Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5044. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt_modred_hess.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------- Optimisation_chairTS_Frozen coorindates_Hessian ----------------------------------------------- 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 -0.199 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. The following ModRedundant input section has been read: B 1 13 D B 5 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.3893 estimate D2E/DX2 ! ! R4 R(1,13) 2.0202 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.3893 estimate D2E/DX2 ! ! R6 R(4,8) 1.0759 estimate D2E/DX2 ! ! R7 R(5,6) 1.076 estimate D2E/DX2 ! ! R8 R(5,7) 1.0743 estimate D2E/DX2 ! ! R9 R(5,9) 2.0196 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.0743 estimate D2E/DX2 ! ! R12 R(9,12) 1.3893 estimate D2E/DX2 ! ! R13 R(12,13) 1.3893 estimate D2E/DX2 ! ! R14 R(12,16) 1.0759 estimate D2E/DX2 ! ! R15 R(13,14) 1.076 estimate D2E/DX2 ! ! R16 R(13,15) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.8261 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.0098 estimate D2E/DX2 ! ! A3 A(2,1,13) 100.5474 estimate D2E/DX2 ! ! A4 A(3,1,4) 118.8579 estimate D2E/DX2 ! ! A5 A(3,1,13) 96.4964 estimate D2E/DX2 ! ! A6 A(4,1,13) 101.8292 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.4995 estimate D2E/DX2 ! ! A8 A(1,4,8) 118.1749 estimate D2E/DX2 ! ! A9 A(5,4,8) 118.2028 estimate D2E/DX2 ! ! A10 A(4,5,6) 119.0051 estimate D2E/DX2 ! ! A11 A(4,5,7) 118.8549 estimate D2E/DX2 ! ! A12 A(4,5,9) 101.8702 estimate D2E/DX2 ! ! A13 A(6,5,7) 113.8255 estimate D2E/DX2 ! ! A14 A(6,5,9) 100.5713 estimate D2E/DX2 ! ! A15 A(7,5,9) 96.4434 estimate D2E/DX2 ! ! A16 A(5,9,10) 100.5631 estimate D2E/DX2 ! ! A17 A(5,9,11) 96.4743 estimate D2E/DX2 ! ! A18 A(5,9,12) 101.8581 estimate D2E/DX2 ! ! A19 A(10,9,11) 113.8189 estimate D2E/DX2 ! ! A20 A(10,9,12) 119.0035 estimate D2E/DX2 ! ! A21 A(11,9,12) 118.8578 estimate D2E/DX2 ! ! A22 A(9,12,13) 120.4931 estimate D2E/DX2 ! ! A23 A(9,12,16) 118.192 estimate D2E/DX2 ! ! A24 A(13,12,16) 118.1851 estimate D2E/DX2 ! ! A25 A(1,13,12) 101.8453 estimate D2E/DX2 ! ! A26 A(1,13,14) 100.5861 estimate D2E/DX2 ! ! A27 A(1,13,15) 96.4336 estimate D2E/DX2 ! ! A28 A(12,13,14) 119.0248 estimate D2E/DX2 ! ! A29 A(12,13,15) 118.8527 estimate D2E/DX2 ! ! A30 A(14,13,15) 113.819 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -177.7348 estimate D2E/DX2 ! ! D2 D(2,1,4,8) -18.0632 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 35.8575 estimate D2E/DX2 ! ! D4 D(3,1,4,8) -164.4709 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -68.4664 estimate D2E/DX2 ! ! D6 D(13,1,4,8) 91.2053 estimate D2E/DX2 ! ! D7 D(2,1,13,12) 177.8947 estimate D2E/DX2 ! ! D8 D(2,1,13,14) -59.1812 estimate D2E/DX2 ! ! D9 D(2,1,13,15) 56.5736 estimate D2E/DX2 ! ! D10 D(3,1,13,12) -66.3351 estimate D2E/DX2 ! ! D11 D(3,1,13,14) 56.589 estimate D2E/DX2 ! ! D12 D(3,1,13,15) 172.3437 estimate D2E/DX2 ! ! D13 D(4,1,13,12) 55.007 estimate D2E/DX2 ! ! D14 D(4,1,13,14) 177.9311 estimate D2E/DX2 ! ! D15 D(4,1,13,15) -66.3141 estimate D2E/DX2 ! ! D16 D(1,4,5,6) 177.7785 estimate D2E/DX2 ! ! D17 D(1,4,5,7) -35.8291 estimate D2E/DX2 ! ! D18 D(1,4,5,9) 68.4559 estimate D2E/DX2 ! ! D19 D(8,4,5,6) 18.1124 estimate D2E/DX2 ! ! D20 D(8,4,5,7) 164.5048 estimate D2E/DX2 ! ! D21 D(8,4,5,9) -91.2102 estimate D2E/DX2 ! ! D22 D(4,5,9,10) -177.8506 estimate D2E/DX2 ! ! D23 D(4,5,9,11) 66.3891 estimate D2E/DX2 ! ! D24 D(4,5,9,12) -54.9536 estimate D2E/DX2 ! ! D25 D(6,5,9,10) 59.2432 estimate D2E/DX2 ! ! D26 D(6,5,9,11) -56.5171 estimate D2E/DX2 ! ! D27 D(6,5,9,12) -177.8598 estimate D2E/DX2 ! ! D28 D(7,5,9,10) -56.5176 estimate D2E/DX2 ! ! D29 D(7,5,9,11) -172.278 estimate D2E/DX2 ! ! D30 D(7,5,9,12) 66.3794 estimate D2E/DX2 ! ! D31 D(5,9,12,13) 68.4515 estimate D2E/DX2 ! ! D32 D(5,9,12,16) -91.1944 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 177.7555 estimate D2E/DX2 ! ! D34 D(10,9,12,16) 18.1095 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -35.8639 estimate D2E/DX2 ! ! D36 D(11,9,12,16) 164.4901 estimate D2E/DX2 ! ! D37 D(9,12,13,1) -68.4771 estimate D2E/DX2 ! ! D38 D(9,12,13,14) -177.8095 estimate D2E/DX2 ! ! D39 D(9,12,13,15) 35.78 estimate D2E/DX2 ! ! D40 D(16,12,13,1) 91.1703 estimate D2E/DX2 ! ! D41 D(16,12,13,14) -18.1622 estimate D2E/DX2 ! ! D42 D(16,12,13,15) -164.5727 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979664 -1.204000 0.257054 2 1 0 -1.305153 -2.122939 -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 1.204019 -0.256493 10 1 0 1.305111 2.122777 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 0.819264 -1.278928 -1.317700 16 1 0 1.803432 -0.004373 1.279981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074265 1.801579 0.000000 4 C 1.389305 2.130221 2.127175 0.000000 5 C 2.412353 3.378468 2.705496 1.389274 0.000000 6 H 3.378447 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 3.056141 1.075852 2.121384 9 C 3.146514 4.036286 3.448133 2.676364 2.019554 10 H 4.036210 4.999756 4.164799 3.479121 2.456230 11 H 3.448501 4.165362 4.023592 2.777219 2.392044 12 C 2.676500 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 3.479349 4.036466 15 H 2.391987 2.545291 3.107165 2.775751 3.446691 16 H 3.198610 4.041906 2.921298 3.573072 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 3.199171 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 2.776431 3.573338 1.389290 2.130139 13 C 4.035930 3.447661 3.198543 2.412287 3.378389 14 H 4.999948 4.165306 4.042049 3.378569 4.251706 15 H 4.163514 4.021973 2.920005 2.704968 3.756124 16 H 4.042309 2.920901 4.423143 2.121285 2.437475 11 12 13 14 15 11 H 0.000000 12 C 2.127150 0.000000 13 C 2.705403 