000000 10 H 2.630911 2.544756 4.042699 1.075991 0.000000 11 H 2.545394 3.106491 2.922101 1.074251 1.801492 12 C 3.479058 2.776430 3.573338 1.389290 2.130139 13 C 4.035930 3.447661 3.198542 2.412287 3.378388 14 H 4.999948 4.165306 4.042048 3.378569 4.251706 15 H 4.163514 4.021972 2.920004 2.704968 3.756124 16 H 4.042309 2.920900 4.423143 2.121285 2.437475 11 12 13 14 15 11 H 0.000000 12 C 2.127149 0.000000 13 C 2.705402 1.389302 0.000000 14 H 3.756428 2.130398 1.076014 0.000000 15 H 2.555257 2.127106 1.074251 1.801512 0.000000 16 H 3.056278 1.075857 2.121221 2.437838 3.056309 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 -0.979663 -1.204000 0.257054 2 1 0 -1.305153 -2.122938 -0.198323 3 1 0 -0.826370 -1.275863 1.317894 4 6 0 -1.412226 0.003109 -0.277686 5 6 0 -0.973836 1.208346 0.256448 6 1 0 -1.295491 2.128592 -0.199005 7 1 0 -0.819767 1.279799 1.317211 8 1 0 -1.803761 0.003543 -1.279763 9 6 0 0.979487 1.204018 -0.256493 10 1 0 1.305111 2.122776 0.199149 11 1 0 0.826316 1.276320 -1.317307 12 6 0 1.412267 -0.003213 0.277755 13 6 0 0.974040 -1.208263 -0.257009 14 1 0 1.296015 -2.128920 0.197446 15 1 0 0.819263 -1.278927 -1.317700 16 1 0 1.803432 -0.004373 1.279981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907459 4.0352897 2.4723216 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7768569179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.979663 -1.204000 0.257054 2 H 2 1.4430 1.100 -1.305153 -2.122938 -0.198323 3 H 3 1.4430 1.100 -0.826370 -1.275863 1.317894 4 C 4 1.9255 1.100 -1.412226 0.003109 -0.277686 5 C 5 1.9255 1.100 -0.973836 1.208346 0.256448 6 H 6 1.4430 1.100 -1.295491 2.128592 -0.199005 7 H 7 1.4430 1.100 -0.819767 1.279799 1.317211 8 H 8 1.4430 1.100 -1.803761 0.003543 -1.279763 9 C 9 1.9255 1.100 0.979487 1.204018 -0.256493 10 H 10 1.4430 1.100 1.305111 2.122776 0.199149 11 H 11 1.4430 1.100 0.826316 1.276320 -1.317307 12 C 12 1.9255 1.100 1.412267 -0.003213 0.277755 13 C 13 1.9255 1.100 0.974040 -1.208263 -0.257009 14 H 14 1.4430 1.100 1.296015 -2.128920 0.197446 15 H 15 1.4430 1.100 0.819263 -1.278927 -1.317700 16 H 16 1.4430 1.100 1.803432 -0.004373 1.279981 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.04D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23344892. 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. Inv3: Mode=1 IEnd= 4472523. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1074. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 1074 462. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 783. Iteration 1 A^-1*A deviation from orthogonality is 7.07D-12 for 1163 1151. Error on total polarization charges = 0.00802 SCF Done: E(RB3LYP) = -234.556300124 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=23433275. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D+02 7.11D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D+01 7.08D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.52D-02 7.65D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.27D-05 2.14D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.49D-08 7.49D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.73D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.31D-14 2.97D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 87.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18011 -10.18010 -10.18010 -10.18009 -10.16420 Alpha occ. eigenvalues -- -10.16420 -0.80932 -0.75427 -0.69805 -0.63325 Alpha occ. eigenvalues -- -0.55606 -0.54485 -0.47388 -0.45335 -0.43468 Alpha occ. eigenvalues -- -0.40480 -0.37315 -0.36340 -0.35841 -0.35059 Alpha occ. eigenvalues -- -0.33714 -0.25160 -0.20022 Alpha virt. eigenvalues -- 0.00251 0.04976 0.11311 0.11735 0.13661 Alpha virt. eigenvalues -- 0.14414 0.15561 0.16092 0.19594 0.19863 Alpha virt. eigenvalues -- 0.20663 0.20811 0.23221 0.31632 0.32106 Alpha virt. eigenvalues -- 0.36264 0.36626 0.50281 0.50816 0.51351 Alpha virt. eigenvalues -- 0.52528 0.57195 0.57360 0.60429 0.63143 Alpha virt. eigenvalues -- 0.63184 0.65575 0.67088 0.73452 0.75419 Alpha virt. eigenvalues -- 0.79946 0.81830 0.82667 0.85429 0.87296 Alpha virt. eigenvalues -- 0.87680 0.88629 0.91440 0.95215 0.95549 Alpha virt. eigenvalues -- 0.96150 0.97350 0.99275 1.07544 1.17265 Alpha virt. eigenvalues -- 1.18917 1.22869 1.23666 1.38150 1.39778 Alpha virt. eigenvalues -- 1.41872 1.54278 1.56281 1.56356 1.73343 Alpha virt. eigenvalues -- 1.74458 1.74766 1.79718 1.81866 1.90138 Alpha virt. eigenvalues -- 1.99403 2.02609 2.04837 2.07482 2.08766 Alpha virt. eigenvalues -- 2.10308 2.24526 2.27069 2.27348 2.27803 Alpha virt. eigenvalues -- 2.30199 2.31032 2.33095 2.50887 2.54254 Alpha virt. eigenvalues -- 2.60316 2.60524 2.77929 2.81378 2.86822 Alpha virt. eigenvalues -- 2.89776 4.17411 4.27078 4.28252 4.41931 Alpha virt. eigenvalues -- 4.42303 4.51031 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095444 0.363337 0.378063 0.564772 -0.047562 0.005734 2 H 0.363337 0.565429 -0.041607 -0.028264 0.005735 -0.000225 3 H 0.378063 -0.041607 0.564821 -0.034347 -0.008942 -0.000091 4 C 0.564772 -0.028264 -0.034347 4.812225 0.564670 -0.028265 5 C -0.047562 0.005735 -0.008942 0.564670 5.095368 0.363350 6 H 0.005734 -0.000225 -0.000091 -0.028265 0.363350 0.565421 7 H -0.008934 -0.000091 0.005197 -0.034345 0.378062 -0.041593 8 H -0.053837 -0.007339 0.005852 0.380298 -0.053825 -0.007331 9 C -0.023946 0.000576 -0.000201 -0.038662 0.135818 -0.008511 10 H 0.000576 -0.000002 -0.000043 0.001870 -0.008507 -0.000768 11 H -0.000200 -0.000043 0.000078 -0.006855 -0.020165 -0.002023 12 C -0.038622 0.001866 -0.006853 -0.050169 -0.038679 0.001868 13 C 0.135577 -0.008487 -0.020123 -0.038643 -0.023946 0.000577 14 H -0.008473 -0.000770 -0.002012 0.001864 0.000576 -0.000002 15 H -0.020169 -0.002018 0.002198 -0.006857 -0.000202 -0.000043 16 H -0.001073 -0.000042 0.001488 -0.000381 -0.001064 -0.000043 7 8 9 10 11 12 1 C -0.008934 -0.053837 -0.023946 0.000576 -0.000200 -0.038622 2 H -0.000091 -0.007339 0.000576 -0.000002 -0.000043 0.001866 3 H 0.005197 0.005852 -0.000201 -0.000043 0.000078 -0.006853 4 C -0.034345 0.380298 -0.038662 0.001870 -0.006855 -0.050169 5 C 0.378062 -0.053825 0.135818 -0.008507 -0.020165 -0.038679 6 H -0.041593 -0.007331 -0.008511 -0.000768 -0.002023 0.001868 7 H 0.564863 0.005850 -0.020198 -0.002026 0.002202 -0.006863 8 H 0.005850 0.606614 -0.001066 -0.000043 0.001486 -0.000380 9 C -0.020198 -0.001066 5.095456 0.363347 0.378064 0.564636 10 H -0.002026 -0.000043 0.363347 0.565440 -0.041604 -0.028269 11 H 0.002202 0.001486 0.378064 -0.041604 0.564827 -0.034328 12 C -0.006863 -0.000380 0.564636 -0.028269 -0.034328 4.812190 13 C -0.000202 -0.001071 -0.047552 0.005735 -0.008949 0.564803 14 H -0.000043 -0.000043 0.005732 -0.000225 -0.000091 -0.028248 15 H 0.000078 0.001492 -0.008940 -0.000091 0.005200 -0.034362 16 H 0.001490 0.000026 -0.053833 -0.007335 0.005850 0.380296 13 14 15 16 1 C 0.135577 -0.008473 -0.020169 -0.001073 2 H -0.008487 -0.000770 -0.002018 -0.000042 3 H -0.020123 -0.002012 0.002198 0.001488 4 C -0.038643 0.001864 -0.006857 -0.000381 5 C -0.023946 0.000576 -0.000202 -0.001064 6 H 0.000577 -0.000002 -0.000043 -0.000043 7 H -0.000202 -0.000043 0.000078 0.001490 8 H -0.001071 -0.000043 0.001492 0.000026 9 C -0.047552 0.005732 -0.008940 -0.053833 10 H 0.005735 -0.000225 -0.000091 -0.007335 11 H -0.008949 -0.000091 0.005200 0.005850 12 C 0.564803 -0.028248 -0.034362 0.380296 13 C 5.095381 0.363338 0.378057 -0.053831 14 H 0.363338 0.565394 -0.041612 -0.007326 15 H 0.378057 -0.041612 0.564887 0.005852 16 H -0.053831 -0.007326 0.005852 0.606610 Mulliken charges: 1 1 C -0.340687 2 H 0.151946 3 H 0.156521 4 C -0.058911 5 C -0.340687 6 H 0.151944 7 H 0.156551 8 H 0.123317 9 C -0.340720 10 H 0.151944 11 H 0.156550 12 C -0.058888 13 C -0.340664 14 H 0.151939 15 H 0.156529 16 H 0.123315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032220 4 C 0.064406 5 C -0.032191 9 C -0.032226 12 C 0.064428 13 C -0.032196 APT charges: 1 1 C 0.138988 2 H -0.000282 3 H -0.027280 4 C -0.234696 5 C 0.139075 6 H -0.000309 7 H -0.027270 8 H 0.011779 9 C 0.139018 10 H -0.000336 11 H -0.027280 12 C -0.234774 13 C 0.139047 14 H -0.000212 15 H -0.027292 16 H 0.011823 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.111427 4 C -0.222917 5 C 0.111496 9 C 0.111403 12 C -0.222952 13 C 0.111543 Electronic spatial extent (au): = 567.3621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0000 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5973 YY= -35.0780 ZZ= -35.9686 XY= 0.0172 XZ= 1.8209 YZ= -0.0035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7160 YY= 2.8033 ZZ= 1.9127 XY= 0.0172 XZ= 1.8209 YZ= -0.0035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= -0.0036 ZZZ= 0.0015 XYY= 0.0020 XXY= -0.0025 XXZ= -0.0005 XZZ= -0.0016 YZZ= 0.0018 YYZ= -0.0016 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.0702 YYYY= -309.4602 ZZZZ= -89.9550 XXXY= 0.1032 XXXZ= 