1.389302 0.000000 14 H 3.756428 2.130398 1.076015 0.000000 15 H 2.555257 2.127106 1.074251 1.801512 0.000000 16 H 3.056278 1.075857 2.121222 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 -0.979664 -1.204000 0.257054 2 1 0 -1.305153 -2.122939 -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 1.204019 -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 0.819264 -1.278928 -1.317700 16 1 0 1.803432 -0.004373 1.279981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907452 4.0352891 2.4723213 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7768393866 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322230 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15033 Alpha occ. eigenvalues -- -11.15032 -1.10060 -1.03223 -0.95528 -0.87200 Alpha occ. eigenvalues -- -0.76461 -0.74767 -0.65471 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57217 -0.52890 -0.50790 -0.50761 -0.50297 Alpha occ. eigenvalues -- -0.47900 -0.33725 -0.28097 Alpha virt. eigenvalues -- 0.14407 0.20695 0.28003 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32778 0.33096 0.34112 0.37756 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38825 0.41868 0.53027 0.53980 Alpha virt. eigenvalues -- 0.57310 0.57349 0.88003 0.88850 0.89365 Alpha virt. eigenvalues -- 0.93605 0.97945 0.98259 1.06966 1.07135 Alpha virt. eigenvalues -- 1.07488 1.09165 1.12117 1.14704 1.20029 Alpha virt. eigenvalues -- 1.26127 1.28945 1.29567 1.31546 1.33175 Alpha virt. eigenvalues -- 1.34288 1.38373 1.40631 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45978 1.48860 1.61257 1.62749 1.67694 Alpha virt. eigenvalues -- 1.77714 1.95875 2.00088 2.28238 2.30852 Alpha virt. eigenvalues -- 2.75458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373364 0.387633 0.397078 0.438554 -0.112878 0.003386 2 H 0.387633 0.471724 -0.024068 -0.044473 0.003386 -0.000062 3 H 0.397078 -0.024068 0.474418 -0.049754 0.000553 -0.000042 4 C 0.438554 -0.044473 -0.049754 5.303972 0.438321 -0.044466 5 C -0.112878 0.003386 0.000553 0.438321 5.373514 0.387647 6 H 0.003386 -0.000062 -0.000042 -0.044466 0.387647 0.471707 7 H 0.000558 -0.000042 0.001858 -0.049754 0.397088 -0.024055 8 H -0.042407 -0.002379 0.002276 0.407691 -0.042369 -0.002378 9 C -0.018453 0.000187 0.000459 -0.055909 0.093399 -0.010589 10 H 0.000187 0.000000 -0.000011 0.001087 -0.010588 -0.000294 11 H 0.000460 -0.000011 -0.000005 -0.006385 -0.021029 -0.000565 12 C -0.055854 0.001085 -0.006390 -0.052749 -0.055940 0.001086 13 C 0.093174 -0.010566 -0.020966 -0.055904 -0.018456 0.000187 14 H -0.010544 -0.000294 -0.000562 0.001082 0.000187 0.000000 15 H -0.021031 -0.000562 0.000959 -0.006400 0.000463 -0.000011 16 H 0.000213 -0.000016 0.000399 0.000011 0.000221 -0.000016 7 8 9 10 11 12 1 C 0.000558 -0.042407 -0.018453 0.000187 0.000460 -0.055854 2 H -0.000042 -0.002379 0.000187 0.000000 -0.000011 0.001085 3 H 0.001858 0.002276 0.000459 -0.000011 -0.000005 -0.006390 4 C -0.049754 0.407691 -0.055909 0.001087 -0.006385 -0.052749 5 C 0.397088 -0.042369 0.093399 -0.010588 -0.021029 -0.055940 6 H -0.024055 -0.002378 -0.010589 -0.000294 -0.000565 0.001086 7 H 0.474448 0.002275 -0.021070 -0.000566 0.000961 -0.006397 8 H 0.002275 0.468782 0.000216 -0.000016 0.000398 0.000010 9 C -0.021070 0.000216 5.373568 0.387644 0.397079 0.438344 10 H -0.000566 -0.000016 0.387644 0.471739 -0.024068 -0.044475 11 H 0.000961 0.000398 0.397079 -0.024068 0.474423 -0.049739 12 C -0.006397 0.000010 0.438344 -0.044475 -0.049739 5.303880 13 C 0.000462 0.000218 -0.112889 0.003388 0.000548 0.438563 14 H -0.000011 -0.000016 0.003383 -0.000062 -0.000042 -0.044431 15 H -0.000005 0.000400 0.000557 -0.000042 0.001859 -0.049771 16 H 0.000399 0.000004 -0.042386 -0.002380 0.002276 0.407680 13 14 15 16 1 C 0.093174 -0.010544 -0.021031 0.000213 2 H -0.010566 -0.000294 -0.000562 -0.000016 3 H -0.020966 -0.000562 0.000959 0.000399 4 C -0.055904 0.001082 -0.006400 0.000011 5 C -0.018456 0.000187 0.000463 0.000221 6 H 0.000187 0.000000 -0.000011 -0.000016 7 H 0.000462 -0.000011 -0.000005 0.000399 8 H 0.000218 -0.000016 0.000400 0.000004 9 C -0.112889 0.003383 0.000557 -0.042386 10 H 0.003388 -0.000062 -0.000042 -0.002380 11 H 0.000548 -0.000042 0.001859 0.002276 12 C 0.438563 -0.044431 -0.049771 0.407680 13 C 5.373319 0.387646 0.397079 -0.042395 14 H 0.387646 0.471655 -0.024073 -0.002375 15 H 0.397079 -0.024073 0.474481 0.002277 16 H -0.042395 -0.002375 0.002277 0.468803 Mulliken charges: 1 1 C -0.433438 2 H 0.218458 3 H 0.223797 4 C -0.224923 5 C -0.433519 6 H 0.218465 7 H 0.223851 8 H 0.207296 9 C -0.433539 10 H 0.218458 11 H 0.223840 12 C -0.224903 13 C -0.433406 14 H 0.218456 15 H 0.223821 16 H 0.207286 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008817 4 C -0.017627 5 C 0.008797 9 C 0.008760 12 C -0.017617 13 C 0.008870 Electronic spatial extent (au): = 569.7812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0005 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3801 YY= -35.6410 ZZ= -36.8764 XY= 0.0200 XZ= 2.0223 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4143 YY= 3.3248 ZZ= 2.0895 XY= 0.0200 XZ= 2.0223 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0020 YYY= -0.0056 ZZZ= 0.0017 XYY= 0.0024 XXY= -0.0034 XXZ= -0.0006 XZZ= -0.0019 YZZ= 0.0014 YYZ= -0.0017 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5181 YYYY= -308.1909 ZZZZ= -86.5060 XXXY= 0.1328 XXXZ= 13.2119 YYYX= 0.0319 YYYZ= -0.0235 ZZZX= 2.6490 ZZZY= -0.0089 XXYY= -111.4569 XXZZ= -73.4425 YYZZ= -68.8306 XXYZ= -0.0147 YYXZ= 4.0253 ZZXY= 0.0127 N-N= 2.317768393866D+02 E-N=-1.001894729172D+03 KE= 2.312272484513D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092394 0.000086973 -0.000011119 2 1 -0.000027169 0.000004700 0.000015261 3 1 0.000072515 -0.000029506 -0.000025054 4 6 -0.000046100 -0.000147504 -0.000056182 5 6 0.000013101 0.000024034 0.000042340 6 1 -0.000010480 0.000006318 0.000013432 7 1 -0.000018796 0.000030004 -0.000013271 8 1 0.000000009 0.000036269 -0.000003093 9 6 -0.000010154 0.000022950 -0.000021456 10 1 0.000016162 0.000003648 -0.000009302 11 1 -0.000018642 0.000018257 0.000001505 12 6 0.000009215 -0.000135587 0.000057744 13 6 0.000093340 0.000076487 0.000000318 14 1 -0.000022166 0.000028523 0.000020100 15 1 0.000010006 -0.000029987 0.000002179 16 1 0.000031552 0.000004421 -0.000013402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147504 RMS 0.000045426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076944 RMS 0.000023459 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071747 RMS(Int)= 0.00014012 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980853 -1.204045 0.257373 2 1 0 -1.306611 -2.122936 -0.197910 3 1 0 -0.827606 -1.275882 1.318221 4 6 0 -1.412852 0.003150 -0.277585 5 6 0 -0.973951 1.208298 0.256373 6 1 0 -1.295293 2.128591 -0.199204 7 1 0 -0.819935 1.279778 1.317143 8 1 0 -1.804340 0.003645 -1.279680 9 6 0 0.979601 1.203970 -0.256418 10 1 0 1.304913 2.122776 0.199348 11 1 0 0.826483 1.276297 -1.317238 12 6 0 1.412894 -0.003174 0.277654 13 6 0 0.975229 -1.208313 -0.257328 14 1 0 1.297474 -2.128923 0.197033 15 1 0 0.820500 -1.278952 -1.318027 16 1 0 1.804011 -0.004273 1.279898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074265 1.801555 0.000000 4 C 1.389289 2.130229 2.127212 0.000000 5 C 2.412354 3.378484 2.705566 1.389290 0.000000 6 H 3.378431 4.251542 3.756560 2.130131 1.075988 7 H 2.705251 3.756421 2.555671 2.127083 1.074272 8 H 2.121127 2.437274 3.056189 1.075852 2.121367 9 C 3.147364 4.037139 3.448935 2.676985 2.019737 10 H 4.036810 5.000395 4.165380 3.479444 2.456164 11 H 3.449343 4.166266 4.024336 2.777842 2.392162 12 C 2.678158 3.480698 2.778922 2.879787 2.676779 13 C 2.022670 2.459036 2.395232 2.677870 3.146935 14 H 2.459637 2.633871 2.549648 3.480929 4.037318 15 H 2.394237 2.547856 3.109030 2.777440 3.447493 16 H 3.200076 4.043343 2.922990 3.574076 3.199220 6 7 8 9 10 6 H 0.000000 7 H 1.801598 0.000000 8 H 2.437612 3.056314 0.000000 9 C 2.456286 2.391688 3.199714 0.000000 10 H 2.630580 2.544620 4.042981 1.075991 0.000000 11 H 2.545258 3.106553 2.922719 1.074251 1.801515 12 C 3.479381 2.777054 3.574343 1.389306 2.130130 13 C 4.036531 3.448502 3.200008 2.412287 3.378373 14 H 5.000587 4.166210 4.043486 3.378585 4.251707 15 H 4.164096 4.022716 2.921696 2.705038 3.756174 16 H 4.042591 2.921518 4.423992 2.121267 2.437422 11 12 13 14 15 11 H 0.000000 12 C 2.127112 0.000000 13 C 2.705333 1.389287 0.000000 14 H 3.756378 2.130407 1.076015 0.000000 15 H 2.555257 2.127143 1.074251 1.801489 0.000000 16 H 3.056230 1.075857 2.121240 2.437892 3.056357 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 -0.980801 -1.204076 0.257373 2 1 0 -1.306519 -2.122980 -0.197910 3 1 0 -0.827551 -1.275906 1.318221 4 6 0 -1.412853 0.003101 -0.277585 5 6 0 -0.974003 1.208268 0.256373 6 1 0 -1.295386 2.128546 -0.199204 7 1 0 -0.819991 1.279754 1.317143 8 1 0 -1.804340 0.003579 -1.279680 9 6 0 0.979548 1.204025 -0.256418 10 1 0 1.304821 2.122845 0.199348 11 1 0 0.826428 1.276346 -1.317238 12 6 0 1.412894 -0.003100 0.277654 13 6 0 0.975282 -1.208259 -0.257328 14 1 0 1.297566 -2.128854 0.197033 15 1 0 0.820556 -1.278904 -1.318027 16 1 0 1.804012 -0.004182 1.279898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906618 4.0313758 2.4708764 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7338762972 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt_modred_hess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000015 -0.000022 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322069 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265630 0.000232177 -0.000096512 2 1 0.000032698 0.000003625 -0.000012985 3 1 0.000181233 -0.000013631 -0.000050228 4 6 0.000125178 -0.000442153 -0.000057676 5 6 0.000256760 0.000162853 0.000071593 6 1 -0.000028084 0.000007251 0.000028613 7 1 -0.000035035 0.000034145 -0.000005135 8 1 -0.000002294 0.000026228 -0.000002211 9 6 -0.000253278 0.000162878 -0.000050751 10 1 0.000033767 0.000004499 -0.000024473 11 1 -0.000002352 0.000022346 -0.000006613 12 6 -0.000163368 -0.000429482 0.000059317 13 6 0.000267229 0.000220847 0.000085490 14 1 -0.000081948 0.000027677 0.000048383 15 1 -0.000098797 -0.000013645 0.000027514 16 1 0.000033920 -0.000005615 -0.000014326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442153 RMS 0.000140465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275657 RMS 0.000065102 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071748 RMS(Int)= 0.00014010 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979778 -1.203951 0.256979 2 1 0 -1.304955 -2.122939 -0.198523 3 1 0 -0.826537 -1.275841 1.317825 4 6 0 -1.412853 0.003070 -0.277585 5 6 0 -0.975026 1.208398 0.256766 6 1 0 -1.296950 2.128595 -0.198593 7 1 0 -0.821004 1.279824 1.317538 8 1 0 -1.804340 0.003443 -1.279680 9 6 0 0.980677 1.204064 -0.256811 10 1 0 1.306570 2.122774 0.198737 11 1 0 0.827552 1.276339 -1.317634 12 6 0 1.412894 -0.003254 0.277654 13 6 0 0.974154 -1.208214 -0.256934 14 1 0 1.295818 -2.128919 0.197646 15 1 0 0.819432 -1.278906 -1.317631 16 1 0 1.804011 -0.004475 1.279899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074265 1.801602 0.000000 4 C 1.389321 2.130212 2.127137 0.000000 5 C 2.412353 3.378453 2.705427 1.389258 0.000000 6 H 3.378463 4.251541 3.756460 2.130149 1.075988 7 H 2.705390 3.756520 2.555671 2.127159 1.074272 8 H 2.121091 2.437168 3.056093 1.075852 2.121402 9 C 3.147364 4.036887 3.448975 2.678022 2.022017 10 H 4.037062 5.000395 4.165703 3.480702 2.458685 11 H 3.449302 4.165944 4.024336 2.778908 