10.8541 YYYX= 0.0245 YYYZ= -0.0215 ZZZX= 1.7143 ZZZY= -0.0063 XXYY= -110.5547 XXZZ= -72.7718 YYZZ= -68.7308 XXYZ= -0.0102 YYXZ= 3.6915 ZZXY= 0.0102 N-N= 2.317768569179D+02 E-N=-1.005989289875D+03 KE= 2.325163942362D+02 Exact polarizability: 93.529 0.021 99.885 8.369 -0.019 68.851 Approx polarizability: 124.035 0.002 120.842 11.415 -0.027 77.259 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 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 -0.005745722 -0.002795682 0.003771029 2 1 0.003515818 -0.008044758 0.002952791 3 1 -0.001164321 -0.001032968 -0.009302700 4 6 0.009283742 -0.000085845 -0.003625730 5 6 -0.005821711 0.002834722 0.003726688 6 1 0.003465723 0.008069336 0.002956937 7 1 -0.001100450 0.001029825 -0.009305656 8 1 0.002310637 0.000032195 0.010058378 9 6 0.005818041 0.002869989 -0.003748785 10 1 -0.003504918 0.008050784 -0.002961440 11 1 0.001120084 0.001027582 0.009320567 12 6 -0.009258632 -0.000120405 0.003625801 13 6 0.005745797 -0.002766043 -0.003766456 14 1 -0.003442304 -0.008040808 -0.002975166 15 1 0.001111599 -0.001023054 0.009318956 16 1 -0.002333382 -0.000004869 -0.010045215 ------------------------------------------------------------------- Cartesian Forces: Max 0.010058378 RMS 0.005267776 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013435023 RMS 0.004326902 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03850 0.00483 0.00818 0.00988 0.01189 Eigenvalues --- 0.01535 0.02455 0.02614 0.03836 0.03922 Eigenvalues --- 0.04169 0.04290 0.05291 0.05362 0.05370 Eigenvalues --- 0.05594 0.05655 0.05837 0.06103 0.06748 Eigenvalues --- 0.06966 0.07227 0.08172 0.10802 0.11883 Eigenvalues --- 0.13641 0.14526 0.15160 0.37572 0.37922 Eigenvalues --- 0.38056 0.38170 0.38198 0.38303 0.38305 Eigenvalues --- 0.38588 0.38645 0.38719 0.38917 0.45499 Eigenvalues --- 0.49205 0.51924 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D38 D33 1 0.56585 -0.56559 0.11282 0.11277 0.11264 D1 D41 D19 D34 D2 1 0.11249 0.10978 0.10970 0.10968 0.10968 RFO step: Lambda0=3.065863018D-08 Lambda=-4.54016391D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01576949 RMS(Int)= 0.00043991 Iteration 2 RMS(Cart)= 0.00030285 RMS(Int)= 0.00024448 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00024448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00919 0.00000 0.02413 0.02413 2.05746 R2 2.03007 0.00941 0.00000 0.02495 0.02495 2.05501 R3 2.62541 0.01335 0.00000 0.02976 0.02976 2.65517 R4 3.81764 0.00213 0.00000 -0.05205 -0.05205 3.76559 R5 2.62535 0.01343 0.00000 0.02980 0.02981 2.65515 R6 2.03307 0.01022 0.00000 0.02638 0.02638 2.05944 R7 2.03332 0.00919 0.00000 0.02414 0.02414 2.05746 R8 2.03008 0.00941 0.00000 0.02493 0.02493 2.05501 R9 3.81640 0.00213 0.00000 -0.05083 -0.05083 3.76557 R10 2.03333 0.00919 0.00000 0.02413 0.02413 2.05746 R11 2.03004 0.00942 0.00000 0.02497 0.02497 2.05501 R12 2.62538 0.01344 0.00000 0.02980 0.02980 2.65517 R13 2.62540 0.01332 0.00000 0.02975 0.02975 2.65515 R14 2.03308 0.01022 0.00000 0.02637 0.02637 2.05945 R15 2.03337 0.00917 0.00000 0.02409 0.02409 2.05746 R16 2.03004 0.00942 0.00000 0.02497 0.02497 2.05501 A1 1.98664 -0.00034 0.00000 -0.01319 -0.01359 1.97305 A2 2.07711 0.00013 0.00000 -0.00634 -0.00691 2.07020 A3 1.75488 0.00064 0.00000 0.02025 0.02023 1.77511 A4 2.07446 -0.00022 0.00000 -0.00930 -0.00973 2.06473 A5 1.68418 -0.00046 0.00000 0.00963 0.00973 1.69391 A6 1.77725 0.00055 0.00000 0.02097 0.02098 1.79823 A7 2.10311 0.00021 0.00000 -0.00456 -0.00523 2.09788 A8 2.06254 -0.00025 0.00000 -0.00691 -0.00742 2.05512 A9 2.06303 -0.00030 0.00000 -0.00738 -0.00788 2.05515 A10 2.07703 0.00014 0.00000 -0.00628 -0.00683 2.07020 A11 2.07441 -0.00023 0.00000 -0.00921 -0.00964 2.06476 A12 1.77797 0.00053 0.00000 0.02040 0.02041 1.79838 A13 1.98663 -0.00035 0.00000 -0.01319 -0.01359 1.97304 A14 1.75530 0.00064 0.00000 0.01983 0.01982 1.77512 A15 1.68326 -0.00041 0.00000 0.01036 0.01045 1.69371 A16 1.75516 0.00063 0.00000 0.01999 0.01997 1.77512 A17 1.68379 -0.00042 0.00000 0.00997 0.01007 1.69386 A18 1.77776 0.00053 0.00000 0.02057 0.02058 1.79834 A19 1.98651 -0.00034 0.00000 -0.01308 -0.01348 1.97303 A20 2.07700 0.00013 0.00000 -0.00627 -0.00683 2.07017 A21 2.07446 -0.00024 0.00000 -0.00929 -0.00972 2.06474 A22 2.10300 0.00021 0.00000 -0.00449 -0.00516 2.09784 A23 2.06284 -0.00028 0.00000 -0.00720 -0.00770 2.05514 A24 2.06272 -0.00027 0.00000 -0.00710 -0.00760 2.05512 A25 1.77754 0.00054 0.00000 0.02073 0.02073 1.79827 A26 1.75556 0.00062 0.00000 0.01958 0.01957 1.77513 A27 1.68308 -0.00042 0.00000 0.01056 0.01066 1.69374 A28 2.07738 0.00013 0.00000 -0.00652 -0.00707 2.07030 A29 2.07437 -0.00023 0.00000 -0.00923 -0.00967 2.06470 A30 1.98652 -0.00034 0.00000 -0.01307 -0.01348 1.97304 D1 -3.10206 -0.00004 0.00000 0.00266 0.00275 -3.09930 D2 -0.31526 -0.00116 0.00000 -0.05796 -0.05779 -0.37305 D3 0.62583 0.00087 0.00000 0.05976 0.05955 0.68538 D4 -2.87056 -0.00025 0.00000 -0.00086 -0.00099 -2.87155 D5 -1.19496 0.00116 0.00000 0.03851 0.03847 -1.15650 D6 1.59183 0.00003 0.00000 -0.02211 -0.02208 1.56976 D7 3.10485 -0.00009 0.00000 -0.00382 -0.00381 3.10103 D8 -1.03291 0.00047 0.00000 0.00382 0.00400 -1.02890 D9 0.98739 0.00014 0.00000 -0.00279 -0.00273 0.98467 D10 -1.15777 -0.00043 0.00000 -0.01063 -0.01076 -1.16852 D11 0.98766 0.00013 0.00000 -0.00299 -0.00294 0.98472 D12 3.00797 -0.00019 0.00000 -0.00960 -0.00967 2.99829 D13 0.96005 -0.00067 0.00000 -0.01194 -0.01213 0.94792 D14 3.10548 -0.00010 0.00000 -0.00430 -0.00431 3.10117 D15 -1.15740 -0.00043 0.00000 -0.01091 -0.01105 -1.16845 D16 3.10282 0.00003 0.00000 -0.00351 -0.00359 3.09923 D17 -0.62534 -0.00091 0.00000 -0.06030 -0.06009 -0.68543 D18 1.19478 -0.00115 0.00000 -0.03851 -0.03847 1.15632 D19 0.31612 0.00114 0.00000 0.05704 0.05686 0.37298 D20 2.87115 0.00021 0.00000 0.00024 0.00036 2.87151 D21 -1.59192 -0.00004 0.00000 0.02203 0.02199 -1.56993 D22 -3.10408 0.00010 0.00000 0.00349 0.00349 -3.10059 D23 1.15871 0.00043 0.00000 0.01017 0.01029 1.16900 D24 -0.95912 0.00067 0.00000 0.01146 0.01166 -0.94747 D25 1.03399 -0.00048 0.00000 -0.00438 -0.00456 1.02943 D26 -0.98641 -0.00015 0.00000 0.00230 0.00224 -0.98417 D27 -3.10424 0.00009 0.00000 0.00359 0.00360 -3.10064 D28 -0.98642 -0.00014 0.00000 0.00234 0.00229 -0.98413 D29 -3.00682 0.00019 0.00000 0.00902 0.00909 -2.99773 D30 1.15854 0.00043 0.00000 0.01032 0.01045 1.16899 D31 1.19470 -0.00114 0.00000 -0.03840 -0.03835 1.15635 D32 -1.59164 -0.00003 0.00000 0.02192 0.02188 -1.56976 D33 3.10242 0.00003 0.00000 -0.00310 -0.00319 3.09923 D34 0.31607 0.00115 0.00000 0.05722 0.05705 0.37312 D35 -0.62594 -0.00089 0.00000 -0.05980 -0.05960 -0.68554 D36 2.87089 0.00022 0.00000 0.00052 0.00064 2.87153 D37 -1.19515 0.00116 0.00000 0.03862 0.03858 -1.15657 D38 -3.10336 -0.00001 0.00000 0.00379 0.00388 -3.09948 D39 0.62448 0.00091 0.00000 0.06085 0.06064 0.68512 D40 1.59122 0.00004 0.00000 -0.02172 -0.02168 1.56954 D41 -0.31699 -0.00112 0.00000 -0.05655 -0.05637 -0.37336 D42 -2.87234 -0.00020 0.00000 0.00051 0.00039 -2.87195 Item Value Threshold Converged? Maximum Force 0.013435 0.000450 NO RMS Force 0.004327 0.000300 NO Maximum Displacement 0.038541 0.001800 NO RMS Displacement 0.015606 0.001200 NO Predicted change in Energy=-2.398677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966991 -1.215863 -0.250852 2 1 0 1.314998 -2.143133 0.201322 3 1 0 0.825289 -1.293565 -1.326242 4 6 0 1.428200 0.003194 0.273900 5 6 0 0.961506 1.220195 -0.250753 6 1 0 1.305275 2.148986 0.201543 7 1 0 0.819485 1.297392 -1.326137 8 1 0 1.810964 0.004001 1.294282 9 6 0 -0.967022 1.215863 0.250678 10 1 0 -1.315000 2.143031 -0.201731 11 1 0 -0.825517 1.293798 1.326078 12 6 0 -1.428171 -0.003294 -0.273900 13 6 0 -0.961435 -1.220164 0.251011 14 1 0 -1.305254 -2.149127 -0.200896 15 1 0 -0.819208 -1.296985 1.326392 16 1 0 -1.810763 -0.004322 -1.294348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088760 0.000000 3 H 1.087466 1.815223 0.000000 4 C 1.405054 2.150534 2.146052 0.000000 5 C 2.436064 3.411935 2.737557 1.405047 0.000000 6 H 3.411936 4.292129 3.796797 2.150528 1.088762 7 H 2.737598 3.796824 2.590963 2.146066 1.087465 8 H 2.141915 2.459823 3.085836 1.089811 2.141924 9 C 3.147257 4.061146 3.463566 2.684809 1.992654 10 H 4.061041 5.044852 4.201851 3.511449 2.456930 11 H 3.463840 4.202306 4.056404 2.802139 2.384379 12 C 2.684707 3.511370 2.801840 2.908433 2.684775 13 C 1.992664 2.456927 2.384429 2.684676 3.147192 14 H 2.456944 2.650950 2.556875 3.511365 4.061159 15 H 2.384278 2.556674 3.121034 2.801615 3.463310 16 H 3.205095 4.072091 2.934610 3.598658 3.205309 6 7 8 9 10 6 H 0.000000 7 H 1.815216 0.000000 8 H 2.459830 3.085852 0.000000 9 C 2.456922 2.384239 3.205453 0.000000 10 H 2.651133 2.556446 4.072487 1.088761 0.000000 11 H 2.556600 3.120943 2.935238 1.087467 1.815211 12 C 3.511422 2.801953 3.598784 1.405057 2.150518 13 C 4.060984 3.463691 3.205182 2.436034 3.411900 14 H 