2.394293 12 C 2.677121 3.479441 2.777856 2.879787 2.677816 13 C 2.020389 2.456516 2.393101 2.676833 3.146936 14 H 2.457116 2.630780 2.546946 3.479672 4.037067 15 H 2.392106 2.545155 3.107226 2.776374 3.447533 16 H 3.199154 4.042188 2.921916 3.574077 3.200142 6 7 8 9 10 6 H 0.000000 7 H 1.801552 0.000000 8 H 2.437718 3.056410 0.000000 9 C 2.458806 2.393819 3.200636 0.000000 10 H 2.633670 2.547322 4.044137 1.075991 0.000000 11 H 2.547960 3.108356 2.923793 1.074251 1.801469 12 C 3.480639 2.778120 3.574343 1.389274 2.130148 13 C 4.036783 3.448462 3.199086 2.412288 3.378405 14 H 5.000587 4.165888 4.042331 3.378553 4.251706 15 H 4.164418 4.022716 2.920623 2.704899 3.756075 16 H 4.043746 2.922592 4.423992 2.121302 2.437529 11 12 13 14 15 11 H 0.000000 12 C 2.127187 0.000000 13 C 2.705472 1.389318 0.000000 14 H 3.756478 2.130389 1.076015 0.000000 15 H 2.555258 2.127068 1.074251 1.801536 0.000000 16 H 3.056326 1.075857 2.121204 2.437784 3.056261 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 -0.979724 -1.204007 0.256979 2 1 0 -1.304861 -2.123009 -0.198523 3 1 0 -0.826480 -1.275890 1.317825 4 6 0 -1.412853 0.002994 -0.277585 5 6 0 -0.975080 1.208342 0.256766 6 1 0 -1.297045 2.128525 -0.198593 7 1 0 -0.821061 1.279775 1.317538 8 1 0 -1.804340 0.003350 -1.279680 9 6 0 0.980623 1.204096 -0.256811 10 1 0 1.306475 2.122820 0.198737 11 1 0 0.827495 1.276363 -1.317634 12 6 0 1.412894 -0.003204 0.277654 13 6 0 0.974208 -1.208183 -0.256934 14 1 0 1.295913 -2.128873 0.197646 15 1 0 0.819489 -1.278882 -1.317631 16 1 0 1.804011 -0.004407 1.279899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906616 4.0313762 2.4708760 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7338643563 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt_modred_hess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322000 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150594 -0.000052967 0.000018199 2 1 -0.000044762 0.000003844 0.000030434 3 1 0.000056223 -0.000033569 -0.000016934 4 6 0.000126575 0.000146283 -0.000057910 5 6 -0.000160605 -0.000120294 -0.000042994 6 1 0.000049433 0.000007131 -0.000014859 7 1 0.000090145 0.000013645 -0.000038598 8 1 -0.000002319 0.000046311 -0.000002193 9 6 0.000162913 -0.000122124 0.000063978 10 1 -0.000043760 0.000004733 0.000018976 11 1 -0.000127558 0.000002390 0.000026740 12 6 -0.000162146 0.000158988 0.000059413 13 6 -0.000150241 -0.000062332 -0.000028905 14 1 -0.000004562 0.000027611 0.000004894 15 1 0.000026207 -0.000034092 -0.000005968 16 1 0.000033863 0.000014445 -0.000014273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162913 RMS 0.000076699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155083 RMS 0.000042066 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 -- first step. ITU= 0 Eigenvalues --- -0.05051 0.00812 0.01515 0.02042 0.02297 Eigenvalues --- 0.02377 0.03459 0.04454 0.05990 0.06170 Eigenvalues --- 0.06174 0.06547 0.07008 0.07079 0.07345 Eigenvalues --- 0.07733 0.07982 0.07989 0.08506 0.09147 Eigenvalues --- 0.09235 0.10817 0.11493 0.14734 0.14764 Eigenvalues --- 0.15111 0.16956 0.22075 0.36480 0.36483 Eigenvalues --- 0.36483 0.36484 0.36500 0.36500 0.36696 Eigenvalues --- 0.36697 0.36698 0.36702 0.43190 0.47115 Eigenvalues --- 0.47442 0.47538 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A18 1 0.60359 -0.59235 0.10653 0.10653 -0.10430 A12 R3 R13 R12 R5 1 -0.10421 0.10000 0.09999 -0.09911 -0.09909 RFO step: Lambda0=4.192771850D-08 Lambda=-4.24790120D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039621 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R2 2.03007 -0.00001 0.00000 -0.00003 -0.00003 2.03004 R3 2.62541 -0.00004 0.00000 0.00000 0.00000 2.62541 R4 3.81764 0.00005 0.00000 0.00040 0.00040 3.81804 R5 2.62535 0.00007 0.00000 0.00000 0.00000 2.62534 R6 2.03307 0.00000 0.00000 0.00001 0.00001 2.03307 R7 2.03332 0.00000 0.00000 0.00000 0.00000 2.03333 R8 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003 R9 3.81640 0.00004 0.00000 0.00160 0.00160 3.81801 R10 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R11 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R12 2.62538 0.00008 0.00000 0.00001 0.00001 2.62539 R13 2.62540 -0.00007 0.00000 -0.00005 -0.00005 2.62535 R14 2.03308 0.00000 0.00000 0.00000 0.00000 2.03307 R15 2.03337 -0.00002 0.00000 -0.00006 -0.00006 2.03331 R16 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 A1 1.98664 0.00000 0.00000 -0.00010 -0.00010 1.98654 A2 2.07711 -0.00002 0.00000 -0.00006 -0.00006 2.07706 A3 1.75488 0.00002 0.00000 0.00022 0.00022 1.75511 A4 2.07446 0.00003 0.00000 0.00029 0.00029 2.07475 A5 1.68418 -0.00007 0.00000 -0.00075 -0.00075 1.68343 A6 1.77725 0.00003 0.00000 0.00027 0.00027 1.77753 A7 2.10311 -0.00003 0.00000 -0.00004 -0.00004 2.10308 A8 2.06254 0.00004 0.00000 0.00028 0.00028 2.06282 A9 2.06303 -0.00002 0.00000 -0.00017 -0.00017 2.06286 A10 2.07703 -0.00001 0.00000 0.00005 0.00005 2.07708 A11 2.07441 0.00002 0.00000 0.00030 0.00030 2.07471 A12 1.77797 0.00000 0.00000 -0.00032 -0.00032 1.77765 A13 1.98663 -0.00002 0.00000 -0.00010 -0.00010 1.98653 A14 1.75530 0.00002 0.00000 0.00002 0.00002 1.75532 A15 1.68326 0.00000 0.00000 -0.00012 -0.00012 1.68313 A16 1.75516 0.00001 0.00000 0.00006 0.00006 1.75522 A17 1.68379 -0.00002 0.00000 -0.00048 -0.00048 1.68331 A18 1.77776 0.00001 0.00000 -0.00013 -0.00013 1.77763 A19 1.98651 -0.00001 0.00000 0.00000 0.00000 1.98651 A20 2.07700 -0.00001 0.00000 0.00005 0.00005 2.07706 A21 2.07446 0.00002 0.00000 0.00025 0.00025 2.07472 A22 2.10300 -0.00002 0.00000 0.00004 0.00004 2.10304 A23 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 A24 2.06272 0.00002 0.00000 0.00012 0.00012 2.06284 A25 1.77754 0.00001 0.00000 0.00006 0.00006 1.77760 A26 1.75556 0.00000 0.00000 -0.00019 -0.00019 1.75537 A27 1.68308 -0.00002 0.00000 0.00002 0.00002 1.68311 A28 2.07738 -0.00002 0.00000 -0.00023 -0.00023 2.07715 A29 2.07437 0.00002 0.00000 0.00029 0.00029 2.07466 A30 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 D1 -3.10206 -0.00001 0.00000 -0.00047 -0.00047 -3.10253 D2 -0.31526 -0.00002 0.00000 -0.00027 -0.00027 -0.31553 D3 0.62583 -0.00003 0.00000 -0.00067 -0.00067 0.62516 D4 -2.87056 -0.00004 0.00000 -0.00046 -0.00046 -2.87102 D5 -1.19496 0.00002 0.00000 -0.00005 -0.00005 -1.19501 D6 1.59183 0.00002 0.00000 0.00016 0.00016 1.59199 D7 3.10485 0.00001 0.00000 -0.00018 -0.00018 3.10467 D8 -1.03291 0.00000 0.00000 -0.00048 -0.00048 -1.03338 D9 0.98739 0.00000 0.00000 -0.00051 -0.00051 0.98689 D10 -1.15777 0.00000 0.00000 -0.00043 -0.00043 -1.15820 D11 0.98766 -0.00002 0.00000 -0.00073 -0.00073 0.98693 D12 3.00797 -0.00002 0.00000 -0.00077 -0.00077 3.00720 D13 0.96005 0.00002 0.00000 -0.00030 -0.00030 0.95976 D14 3.10548 0.00000 0.00000 -0.00060 -0.00060 3.10489 D15 -1.15740 0.00000 0.00000 -0.00063 -0.00063 -1.15803 D16 3.10282 0.00000 0.00000 -0.00005 -0.00005 3.10277 D17 -0.62534 -0.00001 0.00000 0.00037 0.00037 -0.62497 D18 1.19478 -0.00001 0.00000 0.00012 0.00012 1.19491 D19 0.31612 0.00000 0.00000 -0.00034 -0.00034 0.31578 D20 2.87115 -0.00002 0.00000 0.00007 0.00007 2.87122 D21 -1.59192 -0.00002 0.00000 -0.00017 -0.00017 -1.59209 D22 -3.10408 -0.00001 0.00000 -0.00037 -0.00037 -3.10445 D23 1.15871 0.00000 0.00000 -0.00026 -0.00026 1.15845 D24 -0.95912 -0.00002 0.00000 -0.00034 -0.00034 -0.95946 D25 1.03399 -0.00001 0.00000 -0.00031 -0.00031 1.03367 D26 -0.98641 0.00000 0.00000 -0.00020 -0.00020 -0.98661 D27 -3.10424 -0.00001 0.00000 -0.00028 -0.00028 -3.10452 D28 -0.98642 0.00001 0.00000 -0.00018 -0.00018 -0.98660 D29 -3.00682 0.00002 0.00000 -0.00006 -0.00006 -3.00688 D30 1.15854 0.00000 0.00000 -0.00015 -0.00015 1.15839 D31 1.19470 0.00000 0.00000 0.00017 0.00017 1.19488 D32 -1.59164 0.00000 0.00000 -0.00034 -0.00034 -1.59199 D33 3.10242 0.00001 0.00000 0.00018 0.00018 3.10260 D34 0.31607 0.00001 0.00000 -0.00034 -0.00034 0.31574 D35 -0.62594 0.00001 0.00000 0.00074 0.00074 -0.62521 D36 2.87089 0.00001 0.00000 0.00022 0.00022 2.87112 D37 -1.19515 0.00002 0.00000 0.00012 0.00012 -1.19503 D38 -3.10336 0.00002 0.00000 0.00041 0.00041 -3.10295 D39 0.62448 0.00002 0.00000 0.00029 0.00029 0.62477 D40 1.59122 0.00002 0.00000 0.00061 0.00061 1.59183 D41 -0.31699 0.00002 0.00000 0.00090 0.00090 -0.31609 D42 -2.87234 0.00002 0.00000 0.00078 0.00078 -2.87155 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001325 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-1.914263D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0202 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.3893 -DE/DX = 0.0001 ! ! R6 R(4,8) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,6) 1.076 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0743 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0196 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.3893 -DE/DX = -0.0001 ! ! R14 R(12,16) 1.0759 -DE/DX = 0.0 ! ! R15 R(13,14) 1.076 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8261 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0098 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.5474 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8579 -DE/DX = 0.0 ! ! A5 A(3,1,13) 96.4964 -DE/DX = -0.0001 ! ! A6 A(4,1,13) 101.8292 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.4995 -DE/DX = 0.0 ! ! A8 A(1,4,8) 118.1749 -DE/DX = 0.0 ! ! A9 A(5,4,8) 118.2028 -DE/DX = 0.0 ! ! A10 A(4,5,6) 119.0051 -DE/DX = 0.0 ! ! A11 A(4,5,7) 118.8549 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.8702 -DE/DX = 0.0 ! ! A13 A(6,5,7) 113.8255 -DE/DX = 0.0 ! ! A14 A(6,5,9) 100.5713 -DE/DX = 0.0 ! ! A15 A(7,5,9) 96.4434 -DE/DX = 0.0 ! ! A16 A(5,9,10) 100.5631 -DE/DX = 0.0 ! ! A17 A(5,9,11) 96.4743 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.8581 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8189 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0035 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8578 -DE/DX = 0.0 ! ! A22 A(9,12,13) 120.4931 -DE/DX = 0.0 ! ! A23 A(9,12,16) 118.192 -DE/DX = 0.0 ! ! A24 A(13,12,16) 118.1851 -DE/DX = 0.0 ! ! A25 A(1,13,12) 101.8453 -DE/DX = 0.0 ! ! A26 A(1,13,14) 100.5861 -DE/DX = 0.0 ! ! A27 A(1,13,15) 96.4336 -DE/DX = 0.0 ! ! A28 A(12,13,14) 119.0248 -DE/DX = 0.0 ! ! A29 A(12,13,15) 118.8527 -DE/DX = 0.0 ! ! A30 A(14,13,15) 113.819 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7348 -DE/DX = 0.0 ! ! D2 D(2,1,4,8) -18.0632 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.8575 -DE/DX = 0.0 ! ! D4 D(3,1,4,8) -164.4709 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -68.4664 -DE/DX = 0.0 ! ! D6 D(13,1,4,8) 91.2053 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 177.8947 -DE/DX = 0.0 ! ! D8 D(2,1,13,14) -59.1812 -DE/DX = 0.0 ! ! D9 D(2,1,13,15) 56.5736 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -66.3351 -DE/DX = 0.0 ! ! D11 D(3,1,13,14) 56.589 -DE/DX = 0.0 ! ! D12 D(3,1,13,15) 172.3437 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 55.007 -DE/DX = 0.0 ! ! D14 D(4,1,13,14) 177.9311 -DE/DX = 0.0 ! ! D15 D(4,1,13,15) -66.3141 -DE/DX = 0.0 ! ! D16 D(1,4,5,6) 177.7785 -DE/DX = 0.0 ! ! D17 D(1,4,5,7) -35.8291 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 68.4559 -DE/DX = 0.0 ! ! D19 D(8,4,5,6) 18.1124 -DE/DX = 0.0 ! ! D20 D(8,4,5,7) 164.5048 -DE/DX = 0.0 ! ! D21 D(8,4,5,9) -91.2102 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) -177.8506 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) 66.3891 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) -54.9536 -DE/DX = 0.0 ! ! D25 D(6,5,9,10) 