5.044858 4.202282 4.072141 3.411961 4.292168 15 H 4.201598 4.056108 2.934518 2.737410 3.796666 16 H 4.072360 2.934906 4.451739 2.141928 2.459820 11 12 13 14 15 11 H 0.000000 12 C 2.146059 0.000000 13 C 2.737563 1.405043 0.000000 14 H 3.796779 2.150590 1.088762 0.000000 15 H 2.590791 2.146021 1.087463 1.815212 0.000000 16 H 3.085848 1.089813 2.141906 2.459953 3.085845 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 -0.963577 -1.217454 0.256137 2 1 0 -1.312477 -2.145324 -0.194115 3 1 0 -0.815936 -1.294870 1.330749 4 6 0 -1.429648 0.000808 -0.266160 5 6 0 -0.962154 1.218609 0.255918 6 1 0 -1.309912 2.146805 -0.194547 7 1 0 -0.814452 1.296092 1.330515 8 1 0 -1.817923 0.000930 -1.284458 9 6 0 0.963639 1.217469 -0.255929 10 1 0 1.312511 2.145236 0.194558 11 1 0 0.816194 1.295119 -1.330552 12 6 0 1.429649 -0.000893 0.266193 13 6 0 0.962112 -1.218564 -0.256142 14 1 0 1.309917 -2.146931 0.193934 15 1 0 0.814202 -1.295671 -1.330736 16 1 0 1.817752 -0.001236 1.284558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5128172 4.0337213 2.4486748 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3113293321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.963577 -1.217454 0.256137 2 H 2 1.4430 1.100 -1.312477 -2.145324 -0.194115 3 H 3 1.4430 1.100 -0.815936 -1.294870 1.330749 4 C 4 1.9255 1.100 -1.429648 0.000808 -0.266160 5 C 5 1.9255 1.100 -0.962154 1.218609 0.255918 6 H 6 1.4430 1.100 -1.309912 2.146805 -0.194547 7 H 7 1.4430 1.100 -0.814452 1.296092 1.330515 8 H 8 1.4430 1.100 -1.817923 0.000930 -1.284458 9 C 9 1.9255 1.100 0.963639 1.217469 -0.255929 10 H 10 1.4430 1.100 1.312511 2.145236 0.194558 11 H 11 1.4430 1.100 0.816194 1.295119 -1.330552 12 C 12 1.9255 1.100 1.429649 -0.000893 0.266193 13 C 13 1.9255 1.100 0.962112 -1.218564 -0.256142 14 H 14 1.4430 1.100 1.309917 -2.146931 0.193934 15 H 15 1.4430 1.100 0.814202 -1.295671 -1.330736 16 H 16 1.4430 1.100 1.817752 -0.001236 1.284558 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000007 -0.003011 -0.000836 Ang= 0.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23373854. 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. Inv3: Mode=1 IEnd= 4553472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 817 274. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 7.18D-13 for 1028 1021. Error on total polarization charges = 0.00811 SCF Done: E(RB3LYP) = -234.558768105 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=23490984. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D+02 8.23D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.55D+01 8.61D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.50D-02 7.69D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-04 2.31D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.30D-08 7.23D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.36D-11 9.30D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.45D-14 2.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 89.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 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 -0.001367429 -0.000271027 0.000671037 2 1 0.000279617 -0.000410477 0.000048265 3 1 0.000113778 -0.000154744 -0.000513475 4 6 0.001583634 -0.000001899 -0.000788794 5 6 -0.001377182 0.000274333 0.000663560 6 1 0.000278673 0.000410707 0.000047527 7 1 0.000121494 0.000152107 -0.000514889 8 1 -0.000205352 0.000000940 0.000648270 9 6 0.001368660 0.000275097 -0.000667792 10 1 -0.000277377 0.000411297 -0.000048201 11 1 -0.000115319 0.000151768 0.000513816 12 6 -0.001577234 -0.000003340 0.000785730 13 6 0.001376190 -0.000271976 -0.000662927 14 1 -0.000276499 -0.000406835 -0.000053750 15 1 -0.000124181 -0.000156588 0.000516825 16 1 0.000198526 0.000000638 -0.000645201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583634 RMS 0.000628542 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000930745 RMS 0.000282028 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.04014 0.00455 0.00755 0.00922 0.01149 Eigenvalues --- 0.01534 0.02370 0.02547 0.03795 0.03926 Eigenvalues --- 0.04223 0.04428 0.05196 0.05282 0.05379 Eigenvalues --- 0.05641 0.05684 0.05785 0.05983 0.07040 Eigenvalues --- 0.07048 0.07362 0.08411 0.10504 0.11512 Eigenvalues --- 0.13601 0.14688 0.14986 0.34520 0.34960 Eigenvalues --- 0.35107 0.35336 0.35409 0.35500 0.35523 Eigenvalues --- 0.35777 0.35823 0.35926 0.36093 0.42076 Eigenvalues --- 0.45367 0.47625 Eigenvectors required to have negative eigenvalues: R4 R9 R12 R3 R5 1 -0.56566 0.56563 -0.11100 0.11100 -0.11099 R13 D38 D16 D33 D1 1 0.11099 -0.10947 -0.10943 -0.10942 -0.10942 RFO step: Lambda0=5.221243576D-12 Lambda=-1.70827261D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00754367 RMS(Int)= 0.00010484 Iteration 2 RMS(Cart)= 0.00007515 RMS(Int)= 0.00007485 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05746 0.00046 0.00000 0.00206 0.00206 2.05952 R2 2.05501 0.00050 0.00000 0.00231 0.00231 2.05733 R3 2.65517 0.00092 0.00000 0.00632 0.00632 2.66149 R4 3.76559 -0.00031 0.00000 -0.05757 -0.05757 3.70802 R5 2.65515 0.00093 0.00000 0.00633 0.00633 2.66148 R6 2.05944 0.00054 0.00000 0.00171 0.00171 2.06116 R7 2.05746 0.00046 0.00000 0.00206 0.00206 2.05952 R8 2.05501 0.00050 0.00000 0.00231 0.00231 2.05732 R9 3.76557 -0.00031 0.00000 -0.05755 -0.05755 3.70802 R10 2.05746 0.00046 0.00000 0.00206 0.00206 2.05952 R11 2.05501 0.00050 0.00000 0.00231 0.00231 2.05733 R12 2.65517 0.00093 0.00000 0.00631 0.00631 2.66149 R13 2.65515 0.00093 0.00000 0.00634 0.00634 2.66148 R14 2.05945 0.00054 0.00000 0.00171 0.00171 2.06116 R15 2.05746 0.00046 0.00000 0.00206 0.00206 2.05952 R16 2.05501 0.00050 0.00000 0.00232 0.00232 2.05732 A1 1.97305 -0.00008 0.00000 -0.00751 -0.00766 1.96539 A2 2.07020 0.00001 0.00000 -0.00562 -0.00574 2.06446 A3 1.77511 0.00008 0.00000 0.00727 0.00728 1.78239 A4 2.06473 -0.00007 0.00000 -0.00473 -0.00492 2.05981 A5 1.69391 0.00006 0.00000 0.01168 0.01169 1.70560 A6 1.79823 0.00008 0.00000 0.01019 0.01022 1.80845 A7 2.09788 0.00003 0.00000 -0.00499 -0.00519 2.09269 A8 2.05512 -0.00007 0.00000 -0.00324 -0.00337 2.05175 A9 2.05515 -0.00007 0.00000 -0.00327 -0.00340 2.05175 A10 2.07020 0.00001 0.00000 -0.00562 -0.00574 2.06446 A11 2.06476 -0.00007 0.00000 -0.00475 -0.00494 2.05982 A12 1.79838 0.00008 0.00000 0.01004 0.01007 1.80845 A13 1.97304 -0.00008 0.00000 -0.00750 -0.00764 1.96540 A14 1.77512 0.00008 0.00000 0.00725 0.00726 1.78237 A15 1.69371 0.00006 0.00000 0.01187 0.01188 1.70559 A16 1.77512 0.00008 0.00000 0.00726 0.00726 1.78239 A17 1.69386 0.00006 0.00000 0.01173 0.01174 1.70560 A18 1.79834 0.00008 0.00000 0.01009 0.01012 1.80846 A19 1.97303 -0.00008 0.00000 -0.00749 -0.00764 1.96539 A20 2.07017 0.00001 0.00000 -0.00559 -0.00571 2.06446 A21 2.06474 -0.00007 0.00000 -0.00473 -0.00493 2.05981 A22 2.09784 0.00003 0.00000 -0.00495 -0.00515 2.09269 A23 2.05514 -0.00007 0.00000 -0.00325 -0.00338 2.05175 A24 2.05512 -0.00007 0.00000 -0.00325 -0.00338 2.05175 A25 1.79827 0.00008 0.00000 0.01014 0.01017 1.80844 A26 1.77513 0.00008 0.00000 0.00724 0.00725 1.78238 A27 1.69374 0.00006 0.00000 0.01183 0.01184 1.70559 A28 2.07030 0.00001 0.00000 -0.00572 -0.00584 2.06447 A29 2.06470 -0.00007 0.00000 -0.00469 -0.00488 2.05982 A30 1.97304 -0.00008 0.00000 -0.00749 -0.00764 1.96540 D1 -3.09930 0.00002 0.00000 0.00454 0.00457 -3.09474 D2 -0.37305 -0.00026 0.00000 -0.02645 -0.02639 -0.39944 D3 0.68538 0.00027 0.00000 0.03630 0.03623 0.72161 D4 -2.87155 -0.00002 0.00000 0.00531 0.00527 -2.86628 D5 -1.15650 0.00018 0.00000 0.01777 0.01775 -1.13875 D6 1.56976 -0.00011 0.00000 -0.01322 -0.01321 1.55654 D7 3.10103 -0.00003 0.00000 -0.00289 -0.00289 3.09815 D8 -1.02890 0.00004 0.00000 -0.00214 -0.00212 -1.03102 D9 0.98467 0.00000 0.00000 -0.00488 -0.00489 0.97977 D10 -1.16852 -0.00008 0.00000 -0.00569 -0.00572 -1.17424 D11 0.98472 -0.00001 0.00000 -0.00494 -0.00495 0.97977 D12 2.99829 -0.00005 0.00000 -0.00768 -0.00773 2.99057 D13 0.94792 -0.00011 0.00000 -0.00378 -0.00379 0.94413 D14 3.10117 -0.00004 0.00000 -0.00303 -0.00302 3.09815 D15 -1.16845 -0.00008 0.00000 -0.00577 -0.00580 -1.17424 D16 3.09923 -0.00002 0.00000 -0.00449 -0.00452 3.09471 D17 -0.68543 -0.00027 0.00000 -0.03626 -0.03618 -0.72161 D18 1.15632 -0.00018 0.00000 -0.01760 -0.01758 1.13874 D19 0.37298 0.00026 0.00000 0.02649 0.02643 0.39941 D20 2.87151 0.00001 0.00000 -0.00527 -0.00523 2.86628 D21 -1.56993 0.00011 0.00000 0.01338 0.01337 -1.55656 D22 -3.10059 0.00003 0.00000 0.00246 0.00246 -3.09813 D23 1.16900 0.00008 0.00000 0.00523 0.00526 1.17426 D24 -0.94747 0.00011 0.00000 0.00334 0.00335 -0.94412 D25 1.02943 -0.00005 0.00000 0.00163 0.00161 1.03104 D26 -0.98417 0.00000 0.00000 0.00440 0.00441 -0.97975 D27 -3.10064 0.00003 0.00000 0.00251 0.00251 -3.09813 D28 -0.98413 0.00000 0.00000 0.00437 0.00438 -0.97975 D29 -2.99773 0.00005 0.00000 0.00714 0.00718 -2.99055 D30 1.16899 0.00008 0.00000 0.00525 0.00527 1.17426 