59.2432 -DE/DX = 0.0 ! ! D26 D(6,5,9,11) -56.5171 -DE/DX = 0.0 ! ! D27 D(6,5,9,12) -177.8598 -DE/DX = 0.0 ! ! D28 D(7,5,9,10) -56.5176 -DE/DX = 0.0 ! ! D29 D(7,5,9,11) -172.278 -DE/DX = 0.0 ! ! D30 D(7,5,9,12) 66.3794 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) 68.4515 -DE/DX = 0.0 ! ! D32 D(5,9,12,16) -91.1944 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.7555 -DE/DX = 0.0 ! ! D34 D(10,9,12,16) 18.1095 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -35.8639 -DE/DX = 0.0 ! ! D36 D(11,9,12,16) 164.4901 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) -68.4771 -DE/DX = 0.0 ! ! D38 D(9,12,13,14) -177.8095 -DE/DX = 0.0 ! ! D39 D(9,12,13,15) 35.78 -DE/DX = 0.0 ! ! D40 D(16,12,13,1) 91.1703 -DE/DX = 0.0 ! ! D41 D(16,12,13,14) -18.1622 -DE/DX = 0.0 ! ! D42 D(16,12,13,15) -164.5727 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979778 -1.203951 0.256979 2 1 0 -1.304955 -2.122939 -0.198523 3 1 0 -0.826537 -1.275841 1.317825 4 6 0 -1.412853 0.003070 -0.277585 5 6 0 -0.975026 1.208398 0.256766 6 1 0 -1.296950 2.128595 -0.198593 7 1 0 -0.821004 1.279824 1.317538 8 1 0 -1.804340 0.003443 -1.279680 9 6 0 0.980677 1.204064 -0.256811 10 1 0 1.306570 2.122774 0.198737 11 1 0 0.827552 1.276339 -1.317634 12 6 0 1.412894 -0.003254 0.277654 13 6 0 0.974154 -1.208214 -0.256934 14 1 0 1.295818 -2.128919 0.197646 15 1 0 0.819432 -1.278906 -1.317631 16 1 0 1.804011 -0.004475 1.279899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074265 1.801602 0.000000 4 C 1.389321 2.130212 2.127137 0.000000 5 C 2.412353 3.378453 2.705427 1.389258 0.000000 6 H 3.378463 4.251541 3.756460 2.130149 1.075988 7 H 2.705390 3.756520 2.555671 2.127159 1.074272 8 H 2.121091 2.437168 3.056093 1.075852 2.121402 9 C 3.147364 4.036887 3.448975 2.678022 2.022017 10 H 4.037062 5.000395 4.165703 3.480702 2.458685 11 H 3.449302 4.165944 4.024336 2.778908 2.394293 12 C 2.677121 3.479441 2.777856 2.879787 2.677816 13 C 2.020389 2.456516 2.393101 2.676833 3.146936 14 H 2.457116 2.630780 2.546946 3.479672 4.037067 15 H 2.392106 2.545155 3.107226 2.776374 3.447533 16 H 3.199154 4.042188 2.921916 3.574077 3.200142 6 7 8 9 10 6 H 0.000000 7 H 1.801552 0.000000 8 H 2.437718 3.056410 0.000000 9 C 2.458806 2.393819 3.200636 0.000000 10 H 2.633670 2.547322 4.044137 1.075991 0.000000 11 H 2.547960 3.108356 2.923793 1.074251 1.801469 12 C 3.480639 2.778120 3.574343 1.389274 2.130148 13 C 4.036783 3.448462 3.199086 2.412288 3.378405 14 H 5.000587 4.165888 4.042331 3.378553 4.251706 15 H 4.164418 4.022716 2.920623 2.704899 3.756075 16 H 4.043746 2.922592 4.423992 2.121302 2.437529 11 12 13 14 15 11 H 0.000000 12 C 2.127187 0.000000 13 C 2.705472 1.389318 0.000000 14 H 3.756478 2.130389 1.076015 0.000000 15 H 2.555258 2.127068 1.074251 1.801536 0.000000 16 H 3.056326 1.075857 2.121204 2.437784 3.056261 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 -0.979724 -1.204007 0.256979 2 1 0 -1.304861 -2.123009 -0.198523 3 1 0 -0.826480 -1.275890 1.317825 4 6 0 -1.412853 0.002994 -0.277585 5 6 0 -0.975080 1.208342 0.256766 6 1 0 -1.297045 2.128525 -0.198593 7 1 0 -0.821061 1.279775 1.317538 8 1 0 -1.804340 0.003350 -1.279680 9 6 0 0.980623 1.204096 -0.256811 10 1 0 1.306475 2.122820 0.198737 11 1 0 0.827495 1.276363 -1.317634 12 6 0 1.412894 -0.003204 0.277654 13 6 0 0.974208 -1.208183 -0.256934 14 1 0 1.295913 -2.128873 0.197646 15 1 0 0.819489 -1.278882 -1.317631 16 1 0 1.804011 -0.004407 1.279899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906616 4.0313762 2.4708760 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15038 Alpha occ. eigenvalues -- -11.15036 -1.10046 -1.03229 -0.95512 -0.87207 Alpha occ. eigenvalues -- -0.76454 -0.74765 -0.65468 -0.63085 -0.60675 Alpha occ. eigenvalues -- -0.57218 -0.52887 -0.50788 -0.50753 -0.50301 Alpha occ. eigenvalues -- -0.47899 -0.33702 -0.28114 Alpha virt. eigenvalues -- 0.14419 0.20658 0.28005 0.28799 0.30978 Alpha virt. eigenvalues -- 0.32777 0.33094 0.34094 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38457 0.38822 0.41866 0.53026 0.53979 Alpha virt. eigenvalues -- 0.57307 0.57352 0.87995 0.88838 0.89356 Alpha virt. eigenvalues -- 0.93605 0.97949 0.98263 1.06973 1.07129 Alpha virt. eigenvalues -- 1.07485 1.09171 1.12118 1.14687 1.20021 Alpha virt. eigenvalues -- 1.26119 1.28946 1.29570 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34288 1.38373 1.40624 1.41945 1.43377 Alpha virt. eigenvalues -- 1.45964 1.48859 1.61251 1.62723 1.67674 Alpha virt. eigenvalues -- 1.77687 1.95794 2.00044 2.28230 2.30761 Alpha virt. eigenvalues -- 2.75381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373161 0.387636 0.397046 0.438118 -0.112848 0.003386 2 H 0.387636 0.471778 -0.024059 -0.044476 0.003386 -0.000062 3 H 0.397046 -0.024059 0.474433 -0.049759 0.000551 -0.000042 4 C 0.438118 -0.044476 -0.049759 5.303571 0.438756 -0.044492 5 C -0.112848 0.003386 0.000551 0.438756 5.372271 0.387642 6 H 0.003386 -0.000062 -0.000042 -0.044492 0.387642 0.471780 7 H 0.000549 -0.000042 0.001859 -0.049786 0.397069 -0.024091 8 H -0.042422 -0.002378 0.002277 0.407672 -0.042343 -0.002379 9 C -0.018450 0.000187 0.000458 -0.055573 0.093155 -0.010484 10 H 0.000186 0.000000 -0.000011 0.001075 -0.010483 -0.000288 11 H 0.000457 -0.000011 -0.000005 -0.006349 -0.020851 -0.000557 12 C -0.055758 0.001083 -0.006364 -0.052539 -0.055603 0.001074 13 C 0.093709 -0.010605 -0.020954 -0.055808 -0.018454 0.000187 14 H -0.010583 -0.000291 -0.000561 0.001081 0.000187 0.000000 15 H -0.021020 -0.000562 0.000959 -0.006374 0.000462 -0.000011 16 H 0.000212 -0.000016 0.000399 0.000010 0.000219 -0.000016 7 8 9 10 11 12 1 C 0.000549 -0.042422 -0.018450 0.000186 0.000457 -0.055758 2 H -0.000042 -0.002378 0.000187 0.000000 -0.000011 0.001083 3 H 0.001859 