D31 1.15635 -0.00018 0.00000 -0.01763 -0.01761 1.13875 D32 -1.56976 0.00011 0.00000 0.01322 0.01322 -1.55654 D33 3.09923 -0.00002 0.00000 -0.00448 -0.00450 3.09473 D34 0.37312 0.00026 0.00000 0.02638 0.02632 0.39944 D35 -0.68554 -0.00027 0.00000 -0.03615 -0.03608 -0.72162 D36 2.87153 0.00001 0.00000 -0.00529 -0.00526 2.86627 D37 -1.15657 0.00018 0.00000 0.01785 0.01782 -1.13875 D38 -3.09948 0.00003 0.00000 0.00473 0.00476 -3.09472 D39 0.68512 0.00028 0.00000 0.03655 0.03648 0.72160 D40 1.56954 -0.00011 0.00000 -0.01301 -0.01300 1.55654 D41 -0.37336 -0.00026 0.00000 -0.02612 -0.02606 -0.39943 D42 -2.87195 -0.00001 0.00000 0.00569 0.00565 -2.86630 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.028390 0.001800 NO RMS Displacement 0.007533 0.001200 NO Predicted change in Energy=-8.704634D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952038 -1.216963 -0.247833 2 1 0 1.308347 -2.143195 0.202627 3 1 0 0.821938 -1.298713 -1.325626 4 6 0 1.427372 0.003258 0.270531 5 6 0 0.946510 1.221246 -0.247982 6 1 0 1.298592 2.149142 0.202378 7 1 0 0.816037 1.302285 -1.325783 8 1 0 1.803695 0.004178 1.294271 9 6 0 -0.951999 1.216963 0.247869 10 1 0 -1.308304 2.143193 -0.202600 11 1 0 -0.821909 1.298721 1.325662 12 6 0 -1.427331 -0.003261 -0.270490 13 6 0 -0.946467 -1.221244 0.248033 14 1 0 -1.298552 -2.149146 -0.202312 15 1 0 -0.815984 -1.302268 1.325834 16 1 0 -1.803647 -0.004188 -1.294232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089852 0.000000 3 H 1.088690 1.812540 0.000000 4 C 1.408398 2.150823 2.146950 0.000000 5 C 2.438216 3.413714 2.743543 1.408396 0.000000 6 H 3.413716 4.292349 3.801276 2.150825 1.089852 7 H 2.743553 3.801281 2.601004 2.146955 1.088689 8 H 2.143499 2.459323 3.086297 1.090717 2.143494 9 C 3.129708 4.049923 3.457074 2.671142 1.962198 10 H 4.049918 5.038273 4.200694 3.505296 2.436438 11 H 3.457085 4.200713 4.059337 2.801926 2.368473 12 C 2.671138 3.505295 2.801913 2.905525 2.671151 13 C 1.962199 2.436441 2.368472 2.671147 3.129721 14 H 2.436430 2.638169 2.545888 3.505294 4.049930 15 H 2.368461 2.545886 3.116575 2.801912 3.457081 16 H 3.187408 4.062074 2.927537 3.589989 3.187427 6 7 8 9 10 6 H 0.000000 7 H 1.812540 0.000000 8 H 2.459315 3.086297 0.000000 9 C 2.436429 2.368461 3.187421 0.000000 10 H 2.638172 2.545877 4.062086 1.089852 0.000000 11 H 2.545881 3.116575 2.927563 1.088690 1.812539 12 C 3.505296 2.801927 3.589994 1.408398 2.150824 13 C 4.049923 3.457097 3.187423 2.438214 3.413712 14 H 5.038275 4.200720 4.062081 3.413716 4.292350 15 H 4.200692 4.059342 2.927545 2.743544 3.801274 16 H 4.062088 2.927561 4.439970 2.143500 2.459323 11 12 13 14 15 11 H 0.000000 12 C 2.146950 0.000000 13 C 2.743542 1.408395 0.000000 14 H 3.801273 2.150826 1.089852 0.000000 15 H 2.600995 2.146954 1.088689 1.812541 0.000000 16 H 3.086297 1.090717 2.143494 2.459320 3.086298 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 -0.947216 -1.219230 0.255004 2 1 0 -1.304648 -2.146345 -0.192743 3 1 0 -0.808887 -1.300597 1.331800 4 6 0 -1.429333 -0.000188 -0.259859 5 6 0 -0.947545 1.218985 0.254997 6 1 0 -1.305204 2.146004 -0.192769 7 1 0 -0.809234 1.300407 1.331791 8 1 0 -1.813280 -0.000238 -1.280764 9 6 0 0.947219 1.219230 -0.254996 10 1 0 1.304647 2.146342 0.192760 11 1 0 0.808900 1.300605 -1.331794 12 6 0 1.429333 0.000184 0.259861 13 6 0 0.947544 -1.218983 -0.255005 14 1 0 1.305205 -2.146008 0.192746 15 1 0 0.809223 -1.300390 -1.331799 16 1 0 1.813273 0.000228 1.280769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5101185 4.0890790 2.4654029 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7712985645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.947216 -1.219230 0.255004 2 H 2 1.4430 1.100 -1.304648 -2.146345 -0.192743 3 H 3 1.4430 1.100 -0.808887 -1.300597 1.331800 4 C 4 1.9255 1.100 -1.429333 -0.000188 -0.259859 5 C 5 1.9255 1.100 -0.947545 1.218985 0.254997 6 H 6 1.4430 1.100 -1.305204 2.146004 -0.192769 7 H 7 1.4430 1.100 -0.809234 1.300407 1.331791 8 H 8 1.4430 1.100 -1.813280 -0.000238 -1.280764 9 C 9 1.9255 1.100 0.947219 1.219230 -0.254996 10 H 10 1.4430 1.100 1.304647 2.146342 0.192760 11 H 11 1.4430 1.100 0.808900 1.300605 -1.331794 12 C 12 1.9255 1.100 1.429333 0.000184 0.259861 13 C 13 1.9255 1.100 0.947544 -1.218983 -0.255005 14 H 14 1.4430 1.100 1.305205 -2.146008 0.192746 15 H 15 1.4430 1.100 0.809223 -1.300390 -1.331799 16 H 16 1.4430 1.100 1.813273 0.000228 1.280769 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000004 -0.001460 -0.000366 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23353198. 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. Inv3: Mode=1 IEnd= 4494528. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 391. Iteration 1 A*A^-1 deviation from orthogonality is 4.77D-15 for 830 720. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-13 for 1048 830. Error on total polarization charges = 0.00812 SCF Done: E(RB3LYP) = -234.558854254 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=23449190. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.92D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D+01 9.20D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.96D-02 7.46D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.42D-04 2.54D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.50D-08 7.04D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.81D-11 1.03D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-14 2.76D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 89.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 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 -0.000010269 -0.000072712 -0.000024981 2 1 0.000005232 -0.000009352 0.000002041 3 1 0.000003205 -0.000008984 -0.000012976 4 6 0.000052003 -0.000000707 0.000057593 5 6 -0.000014934 0.000074884 -0.000023929 6 1 0.000006201 0.000009060 0.000001515 7 1 0.000004048 0.000008554 -0.000013560 8 1 -0.000001178 -0.000000413 0.000011055 9 6 0.000010463 0.000073004 0.000024988 10 1 -0.000005328 0.000009335 -0.000002005 11 1 -0.000003052 0.000008904 0.000012878 12 6 -0.000051803 0.000000713 -0.000057630 13 6 0.000014825 -0.000074880 0.000023910 14 1 -0.000006040 -0.000009016 -0.000001697 15 1 -0.000004354 -0.000008734 0.000013681 16 1 0.000000981 0.000000344 -0.000010883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074884 RMS 0.000028396 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101191 RMS 0.000022222 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03926 0.00454 0.00768 0.00933 0.01129 Eigenvalues --- 0.01549 0.02359 0.02555 0.03864 0.04011 Eigenvalues --- 0.04296 0.04579 0.05204 0.05318 0.05434 Eigenvalues --- 0.05725 0.05790 0.05829 0.06010 0.07163 Eigenvalues --- 0.07373 0.07537 0.08818 0.10463 0.11386 Eigenvalues --- 0.13759 0.15065 0.15129 0.34136 0.34745 Eigenvalues --- 0.34908 0.35056 0.35135 0.35220 0.35250 Eigenvalues --- 0.35509 0.35551 0.35665 0.35821 0.41432 Eigenvalues --- 0.44808 0.46792 Eigenvectors required to have negative eigenvalues: R4 R9 R12 R3 R5 1 -0.56276 0.56276 -0.11316 0.11316 -0.11316 R13 D38 D16 D33 D1 1 0.11316 -0.11071 -0.11071 -0.11071 -0.11071 RFO step: Lambda0=6.718237078D-14 Lambda=-1.09642688D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 0.00001 0.00000 0.00002 0.00002 2.05955 R2 2.05733 0.00001 0.00000 0.00004 0.00004 2.05736 R3 2.66149 0.00010 0.00000 0.00019 0.00019 2.66168 R4 3.70802 0.00002 0.00000 0.00036 0.00036 3.70838 R5 2.66148 0.00010 0.00000 0.00020 0.00020 2.66168 R6 2.06116 0.00001 0.00000 0.00002 0.00002 2.06117 R7 2.05952 0.00001 0.00000 0.00002 0.00002 2.05955 R8 2.05732 0.00002 0.00000 0.00004 0.00004 2.05736 R9 3.70802 0.00002 0.00000 0.00037 0.00037 3.70838 R10 2.05952 0.00001 0.00000 0.00002 0.00002 2.05955 R11 2.05733 0.00001 0.00000 0.00004 0.00004 2.05736 R12 2.66149 0.00010 0.00000 0.00019 0.00019 2.66168 R13 2.66148 0.00010 0.00000 0.00020 0.00020 2.66168 R14 2.06116 0.00001 0.00000 0.00002 0.00002 2.06117 R15 2.05952 0.00001 0.00000 0.00002 0.00002 2.05955 R16 2.05732 0.00002 0.00000 0.00004 0.00004 2.05736 A1 1.96539 0.00000 0.00000 -0.00002 -0.00002 1.96537 A2 2.06446 0.00000 0.00000 -0.00004 -0.00004 2.06442 A3 1.78239 0.00000 0.00000 0.00003 0.00003 1.78242 A4 2.05981 0.00000 0.00000 0.00007 0.00007 2.05988 A5 1.70560 0.00000 0.00000 0.00000 0.00000 1.70560 A6 1.80845 0.00000 0.00000 -0.00004 -0.00004 1.80841 A7 2.09269 0.00001 0.00000 0.00010 0.00010 2.09280 A8 2.05175 0.00000 0.00000 -0.00005 -0.00005 2.05170 A9 2.05175 0.00000 0.00000 -0.00004 -0.00004 2.05170 A10 2.06446 0.00000 0.00000 -0.00004 -0.00004 2.06442 A11 2.05982 0.00000 0.00000 0.00005 0.00005 2.05988 A12 1.80845 0.00000 0.00000 -0.00004 -0.00004 1.80841 A13 1.96540 0.00000 0.00000 -0.00003 -0.00003 1.96537 A14 1.78237 0.00000 0.00000 0.00004 0.00004 1.78242 A15 1.70559 0.00000 0.00000 0.00002 0.00002 1.70560 A16 1.78239 0.00000 0.00000 0.00003 0.00003 1.78242 A17 1.70560 0.00000 0.00000 0.00000 0.00000 1.70560 A18 1.80846 0.00000 0.00000 -0.00005 -0.00005 1.80841 A19 1.96539 0.00000 0.00000 -0.00002 -0.00002 1.96537 A20 2.06446 0.00000 0.00000 -0.00004 -0.00004 2.06442 A21 2.05981 0.00000 0.00000 0.00007 0.00007 2.05988 A22 2.09269 0.00001 0.00000 0.00011 0.00011 2.09280 A23 2.05175 0.00000 0.00000 -0.00005 -0.00005 2.05170 A24 2.05175 0.00000 0.00000 -0.00004 -0.00004 2.05170 A25 1.80844 0.00000 0.00000 -0.00003 -0.00003 1.80841 A26 1.78238 0.00000 0.00000 0.00004 0.00004 1.78242 A27 1.70559 0.00000 0.00000 0.00002 0.00002 1.70560 A28 2.06447 0.00000 0.00000 -0.00004 -0.00004 2.06442 A29 2.05982 0.00000 0.00000 0.00006 0.00006 2.05988 A30 1.96540 0.00000 0.00000 -0.00003 -0.00003 1.96537 D1 -3.09474 0.00000 0.00000 -0.00001 -0.00001 -3.09475 D2 -0.39944 0.00000 0.00000 0.00000 0.00000 -0.39944 D3 0.72161 0.00000 0.00000 -0.00002 -0.00002 0.72159 D4 -2.86628 0.00000 0.00000 0.00000 0.00000 -2.86628 D5 -1.13875 0.00000 0.00000 -0.00002 -0.00002 -1.13877 D6 1.55654 0.00000 0.00000 -0.00001 -0.00001 1.55654 D7 3.09815 0.00000 0.00000 -0.00013 -0.00013 3.09802 D8 -1.03102 0.00000 0.00000 -0.00018 -0.00018 -1.03120 D9 0.97977 0.00000 0.00000 -0.00019 -0.00019 0.97958 D10 -1.17424 -0.00001 0.00000 -0.00015 -0.00015 -1.17439 D11 0.97977 0.00000 0.00000 -0.00019 -0.00019 0.97958 D12 2.99057 0.00000 0.00000 -0.00021 -0.00021 2.99036 D13 0.94413 -0.00001 0.00000 -0.00009 -0.00009 0.94405 D14 3.09815 0.00000 0.00000 -0.00013 -0.00013 3.09802 D15 -1.17424 -0.00001 0.00000 -0.00014 -0.00014 -1.17439 D16 3.09471 0.00000 0.00000 0.00004 0.00004 3.09475 D17 -0.72161 0.00000 0.00000 0.00002 0.00002 -0.72160 D18 1.13874 0.00000 0.00000 0.00004 0.00004 1.13877 D19 0.39941 0.00000 0.00000 0.00003 0.00003 0.39944 D20 2.86628 0.00000 0.00000 0.00000 0.00000 2.86628 D21 -1.55656 0.00000 0.00000 0.00002 0.00002 -1.55653 D22 -3.09813 0.00000 0.00000 0.00012 0.00012 -3.09802 D23 1.17426 0.00001 0.00000 0.00013 0.00013 1.17439 D24 -0.94412 0.00001 0.00000 0.00007 0.00007 -0.94405 D25 1.03104 0.00000 0.00000 0.00016 0.00016 1.03120 D26 -0.97975 0.00000 0.00000 0.00017 0.00017 -0.97958 D27 -3.09813 0.00000 0.00000 0.00011 0.00011 -3.09802 D28 -0.97975 0.00000 0.00000 0.00017 0.00017 -0.97958 D29 -2.99055 0.00000 0.00000 0.00018 0.00018 -2.99036 D30 1.17426 0.00000 0.00000 0.00012 0.00012 1.17439 D31 1.13875 0.00000 0.00000 0.00003 0.00003 1.13877 D32 -1.55654 0.00000 0.00000 0.00001 0.00001 -1.55654 D33 3.09473 0.00000 0.00000 0.00002 0.00002 3.09475 D34 0.39944 0.00000 0.00000 0.00000 0.00000 0.39944 D35 -0.72162 0.00000 0.00000 0.00003 0.00003 -0.72159 D36 2.86627 0.00000 0.00000 0.00001 0.00001 2.86628 D37 -1.13875 0.00000 0.00000 -0.00002 -0.00002 -1.13877 D38 -3.09472 0.00000 0.00000 -0.00003 -0.00003 -3.09475 D39 0.72160 0.00000 0.00000 0.00000 0.00000 0.72160 D40 1.55654 0.00000 0.00000 -0.00001 -0.00001 1.55653 D41 -0.39943 0.00000 0.00000 -0.00002 -0.00002 -0.39944 D42 -2.86630 0.00000 0.00000 0.00002 0.00002 -2.86628 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000450 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-5.482131D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4084 -DE/DX = 0.0001 ! ! R4 R(1,13) 1.9622 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4084 -DE/DX = 0.0001 ! ! R6 R(4,8) 1.0907 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0887 -DE/DX = 0.0 ! ! R9 R(5,9) 1.9622 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0887 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4084 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.4084 -DE/DX = 0.0001 ! ! R14 R(12,16) 1.0907 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.6088 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2848 -DE/DX = 0.0 ! ! A3 A(2,1,13) 102.1233 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.0185 -DE/DX = 0.0 ! ! A5 A(3,1,13) 97.7236 -DE/DX = 0.0 ! ! A6 A(4,1,13) 103.6167 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9025 -DE/DX = 0.0 ! ! A8 A(1,4,8) 117.5568 -DE/DX = 0.0 ! ! A9 A(5,4,8) 117.5564 -DE/DX = 0.0 ! ! A10 A(4,5,6) 118.285 -DE/DX = 0.0 ! ! A11 A(4,5,7) 118.0192 -DE/DX = 0.0 ! ! A12 A(4,5,9) 103.6165 -DE/DX = 0.0 ! ! A13 A(6,5,7) 112.6089 -DE/DX = 0.0 ! ! A14 A(6,5,9) 102.1226 -DE/DX = 0.0 ! ! A15 A(7,5,9) 97.7229 -DE/DX = 0.0 ! ! A16 A(5,9,10) 102.1232 -DE/DX = 0.0 ! ! A17 A(5,9,11) 97.7236 -DE/DX = 0.0 ! ! A18 A(5,9,12) 103.6169 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.6088 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2848 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.0185 -DE/DX = 0.0 ! ! A22 A(9,12,13) 119.9024 -DE/DX = 0.0 ! ! A23 A(9,12,16) 117.5568 -DE/DX = 0.0 ! ! A24 A(13,12,16) 117.5564 -DE/DX = 0.0 ! ! A25 A(1,13,12) 103.6162 -DE/DX = 0.0 ! ! A26 A(1,13,14) 102.1226 -DE/DX = 0.0 ! ! A27 A(1,13,15) 97.7229 -DE/DX = 0.0 ! ! A28 A(12,13,14) 118.2852 -DE/DX = 0.0 ! ! A29 A(12,13,15) 118.0191 -DE/DX = 0.0 ! ! A30 A(14,13,15) 112.609 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.3153 -DE/DX = 0.0 ! ! D2 D(2,1,4,8) -22.8864 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 41.3454 -DE/DX = 0.0 ! ! D4 D(3,1,4,8) -164.2256 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -65.2456 -DE/DX = 0.0 ! ! D6 D(13,1,4,8) 89.1834 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 177.5108 -DE/DX = 0.0 ! ! D8 D(2,1,13,14) -59.0732 -DE/DX = 0.0 ! ! D9 D(2,1,13,15) 56.1367 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -67.279 -DE/DX = 0.0 ! ! D11 D(3,1,13,14) 56.137 -DE/DX = 0.0 ! ! D12 D(3,1,13,15) 171.3469 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 54.0948 -DE/DX = 0.0 ! ! D14 D(4,1,13,14) 177.5108 -DE/DX = 0.0 ! ! D15 D(4,1,13,15) -67.2793 -DE/DX = 0.0 ! ! D16 D(1,4,5,6) 177.3137 -DE/DX = 0.0 ! ! D17 D(1,4,5,7) -41.3454 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 65.2449 -DE/DX = 0.0 ! ! D19 D(8,4,5,6) 22.8847 -DE/DX = 0.0 ! ! D20 D(8,4,5,7) 164.2255 -DE/DX = 0.0 ! ! D21 D(8,4,5,9) -89.1841 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) -177.5099 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) 67.28 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) -54.0939 -DE/DX = 0.0 ! ! D25 D(6,5,9,10) 59.0743 -DE/DX = 0.0 ! ! D26 D(6,5,9,11) -56.1358 -DE/DX = 0.0 ! ! D27 D(6,5,9,12) -177.5097 -DE/DX = 0.0 ! ! D28 D(7,5,9,10) -56.1356 -DE/DX = 0.0 ! ! D29 D(7,5,9,11) -171.3457 -DE/DX = 0.0 ! ! D30 D(7,5,9,12) 67.2804 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) 65.2453 -DE/DX = 0.0 ! ! D32 D(5,9,12,16) -89.1834 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.3151 -DE/DX = 0.0 ! ! D34 D(10,9,12,16) 22.8863 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -41.3458 -DE/DX = 0.0 ! ! D36 D(11,9,12,16) 164.2254 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) -65.2456 -DE/DX = 0.0 ! ! D38 D(9,12,13,14) -177.3144 -DE/DX = 0.0 ! ! D39 D(9,12,13,15) 41.3446 -DE/DX = 0.0 ! ! D40 D(16,12,13,1) 89.1833 -DE/DX = 0.0 ! ! D41 D(16,12,13,14) -22.8855 -DE/DX = 0.0 ! ! D42 D(16,12,13,15) -164.2266 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952038 -1.216963 -0.247833 2 1 0 1.308347 -2.143195 0.202627 3 1 0 0.821938 -1.298713 -1.325626 4 6 0 1.427372 0.003258 0.270531 5 6 0 0.946510 1.221246 -0.247982 6 1 0 1.298592 2.149142 0.202378 7 1 0 0.816037 1.302285 -1.325783 8 1 0 1.803695 0.004178 1.294271 9 6 0 -0.951999 1.216963 0.247869 10 1 0 -1.308304 2.143193 -0.202600 11 1 0 -0.821909 1.298721 1.325662 12 6 0 -1.427331 -0.003261 -0.270490 13 6 0 -0.946467 -1.221244 0.248033 14 1 0 -1.298552 -2.149146 -0.202312 15 1 0 -0.815984 -1.302268 1.325834 16 1 0 -1.803647 -0.004188 -1.294232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089852 0.000000 3 H 1.088690 1.812540 0.000000 4 C 1.408398 2.150823 2.146950 0.000000 5 C 2.438216 3.413714 2.743543 1.408396 0.000000 6 H 3.413716 4.292349 3.801276 2.150825 1.089852 7 H 2.743553 3.801281 2.601004 2.146955 1.088689 8 H 2.143499 2.459323 3.086297 1.090717 2.143494 9 C 3.129708 4.049923 3.457074 2.671142 1.962198 10 H 4.049918 5.038273 4.200694 3.505296 2.436438 11 H 3.457085 4.200713 4.059337 2.801926 2.368473 12 C 2.671138 3.505295 2.801913 2.905525 2.671151 13 C 1.962199 2.436441 2.368472 2.671147 3.129721 14 H 2.436430 2.638169 2.545888 3.505294 4.049930 15 H 2.368461 2.545886 3.116575 2.801912 3.457081 16 H 3.187408 4.062074 2.927537 3.589989 3.187427 6 7 8 9 10 6 H 0.000000 7 H 1.812540 0.000000 8 H 2.459315 3.086297 0.000000 9 C 2.436429 2.368461 3.187421 0.000000 10 H 2.638172 2.545877 4.062086 1.089852 0.000000 11 H 2.545881 3.116575 2.927563 1.088690 1.812539 12 C 3.505296 2.801927 3.589994 1.408398 2.150824 13 C 4.049923 3.457097 3.187423 2.438214 3.413712 14 H 5.038275 4.200720 4.062081 3.413716 4.292350 15 H 4.200692 4.059342 2.927545 2.743544 3.801274 16 H 4.062088 2.927561 4.439970 2.143500 2.459323 11 12 13 14 15 11 H 0.000000 12 C 2.146950 0.000000 13 C 2.743542 1.408395 0.000000 14 H 3.801273 