0.002277 0.000458 -0.000011 -0.000005 -0.006364 4 C -0.049786 0.407672 -0.055573 0.001075 -0.006349 -0.052539 5 C 0.397069 -0.042343 0.093155 -0.010483 -0.020851 -0.055603 6 H -0.024091 -0.002379 -0.010484 -0.000288 -0.000557 0.001074 7 H 0.474452 0.002275 -0.020892 -0.000557 0.000950 -0.006361 8 H 0.002275 0.468779 0.000214 -0.000016 0.000394 0.000009 9 C -0.020892 0.000214 5.372326 0.387640 0.397060 0.438779 10 H -0.000557 -0.000016 0.387640 0.471812 -0.024103 -0.044501 11 H 0.000950 0.000394 0.397060 -0.024103 0.474427 -0.049771 12 C -0.006361 0.000009 0.438779 -0.044501 -0.049771 5.303479 13 C 0.000459 0.000217 -0.112860 0.003388 0.000539 0.438127 14 H -0.000011 -0.000016 0.003383 -0.000062 -0.000042 -0.044434 15 H -0.000005 0.000399 0.000555 -0.000042 0.001860 -0.049775 16 H 0.000396 0.000004 -0.042361 -0.002382 0.002276 0.407662 13 14 15 16 1 C 0.093709 -0.010583 -0.021020 0.000212 2 H -0.010605 -0.000291 -0.000562 -0.000016 3 H -0.020954 -0.000561 0.000959 0.000399 4 C -0.055808 0.001081 -0.006374 0.000010 5 C -0.018454 0.000187 0.000462 0.000219 6 H 0.000187 0.000000 -0.000011 -0.000016 7 H 0.000459 -0.000011 -0.000005 0.000396 8 H 0.000217 -0.000016 0.000399 0.000004 9 C -0.112860 0.003383 0.000555 -0.042361 10 H 0.003388 -0.000062 -0.000042 -0.002382 11 H 0.000539 -0.000042 0.001860 0.002276 12 C 0.438127 -0.044434 -0.049775 0.407662 13 C 5.373116 0.387649 0.397048 -0.042410 14 H 0.387649 0.471709 -0.024064 -0.002374 15 H 0.397048 -0.024064 0.474496 0.002278 16 H -0.042410 -0.002374 0.002278 0.468800 Mulliken charges: 1 1 C -0.433381 2 H 0.218433 3 H 0.223774 4 C -0.225126 5 C -0.433117 6 H 0.218353 7 H 0.223736 8 H 0.207315 9 C -0.433136 10 H 0.218346 11 H 0.223725 12 C -0.225106 13 C -0.433349 14 H 0.218430 15 H 0.223797 16 H 0.207305 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008826 4 C -0.017811 5 C 0.008972 9 C 0.008935 12 C -0.017801 13 C 0.008878 Electronic spatial extent (au): = 570.0224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0008 Z= -0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3726 YY= -35.6436 ZZ= -36.8754 XY= 0.0196 XZ= 2.0207 YZ= -0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4087 YY= 3.3203 ZZ= 2.0884 XY= 0.0196 XZ= 2.0207 YZ= -0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= -0.0024 ZZZ= 0.0017 XYY= 0.0023 XXY= 0.0055 XXZ= -0.0006 XZZ= -0.0019 YZZ= 0.0021 YYZ= -0.0017 XYZ= -0.0052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8692 YYYY= -308.2070 ZZZZ= -86.5086 XXXY= 0.1302 XXXZ= 13.2489 YYYX= 0.0310 YYYZ= -0.0230 ZZZX= 2.6672 ZZZY= -0.0088 XXYY= -111.5004 XXZZ= -73.4933 YYZZ= -68.8314 XXYZ= -0.0145 YYXZ= 4.0278 ZZXY= 0.0126 N-N= 2.317338643563D+02 E-N=-1.001807490482D+03 KE= 2.312252889374D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RHF|3-21G|C6H10|JCW311|11-Mar-2014| 0||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity||Optimisati on_chairTS_Frozen coorindates_Hessian||0,1|C,-0.9797776388,-1.20395113 02,0.2569793246|H,-1.304955306,-2.1229385488,-0.1985225585|H,-0.826537 3937,-1.2758406188,1.3178253803|C,-1.4128527786,0.0030695661,-0.277584 84|C,-0.9750261072,1.2083975541,0.2567662855|H,-1.2969495072,2.1285953 669,-0.1985926018|H,-0.8210039698,1.2798241825,1.3175379381|H,-1.80434 03084,0.0034428864,-1.2796804926|C,0.9806765001,1.2040643172,-0.256811 127|H,1.3065695489,2.12277368,0.1987367813|H,0.8275523153,1.2763388105 ,-1.3176337844|C,1.4128936544,-0.003254495,0.2776539333|C,0.9741538952 ,-1.2082144912,-0.2569341926|H,1.2958175796,-2.128919035,0.1976458146| H,0.8194315468,-1.2789058882,-1.3176313423|H,1.8040109993,-0.004475186 6,1.2798985414||Version=EM64W-G09RevD.01|State=1-A|HF=-231.619322|RMSD =9.936e-009|RMSF=7.670e-005|Dipole=-0.0000877,-0.0003338,-0.0000464|Qu adrupole=-4.0212476,2.4685543,1.5526933,0.0148487,1.5023543,-0.0029272 |PG=C01 [X(C6H10)]||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 12:52:45 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt_modred_hess.chk" ----------------------------------------------- Optimisation_chairTS_Frozen coorindates_Hessian ----------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9797776388,-1.2039511302,0.2569793246 H,0,-1.304955306,-2.1229385488,-0.1985225585 H,0,-0.8265373937,-1.2758406188,1.3178253803 C,0,-1.4128527786,0.0030695661,-0.27758484 C,0,-0.9750261072,1.2083975541,0.2567662855 H,0,-1.2969495072,2.1285953669,-0.1985926018 H,0,-0.8210039698,1.2798241825,1.3175379381 H,0,-1.8043403084,0.0034428864,-1.2796804926 C,0,0.9806765001,1.2040643172,-0.256811127 H,0,1.3065695489,2.12277368,0.1987367813 H,0,0.8275523153,1.2763388105,-1.3176337844 C,0,1.4128936544,-0.003254495,0.2776539333 C,0,0.9741538952,-1.2082144912,-0.2569341926 H,0,1.2958175796,-2.128919035,0.1976458146 H,0,0.8194315468,-1.2789058882,-1.3176313423 H,0,1.8040109993,-0.0044751866,1.2798985414 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 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) 2.0204 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) 2.022 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) 113.8284 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0076 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 100.5322 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.853 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 96.4935 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 101.8545 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.4995 calculate D2E/DX2 analytically ! ! A8 A(1,4,8) 118.172 calculate D2E/DX2 analytically ! ! A9 A(5,4,8) 118.2058 calculate D2E/DX2 analytically ! ! A10 A(4,5,6) 119.0073 calculate D2E/DX2 analytically ! ! A11 A(4,5,7) 118.8597 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 101.8449 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 