2.150826 1.089852 0.000000 15 H 2.600995 2.146954 1.088689 1.812541 0.000000 16 H 3.086297 1.090717 2.143494 2.459320 3.086298 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 -0.947216 -1.219230 0.255004 2 1 0 -1.304648 -2.146345 -0.192743 3 1 0 -0.808887 -1.300597 1.331800 4 6 0 -1.429333 -0.000188 -0.259859 5 6 0 -0.947545 1.218985 0.254997 6 1 0 -1.305204 2.146004 -0.192769 7 1 0 -0.809234 1.300407 1.331791 8 1 0 -1.813280 -0.000238 -1.280764 9 6 0 0.947219 1.219230 -0.254996 10 1 0 1.304647 2.146342 0.192760 11 1 0 0.808900 1.300605 -1.331794 12 6 0 1.429333 0.000184 0.259861 13 6 0 0.947544 -1.218983 -0.255005 14 1 0 1.305205 -2.146008 0.192746 15 1 0 0.809223 -1.300390 -1.331799 16 1 0 1.813273 0.000228 1.280769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5101185 4.0890790 2.4654029 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18622 -10.18622 -10.18620 -10.18619 -10.16941 Alpha occ. eigenvalues -- -10.16941 -0.80672 -0.74788 -0.69944 -0.62885 Alpha occ. eigenvalues -- -0.55590 -0.54104 -0.46904 -0.44794 -0.43181 Alpha occ. eigenvalues -- -0.39971 -0.37097 -0.36500 -0.35660 -0.34643 Alpha occ. eigenvalues -- -0.33396 -0.26464 -0.19493 Alpha virt. eigenvalues -- -0.01244 0.06415 0.11154 0.11383 0.13285 Alpha virt. eigenvalues -- 0.14751 0.15332 0.15692 0.19119 0.19467 Alpha virt. eigenvalues -- 0.20074 0.20153 0.22619 0.30509 0.31705 Alpha virt. eigenvalues -- 0.35251 0.35309 0.50228 0.51282 0.51628 Alpha virt. eigenvalues -- 0.52416 0.57214 0.57394 0.60556 0.62382 Alpha virt. eigenvalues -- 0.63060 0.64635 0.66598 0.74592 0.74894 Alpha virt. eigenvalues -- 0.79405 0.80617 0.81034 0.84065 0.86118 Alpha virt. eigenvalues -- 0.86140 0.87960 0.90783 0.94035 0.94244 Alpha virt. eigenvalues -- 0.94307 0.96172 0.97877 1.04708 1.16328 Alpha virt. eigenvalues -- 1.18151 1.22964 1.24779 1.37868 1.39448 Alpha virt. eigenvalues -- 1.40738 1.52757 1.56740 1.58693 1.71469 Alpha virt. eigenvalues -- 1.73227 1.74602 1.80001 1.81128 1.88990 Alpha virt. eigenvalues -- 1.95306 2.01333 2.03959 2.08533 2.08540 Alpha virt. eigenvalues -- 2.09050 2.24191 2.24512 2.26646 2.27395 Alpha virt. eigenvalues -- 2.28890 2.29620 2.31171 2.47147 2.51437 Alpha virt. eigenvalues -- 2.58696 2.59368 2.76238 2.79123 2.81212 Alpha virt. eigenvalues -- 2.84594 4.14410 4.25196 4.26680 4.42407 Alpha virt. eigenvalues -- 4.42453 4.50762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.099164 0.360776 0.376335 0.550725 -0.048771 0.005374 2 H 0.360776 0.567664 -0.040713 -0.028017 0.005373 -0.000197 3 H 0.376335 -0.040713 0.568651 -0.033822 -0.007692 -0.000115 4 C 0.550725 -0.028017 -0.033822 4.861382 0.550726 -0.028017 5 C -0.048771 0.005373 -0.007692 0.550726 5.099158 0.360777 6 H 0.005374 -0.000197 -0.000115 -0.028017 0.360777 0.567664 7 H -0.007692 -0.000115 0.004690 -0.033822 0.376335 -0.040714 8 H -0.052161 -0.007025 0.005467 0.377949 -0.052161 -0.007025 9 C -0.022405 0.000554 -0.000148 -0.040871 0.147685 -0.009436 10 H 0.000554 -0.000001 -0.000043 0.002130 -0.009436 -0.000819 11 H -0.000148 -0.000043 0.000066 -0.007565 -0.023164 -0.002151 12 C -0.040871 0.002130 -0.007565 -0.053830 -0.040871 0.002130 13 C 0.147684 -0.009436 -0.023164 -0.040871 -0.022405 0.000554 14 H -0.009436 -0.000819 -0.002151 0.002130 0.000554 -0.000001 15 H -0.023164 -0.002151 0.002406 -0.007565 -0.000148 -0.000043 16 H -0.001111 -0.000047 0.001521 -0.000569 -0.001111 -0.000047 7 8 9 10 11 12 1 C -0.007692 -0.052161 -0.022405 0.000554 -0.000148 -0.040871 2 H -0.000115 -0.007025 0.000554 -0.000001 -0.000043 0.002130 3 H 0.004690 0.005467 -0.000148 -0.000043 0.000066 -0.007565 4 C -0.033822 0.377949 -0.040871 0.002130 -0.007565 -0.053830 5 C 0.376335 -0.052161 0.147685 -0.009436 -0.023164 -0.040871 6 H -0.040714 -0.007025 -0.009436 -0.000819 -0.002151 0.002130 7 H 0.568650 0.005467 -0.023164 -0.002151 0.002406 -0.007565 8 H 0.005467 0.606200 -0.001111 -0.000047 0.001521 -0.000569 9 C -0.023164 -0.001111 5.099163 0.360776 0.376335 0.550725 10 H -0.002151 -0.000047 0.360776 0.567665 -0.040714 -0.028017 11 H 0.002406 0.001521 0.376335 -0.040714 0.568651 -0.033822 12 C -0.007565 -0.000569 0.550725 -0.028017 -0.033822 4.861382 13 C -0.000148 -0.001111 -0.048771 0.005374 -0.007692 0.550726 14 H -0.000043 -0.000047 0.005374 -0.000197 -0.000115 -0.028017 15 H 0.000066 0.001521 -0.007692 -0.000115 0.004690 -0.033822 16 H 0.001521 0.000027 -0.052161 -0.007025 0.005467 0.377949 13 14 15 16 1 C 0.147684 -0.009436 -0.023164 -0.001111 2 H -0.009436 -0.000819 -0.002151 -0.000047 3 H -0.023164 -0.002151 0.002406 0.001521 4 C -0.040871 0.002130 -0.007565 -0.000569 5 C -0.022405 0.000554 -0.000148 -0.001111 6 H 0.000554 -0.000001 -0.000043 -0.000047 7 H -0.000148 -0.000043 0.000066 0.001521 8 H -0.001111 -0.000047 0.001521 0.000027 9 C -0.048771 0.005374 -0.007692 -0.052161 10 H 0.005374 -0.000197 -0.000115 -0.007025 11 H -0.007692 -0.000115 0.004690 0.005467 12 C 0.550726 -0.028017 -0.033822 0.377949 13 C 5.099159 0.360777 0.376335 -0.052161 14 H 0.360777 0.567663 -0.040713 -0.007025 15 H 0.376335 -0.040713 0.568650 0.005467 16 H -0.052161 -0.007025 0.005467 0.606200 Mulliken charges: 1 1 C -0.334852 2 H 0.152068 3 H 0.156277 4 C -0.070092 5 C -0.334851 6 H 0.152068 7 H 0.156278 8 H 0.123105 9 C -0.334852 10 H 0.152067 11 H 0.156277 12 C -0.070091 13 C -0.334850 14 H 0.152068 15 H 0.156278 16 H 0.123105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026508 4 C 0.053013 5 C -0.026505 9 C -0.026508 12 C 0.053013 13 C -0.026505 APT charges: 1 1 C 0.169896 2 H -0.003714 3 H -0.036255 4 C -0.273584 5 C 0.169897 6 H -0.003714 7 H -0.036254 8 H 0.013728 9 C 0.169897 10 H -0.003714 11 H -0.036255 12 C -0.273586 13 C 0.169897 14 H -0.003713 15 H -0.036254 16 H 0.013728 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.129927 4 C -0.259857 5 C 0.129929 9 C 0.129928 12 C -0.259858 13 C 0.129931 Electronic spatial extent (au): = 569.8967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9281 YY= -35.0489 ZZ= -36.2014 XY= -0.0010 XZ= 1.7937 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8686 YY= 3.0106 ZZ= 1.8581 XY= -0.0010 XZ= 1.7937 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.4323 YYYY= -316.5528 ZZZZ= -90.5864 XXXY= -0.0067 XXXZ= 10.5616 YYYX= -0.0017 YYYZ= 0.0014 ZZZX= 1.6616 ZZZY= 0.0002 XXYY= -110.9012 XXZZ= -72.7587 YYZZ= -70.2144 XXYZ= 0.0004 YYXZ= 3.5379 ZZXY= -0.0002 N-N= 2.307712985645D+02 E-N=-1.003714672102D+03 KE= 2.321965799445D+02 Exact polarizability: 98.694 0.000 100.503 10.086 0.001 70.525 Approx polarizability: 136.953 0.002 119.257 14.419 0.002 78.827 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -563.9475 -0.0007 -0.0005 0.0009 18.7895 27.5953 Low frequencies --- 38.8609 194.0434 270.3399 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.8574319 3.8449710 0.7026118 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 -- -563.9475 194.0434 270.3094 Red. masses -- 10.5841 2.1476 7.8829 Frc consts -- 1.9833 0.0476 0.3394 IR Inten -- 0.4263 1.5156 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.46 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 2 1 0.13 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 3 1 -0.11 -0.03 0.01 0.17 0.20 0.14 0.14 -0.04 -0.04 4 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 6 -0.46 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 6 1 -0.13 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 7 1 0.11 -0.03 -0.01 -0.17 0.20 -0.14 0.14 0.04 -0.04 8 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.17 0.00 -0.01 9 6 0.46 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 10 1 0.13 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 11 1 -0.11 -0.03 0.01 0.17 0.20 0.14 -0.14 0.04 0.04 12 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 6 -0.46 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 14 1 -0.13 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 15 1 0.11 -0.03 -0.01 -0.17 0.20 -0.14 -0.14 -0.04 0.04 16 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.17 0.00 0.01 4 5 6 A A A Frequencies -- 373.5218 387.3708 437.3180 Red. masses -- 1.9641 4.3053 1.7803 Frc consts -- 0.1615 0.3806 0.2006 IR Inten -- 7.0654 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 2 1 -0.02 0.02 -0.18 0.14 0.14 0.06 -0.07 0.04 -0.27 3 1 0.16 -0.26 -0.09 0.25 0.24 -0.05 -0.03 -0.34 -0.08 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 5 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 6 1 -0.02 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.04 -0.27 7 1 0.16 0.26 -0.09 -0.25 0.24 0.05 -0.03 0.34 -0.08 8 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 9 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 10 1 -0.02 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.04 0.27 11 1 0.16 -0.26 -0.09 -0.25 -0.24 0.05 0.03 0.34 0.08 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 13 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 14 1 -0.02 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.04 0.27 15 1 0.16 0.26 -0.09 0.25 -0.24 -0.05 0.03 -0.34 0.08 16 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 7 8 9 A A A Frequencies -- 484.5317 517.8002 777.5485 Red. masses -- 1.5460 2.7215 1.7451 Frc consts -- 0.2139 0.4299 0.6216 IR Inten -- 4.6024 0.0000 315.3296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.01 -0.04 -0.06 0.08 -0.05 -0.03 0.00 2 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 -0.32 0.03 0.10 3 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 0.11 0.04 -0.02 4 6 0.10 0.00 0.03 0.24 0.00 0.02 0.16 0.00 -0.03 5 6 -0.05 0.06 0.01 -0.04 0.06 0.08 -0.05 0.03 0.00 6 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 -0.32 -0.03 0.10 7 1 -0.20 0.26 0.01 -0.07 0.14 0.08 0.11 -0.04 -0.02 8 1 0.38 0.00 -0.08 0.58 0.00 -0.11 -0.42 0.00 0.20 9 6 -0.05 -0.06 0.01 0.04 0.06 -0.08 -0.05 -0.03 0.00 10 1 0.00 0.03 -0.23 0.05 -0.01 0.04 -0.32 0.03 0.10 11 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 0.11 0.04 -0.02 12 6 0.10 0.00 0.03 -0.24 0.00 -0.02 0.16 0.00 -0.03 13 6 -0.05 0.06 0.01 0.04 -0.06 -0.08 -0.05 0.03 0.00 14 1 0.00 -0.03 -0.23 0.05 0.01 0.04 -0.32 -0.03 0.10 15 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 0.11 -0.04 -0.02 16 1 0.38 0.00 -0.08 -0.58 0.00 0.11 -0.42 0.00 0.20 10 11 12 A A A Frequencies -- 780.9573 829.1048 876.2459 Red. masses -- 1.4023 1.1730 1.1171 Frc consts -- 0.5039 0.4751 0.5054 IR Inten -- 0.0000 0.0000 64.6795 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.02 0.03 0.05 0.00 -0.04 -0.02 2 1 -0.27 -0.02 0.16 0.18 0.12 -0.27 -0.40 -0.01 0.22 3 1 0.12 0.08 -0.03 -0.27 -0.21 0.07 -0.11 0.12 0.01 4 6 0.11 0.00 -0.05 0.00 0.02 0.00 0.00 0.04 0.00 5 6 0.00 0.03 -0.02 -0.02 0.03 -0.05 0.00 -0.04 0.02 6 1 -0.27 0.01 0.16 -0.18 0.12 0.27 0.40 -0.01 -0.22 7 1 0.12 -0.08 -0.03 0.27 -0.21 -0.07 0.11 0.12 -0.01 8 1 -0.46 0.00 0.17 0.00 -0.08 0.00 0.00 0.16 0.00 9 6 0.00 0.03 0.02 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 10 1 0.27 0.02 -0.16 -0.18 -0.12 0.27 -0.40 -0.01 0.22 11 1 -0.12 -0.08 0.03 0.27 0.21 -0.07 -0.11 0.12 0.01 12 6 -0.11 0.00 0.05 0.00 -0.02 0.00 0.00 0.04 0.00 13 6 0.00 -0.03 0.02 0.02 -0.03 0.05 0.00 -0.04 0.02 14 1 0.27 -0.01 -0.16 0.18 -0.12 -0.27 0.40 -0.01 -0.22 15 1 -0.12 0.08 0.03 -0.27 0.21 0.07 0.11 0.12 -0.01 16 1 0.46 0.00 -0.17 0.00 0.08 0.00 0.00 0.16 0.00 13 14 15 A A A Frequencies -- 937.8275 987.0534 991.2121 Red. masses -- 1.2535 1.7149 1.1879 Frc consts -- 0.6496 0.9844 0.6876 IR Inten -- 1.7963 0.0000 33.8490 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 0.02 -0.10 -0.03 0.01 0.04 0.03 2 1 -0.19 0.19 -0.16 -0.24 -0.15 0.27 0.19 0.08 -0.19 3 1 -0.19 -0.29 0.08 -0.07 0.10 0.01 -0.25 -0.07 0.05 4 6 0.00 0.03 0.00 -0.10 0.00 0.01 0.02 0.00 -0.04 5 6 -0.01 0.00 -0.07 0.02 0.10 -0.03 0.01 -0.04 0.03 6 1 0.19 0.19 0.16 -0.24 0.15 0.27 0.19 -0.08 -0.19 7 1 0.19 -0.29 -0.08 -0.07 -0.10 0.01 -0.25 0.07 0.05 8 1 0.00 -0.19 0.00 0.32 0.00 -0.16 -0.42 0.00 0.13 9 6 0.01 0.00 0.07 -0.02 0.10 0.03 0.01 0.04 0.03 10 1 -0.19 0.19 -0.16 0.24 0.15 -0.27 0.19 0.08 -0.19 11 1 -0.19 -0.29 0.08 0.07 -0.10 -0.01 -0.25 -0.07 0.05 12 6 0.00 0.03 0.00 0.10 0.00 -0.01 0.02 0.00 -0.04 13 6 -0.01 0.00 -0.07 -0.02 -0.10 0.03 0.01 -0.04 0.03 14 1 0.19 0.19 0.16 0.24 -0.15 -0.27 0.19 -0.08 -0.19 15 1 0.19 -0.29 -0.08 0.07 0.10 -0.01 -0.25 0.07 0.05 16 1 0.00 -0.19 0.00 -0.32 0.00 0.16 -0.42 0.00 0.13 16 17 18 A A A Frequencies -- 1000.8931 1035.7744 1048.6129 Red. masses -- 1.0358 1.6411 1.2631 Frc consts -- 0.6114 1.0374 0.8183 IR Inten -- 0.0000 0.3124 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.02 0.11 -0.02 -0.02 -0.07 0.00 2 1 0.27 -0.16 0.07 -0.34 0.30 -0.11 0.37 -0.24 0.05 3 1 -0.24 0.23 0.03 -0.06 -0.03 -0.02 0.20 0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.00 -0.03 5 6 0.01 -0.01 0.02 0.02 -0.11 -0.02 -0.02 0.07 0.00 6 1 -0.27 -0.16 -0.07 -0.34 -0.30 -0.11 0.37 0.24 0.05 7 1 0.24 0.23 -0.03 -0.06 0.03 -0.02 0.20 -0.01 -0.02 8 1 0.00 0.27 0.00 0.18 0.00 -0.01 -0.10 0.00 0.01 9 6 0.01 0.01 0.02 0.02 0.11 -0.02 0.02 0.07 0.00 10 1 -0.27 0.16 -0.07 -0.34 0.30 -0.11 -0.37 0.24 -0.05 11 1 0.24 -0.23 -0.03 -0.06 -0.03 -0.02 -0.20 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.00 0.03 13 6 -0.01 0.01 -0.02 0.02 -0.11 -0.02 0.02 -0.07 0.00 14 1 0.27 0.16 0.07 -0.34 -0.30 -0.11 -0.37 -0.24 -0.05 15 1 -0.24 -0.23 0.03 -0.06 0.03 -0.02 -0.20 0.01 0.02 16 1 0.00 -0.27 0.00 0.18 0.00 -0.01 0.10 0.00 -0.01 19 20 21 A A A Frequencies -- 1056.8515 1126.1158 1131.1410 Red. masses -- 1.0517 1.2049 1.2298 Frc consts -- 0.6921 0.9003 0.9271 IR Inten -- 2.1208 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 0.03 -0.05 0.06 -0.02 -0.02 2 1 -0.20 0.09 -0.02 -0.09 0.04 -0.01 -0.34 0.08 0.08 3 1 0.41 -0.11 -0.10 0.43 0.02 -0.12 -0.33 0.06 0.04 4 6 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 -0.03 0.00 5 6 -0.01 0.01 0.03 -0.02 -0.03 -0.05 -0.06 -0.02 0.02 6 1 0.20 0.09 0.02 -0.09 -0.04 -0.01 0.34 0.08 -0.08 7 1 -0.41 -0.11 0.10 0.43 -0.02 -0.12 0.33 0.06 -0.04 8 1 0.00 -0.16 0.00 0.27 0.00 -0.06 0.00 0.03 0.00 9 6 0.01 0.01 -0.03 0.02 -0.03 0.05 -0.06 0.02 0.02 10 1 -0.20 0.09 -0.02 0.09 -0.04 0.01 0.34 -0.08 -0.08 11 1 0.41 -0.11 -0.10 -0.43 -0.02 0.12 0.33 -0.06 -0.04 12 6 0.00 -0.01 0.00 0.00 0.00 -0.04 0.00 0.03 0.00 13 6 -0.01 0.01 0.03 0.02 0.03 0.05 0.06 0.02 -0.02 14 1 0.20 0.09 0.02 0.09 0.04 0.01 -0.34 -0.08 0.08 15 1 -0.41 -0.11 0.10 -0.43 0.02 0.12 -0.33 -0.06 0.04 16 1 0.00 -0.16 0.00 -0.27 0.00 0.06 0.00 -0.03 0.00 22 23 24 A A A Frequencies -- 1162.8967 1257.0591 1266.9390 Red. masses -- 1.3637 1.4041 1.8769 Frc consts -- 1.0865 1.3072 1.7750 IR Inten -- 0.4505 2.3550 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 2 1 -0.18 -0.06 0.15 0.09 -0.07 0.03 0.13 -0.08 0.03 3 1 -0.41 0.11 0.06 0.18 -0.22 0.02 -0.20 0.39 -0.03 4 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 5 6 0.06 0.05 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 6 1 -0.18 0.06 0.15 -0.09 -0.07 -0.03 0.13 0.08 0.03 7 1 -0.41 -0.11 0.06 -0.18 -0.22 -0.02 -0.20 -0.39 -0.03 8 1 -0.05 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 9 6 0.06 -0.05 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 10 1 -0.18 -0.06 0.15 0.09 -0.07 0.03 -0.13 0.08 -0.03 11 1 -0.41 0.11 0.06 0.18 -0.22 0.02 0.20 -0.39 0.03 12 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 13 6 0.06 0.05 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 14 1 -0.18 0.06 0.15 -0.09 -0.07 -0.03 -0.13 -0.08 -0.03 15 1 -0.41 -0.11 0.06 -0.18 -0.22 -0.02 0.20 0.39 0.03 16 1 -0.05 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 25 26 27 A A A Frequencies -- 1290.4860 1296.2630 1437.5263 Red. masses -- 1.2853 1.9935 1.3983 Frc consts -- 1.2612 1.9736 1.7025 IR Inten -- 0.0000 3.9691 0.8609 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 2 1 -0.05 -0.02 0.06 0.22 -0.06 -0.05 0.10 -0.20 0.24 3 1 0.08 -0.21 0.03 -0.08 0.38 -0.05 -0.03 -0.17 -0.02 4 6 0.00 0.06 0.00 0.08 0.00 0.14 0.00 0.13 0.00 5 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 6 1 0.05 -0.02 -0.06 0.22 0.06 -0.05 -0.10 -0.20 -0.24 7 1 -0.08 -0.21 -0.03 -0.08 -0.38 -0.05 0.03 -0.17 0.02 8 1 0.00 0.61 0.00 0.05 0.00 0.16 0.00 -0.46 0.00 9 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 10 1 0.05 0.02 -0.06 0.22 -0.06 -0.05 0.10 -0.20 0.24 11 1 -0.08 0.21 -0.03 -0.08 0.38 -0.05 -0.03 -0.17 -0.02 12 6 0.00 -0.06 0.00 0.08 0.00 0.14 0.00 0.13 0.00 13 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 14 1 -0.05 0.02 0.06 0.22 0.06 -0.05 -0.10 -0.20 -0.24 15 1 0.08 0.21 0.03 -0.08 -0.38 -0.05 0.03 -0.17 0.02 16 1 0.00 -0.61 0.00 0.05 0.00 0.16 0.00 -0.46 0.00 28 29 30 A A A Frequencies -- 1468.5271 1541.2450 1542.1244 Red. masses -- 1.2168 1.2705 1.2401 Frc consts -- 1.5461 1.7781 1.7375 IR Inten -- 0.0000 9.3261 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.04 2 1 -0.06 0.19 -0.30 0.08 -0.15 0.32 -0.05 0.15 -0.33 3 1 0.11 0.26 0.02 -0.09 -0.32 -0.05 0.08 0.32 0.05 4 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 5 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 0.01 0.06 0.04 6 1 0.06 0.19 0.30 0.08 0.15 0.32 -0.05 -0.15 -0.33 7 1 -0.11 0.26 -0.02 -0.09 0.32 -0.05 0.08 -0.32 0.05 8 1 0.00 0.26 0.00 0.00 0.00 0.04 -0.02 0.00 -0.03 9 6 0.01 0.00 -0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.04 10 1 0.06 -0.19 0.30 0.08 -0.15 0.32 0.05 -0.15 0.33 11 1 -0.11 -0.26 -0.02 -0.09 -0.32 -0.05 -0.08 -0.32 -0.05 12 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 13 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.04 14 1 -0.06 -0.19 -0.30 0.08 0.15 0.32 0.05 0.15 0.33 15 1 0.11 -0.26 0.02 -0.09 0.32 -0.05 -0.08 0.32 -0.05 16 1 0.00 -0.26 0.00 0.00 0.00 0.04 0.02 0.00 0.03 31 32 33 A A A Frequencies -- 1550.1964 1604.2656 3126.9623 Red. masses -- 1.6392 3.0271 1.0583 Frc consts -- 2.3208 4.5902 6.0970 IR Inten -- 0.0480 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 0.03 -0.02 2 1 0.01 0.07 -0.29 -0.03 0.01 -0.21 -0.11 -0.30 -0.16 3 1 0.11 0.34 0.04 0.04 0.31 0.07 0.05 -0.02 0.35 4 6 0.00 0.12 0.00 0.00 0.23 0.00 0.00 0.00 0.00 5 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.03 0.02 6 1 -0.01 0.07 0.29 0.03 0.01 0.21 0.11 -0.30 0.16 7 1 -0.11 0.34 -0.04 -0.04 0.31 -0.07 -0.05 -0.02 -0.35 8 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 9 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 -0.03 0.02 10 1 0.01 0.07 -0.29 0.03 -0.01 0.21 0.11 0.30 0.16 11 1 0.11 0.34 0.04 -0.04 -0.31 -0.07 -0.05 0.02 -0.35 12 6 0.00 0.12 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 13 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 -0.03 -0.02 14 1 -0.01 0.07 0.29 -0.03 -0.01 -0.21 -0.11 0.30 -0.16 15 1 -0.11 0.34 -0.04 0.04 -0.31 0.07 0.05 0.02 0.35 16 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3127.9775 3130.3567 3131.2706 Red. masses -- 1.0585 1.0574 1.0611 Frc consts -- 6.1022 6.1048 6.1299 IR Inten -- 43.6205 90.8752 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 2 1 0.11 0.31 0.16 -0.11 -0.29 -0.15 -0.11 -0.29 -0.14 3 1 -0.05 0.02 -0.30 0.05 -0.02 0.35 0.04 -0.01 0.28 4 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.03 5 6 0.00 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 6 1 0.11 -0.30 0.16 0.11 -0.29 0.15 -0.11 0.28 -0.14 7 1 -0.05 -0.02 -0.30 -0.05 -0.02 -0.35 0.04 0.01 0.28 8 1 -0.08 0.00 -0.21 0.00 0.00 0.00 0.12 0.00 0.31 9 6 0.00 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 10 1 0.11 0.30 0.16 -0.11 -0.29 -0.15 0.11 0.28 0.14 11 1 -0.05 0.02 -0.30 0.05 -0.02 0.35 -0.04 0.01 -0.28 12 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.03 13 6 0.00 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 14 1 0.11 -0.30 0.16 0.11 -0.29 0.15 0.11 -0.29 0.14 15 1 -0.05 -0.02 -0.30 -0.05 -0.02 -0.35 -0.04 -0.01 -0.28 16 1 -0.08 0.00 -0.21 0.00 0.00 0.00 -0.12 0.00 -0.31 37 38 39 A A A Frequencies -- 3141.5736 3143.4247 3196.5569 Red. masses -- 1.0882 1.0848 1.1149 Frc consts -- 6.3279 6.3157 6.7119 IR Inten -- 44.6356 0.0000 19.4533 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 -0.01 -0.04 -0.02 0.03 0.09 0.05 0.11 0.31 0.15 3 1 0.03 -0.01 0.19 -0.04 0.02 -0.24 0.05 -0.03 0.34 4 6 0.02 0.00 0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 -0.01 -0.01 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 -0.01 0.04 -0.02 0.03 -0.09 0.05 -0.11 0.31 -0.15 7 1 0.03 0.01 0.19 -0.04 -0.02 -0.24 -0.05 -0.03 -0.34 8 1 -0.23 0.00 -0.60 0.22 0.00 0.56 0.00 0.00 0.00 9 6 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 -0.01 -0.04 -0.02 -0.03 -0.09 -0.05 0.11 0.31 0.15 11 1 0.03 -0.01 0.19 0.04 -0.02 0.24 0.05 -0.03 0.34 12 6 0.02 0.00 0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 -0.01 0.04 -0.02 -0.03 0.09 -0.05 -0.11 0.31 -0.15 15 1 0.03 0.01 0.19 0.04 0.02 0.24 -0.05 -0.03 -0.34 16 1 -0.23 0.00 -0.61 -0.22 0.00 -0.56 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3199.0159 3200.2215 3200.9292 Red. masses -- 1.1144 1.1139 1.1125 Frc consts -- 6.7195 6.7216 6.7158 IR Inten -- 0.0000 0.0001 106.1571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 1 0.11 0.30 0.14 0.11 0.30 0.14 -0.11 -0.29 -0.14 3 1 0.05 -0.03 0.33 0.05 -0.03 0.35 -0.05 0.03 -0.34 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 6 1 0.11 -0.30 0.14 -0.11 0.30 -0.14 -0.11 0.29 -0.14 7 1 0.05 0.03 0.33 -0.05 -0.03 -0.35 -0.05 -0.03 -0.34 8 1 0.05 0.00 0.14 0.00 0.00 0.00 -0.05 0.00 -0.14 9 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 10 1 -0.11 -0.30 -0.14 -0.11 -0.30 -0.14 -0.11 -0.29 -0.14 11 1 -0.05 0.03 -0.33 -0.05 0.03 -0.35 -0.05 0.03 -0.34 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 1 -0.11 0.30 -0.14 0.11 -0.30 0.14 -0.11 0.29 -0.14 15 1 -0.05 -0.03 -0.33 0.05 0.03 0.35 -0.05 -0.03 -0.34 16 1 -0.05 0.00 -0.14 0.00 0.00 0.00 -0.05 0.00 -0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 400.15383 441.35641 732.02689 X 0.99990 -0.00010 0.01432 Y 0.00010 1.00000 0.00000 Z -0.01432 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21645 0.19624 0.11832 Rotational constants (GHZ): 4.51012 4.08908 2.46540 1 imaginary frequencies ignored. Zero-point vibrational energy 372397.8 (Joules/Mol) 89.00521 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.18 388.91 537.41 557.34 629.20 (Kelvin) 697.13 745.00 1118.72 1123.62 1192.90 1260.72 1349.32 1420.15 1426.13 1440.06 1490.25 1508.72 1520.57 1620.23 1627.46 1673.15 1808.63 1822.84 1856.72 1865.03 2068.28 2112.88 2217.51 2218.77 2230.38 2308.18 4499.00 4500.46 4503.88 4505.19 4520.02 4522.68 4599.13 4602.66 4604.40 4605.42 Zero-point correction= 0.141839 (Hartree/Particle) Thermal correction to Energy= 0.147771 Thermal correction to Enthalpy= 0.148716 Thermal correction to Gibbs Free Energy= 0.112952 Sum of electronic and zero-point Energies= -234.417015 Sum of electronic and thermal Energies= -234.411083 Sum of electronic and thermal Enthalpies= -234.410139 Sum of electronic and thermal Free Energies= -234.445902 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.728 23.347 75.271 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.361 Vibrational 90.951 17.386 9.781 Vibration 1 0.635 1.848 2.189 Vibration 2 0.674 1.728 1.594 Vibration 3 0.745 1.526 1.065 Vibration 4 0.756 1.497 1.010 Vibration 5 0.798 1.389 0.835 Vibration 6 0.841 1.284 0.698 Vibration 7 0.873 1.211 0.615 Q Log10(Q) Ln(Q) Total Bot 0.111116D-51 -51.954223 -119.629020 Total V=0 0.193629D+14 13.286971 30.594382 Vib (Bot) 0.295366D-64 -64.529639 -148.584984 Vib (Bot) 1 0.102989D+01 0.012791 0.029452 Vib (Bot) 2 0.714852D+00 -0.145784 -0.335680 Vib (Bot) 3 0.486237D+00 -0.313152 -0.721059 Vib (Bot) 4 0.464331D+00 -0.333172 -0.767158 Vib (Bot) 5 0.396141D+00 -0.402150 -0.925985 Vib (Bot) 6 0.343828D+00 -0.463659 -1.067615 Vib (Bot) 7 0.312358D+00 -0.505347 -1.163604 Vib (V=0) 0.514702D+01 0.711556 1.638418 Vib (V=0) 1 0.164485D+01 0.216125 0.497647 Vib (V=0) 2 0.137236D+01 0.137468 0.316532 Vib (V=0) 3 0.119744D+01 0.078255 0.180188 Vib (V=0) 4 0.118235D+01 0.072746 0.167505 Vib (V=0) 5 0.113791D+01 0.056107 0.129192 Vib (V=0) 6 0.110681D+01 0.044073 0.101481 Vib (V=0) 7 0.108955D+01 0.037247 0.085764 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128712D+06 5.109618 11.765331 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010269 -0.000072712 -0.000024981 2 1 0.000005232 -0.000009352 0.000002041 3 1 0.000003205 -0.000008984 -0.000012976 4 6 0.000052003 -0.000000707 0.000057593 5 6 -0.000014934 0.000074884 -0.000023929 6 1 0.000006201 0.000009060 0.000001515 7 1 0.000004048 0.000008554 -0.000013560 8 1 -0.000001178 -0.000000413 0.000011055 9 6 0.000010463 0.000073004 0.000024988 10 1 -0.000005328 0.000009335 -0.000002005 11 1 -0.000003052 0.000008904 0.000012878 12 6 -0.000051803 0.000000713 -0.000057630 13 6 0.000014825 -0.000074880 0.000023910 14 1 -0.000006040 -0.000009016 -0.000001697 15 1 -0.000004354 -0.000008734 0.000013681 16 1 0.000000981 0.000000344 -0.000010883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074884 RMS 0.000028396 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d)|C6H10|JCW311|12-Ma r-2014|0||# opt=(calcall,ts) rb3lyp/6-31g(d) scrf geom=connectivity||C hair ts_opt_631g||0,1|C,0.9520381344,-1.2169629485,-0.2478327124|H,1.3 083472131,-2.1431953088,0.2026271194|H,0.8219380053,-1.298712704,-1.32 56255052|C,1.4273723852,0.0032584544,0.2705311839|C,0.9465103033,1.221 2463394,-0.2479818981|H,1.2985921635,2.1491422619,0.2023784425|H,0.816 0373859,1.3022847137,-1.3257826041|H,1.8036950498,0.0041782054,1.29427 0969|C,-0.9519987783,1.216963282,0.2478685211|H,-1.3083040201,2.143192 7222,-0.2026003856|H,-0.8219090777,1.298720732,1.3256621676|C,-1.42733 05944,-0.003261483,-0.2704900711|C,-0.9464672632,-1.2212440636,0.24803 34075|H,-1.2985519026,-2.1491461354,-0.2023120135|H,-0.8159844578,-1.3 022676599,1.3258338473|H,-1.8036465465,-0.0041884078,-1.2942324684||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-234.5588543|RMSD=4.880e-009|RMSF= 2.840e-005|ZeroPoint=0.1418388|Thermal=0.1477715|Dipole=0.0000014,-0.0 000017,0.0000005|DipoleDeriv=0.301229,-0.0706154,0.068979,-0.1674979,0 .0588142,-0.0812242,-0.1021368,0.1080765,0.1496455,0.0766641,0.1694887 ,-0.015541,0.0801725,-0.1087493,0.0475297,-0.0213662,0.0336766,0.02094 42,0.0175,0.0188303,-0.0242701,0.0388962,0.016848,0.0107095,0.022239,- 0.0571127,-0.1431136,-0.9689781,-0.0023057,-0.0014679,-0.0022823,0.045 2656,0.0000025,0.3920109,0.000893,0.1029596,0.3001319,0.0717145,0.0686 039,0.1685848,0.0599081,0.0815455,-0.1016703,-0.1085205,0.1496506,0.07 77982,-0.168633,-0.0153049,-0.0793259,-0.1098928,-0.0475847,-0.0212065 ,-0.0337637,0.0209525,0.0177656,-0.0188286,-0.0242248,-0.03889,0.01659 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File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 11:50:45 2014.