113.8232 calculate D2E/DX2 analytically ! ! A14 A(6,5,9) 100.5865 calculate D2E/DX2 analytically ! ! A15 A(7,5,9) 96.4463 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 100.5783 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 96.4772 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 101.8328 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8166 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0056 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8627 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 120.4931 calculate D2E/DX2 analytically ! ! A23 A(9,12,16) 118.1949 calculate D2E/DX2 analytically ! ! A24 A(13,12,16) 118.1822 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 101.8706 calculate D2E/DX2 analytically ! ! A26 A(1,13,14) 100.5709 calculate D2E/DX2 analytically ! ! A27 A(1,13,15) 96.4308 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 119.0227 calculate D2E/DX2 analytically ! ! A29 A(12,13,15) 118.8479 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 113.8213 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7421 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,8) -18.0698 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 35.8581 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,8) -164.4696 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -68.4764 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,8) 91.1959 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) 177.8942 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,14) -59.1806 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,15) 56.5724 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) -66.3373 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,14) 56.5879 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,15) 172.3409 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) 55.0054 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,14) 177.9306 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,15) -66.3164 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,6) 177.7712 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,7) -35.8284 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) 68.446 calculate D2E/DX2 analytically ! ! D19 D(8,4,5,6) 18.1057 calculate D2E/DX2 analytically ! ! D20 D(8,4,5,7) 164.506 calculate D2E/DX2 analytically ! ! D21 D(8,4,5,9) -91.2196 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,10) -177.8512 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,11) 66.3868 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,12) -54.9553 calculate D2E/DX2 analytically ! ! D25 D(6,5,9,10) 59.2437 calculate D2E/DX2 analytically ! ! D26 D(6,5,9,11) -56.5182 calculate D2E/DX2 analytically ! ! D27 D(6,5,9,12) -177.8603 calculate D2E/DX2 analytically ! ! D28 D(7,5,9,10) -56.5188 calculate D2E/DX2 analytically ! ! D29 D(7,5,9,11) -172.2808 calculate D2E/DX2 analytically ! ! D30 D(7,5,9,12) 66.3771 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) 68.4416 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,16) -91.2038 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 177.7483 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,16) 18.1029 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -35.8633 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,16) 164.4913 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) -68.487 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,14) -177.8168 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,15) 35.7806 calculate D2E/DX2 analytically ! ! D40 D(16,12,13,1) 91.1609 calculate D2E/DX2 analytically ! ! D41 D(16,12,13,14) -18.1688 calculate D2E/DX2 analytically ! ! D42 D(16,12,13,15) -164.5715 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979778 -1.203951 0.256979 2 1 0 -1.304955 -2.122939 -0.198523 3 1 0 -0.826537 -1.275841 1.317825 4 6 0 -1.412853 0.003070 -0.277585 5 6 0 -0.975026 1.208398 0.256766 6 1 0 -1.296950 2.128595 -0.198593 7 1 0 -0.821004 1.279824 1.317538 8 1 0 -1.804340 0.003443 -1.279680 9 6 0 0.980677 1.204064 -0.256811 10 1 0 1.306570 2.122774 0.198737 11 1 0 0.827552 1.276339 -1.317634 12 6 0 1.412894 -0.003254 0.277654 13 6 0 0.974154 -1.208214 -0.256934 14 1 0 1.295818 -2.128919 0.197646 15 1 0 0.819432 -1.278906 -1.317631 16 1 0 1.804011 -0.004475 1.279899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074265 1.801602 0.000000 4 C 1.389321 2.130212 2.127137 0.000000 5 C 2.412353 3.378453 2.705427 1.389258 0.000000 6 H 3.378463 4.251541 3.756460 2.130149 1.075988 7 H 2.705390 3.756520 2.555671 2.127159 1.074272 8 H 2.121091 2.437168 3.056093 1.075852 2.121402 9 C 3.147364 4.036887 3.448975 2.678022 2.022017 10 H 4.037062 5.000395 4.165703 3.480702 2.458685 11 H 3.449302 4.165944 4.024336 2.778908 2.394293 12 C 2.677121 3.479441 2.777856 2.879787 2.677816 13 C 2.020389 2.456516 2.393101 2.676833 3.146936 14 H 2.457116 2.630780 2.546946 3.479672 4.037067 15 H 2.392106 2.545155 3.107226 2.776374 3.447533 16 H 3.199154 4.042188 2.921916 3.574077 3.200142 6 7 8 9 10 6 H 0.000000 7 H 1.801552 0.000000 8 H 2.437718 3.056410 0.000000 9 C 2.458806 2.393819 3.200636 0.000000 10 H 2.633670 2.547322 4.044137 1.075991 0.000000 11 H 2.547960 3.108356 2.923793 1.074251 1.801469 12 C 3.480639 2.778120 3.574343 1.389274 2.130148 13 C 4.036783 3.448462 3.199086 2.412288 3.378405 14 H 5.000587 4.165888 4.042331 3.378553 4.251706 15 H 4.164418 4.022716 2.920623 2.704899 3.756075 16 H 4.043746 2.922592 4.423992 2.121302 2.437529 11 12 13 14 15 11 H 0.000000 12 C 2.127187 0.000000 13 C 2.705472 1.389318 0.000000 14 H 3.756478 2.130389 1.076015 0.000000 15 H 2.555258 2.127068 1.074251 1.801536 0.000000 16 H 3.056326 1.075857 2.121204 2.437784 3.056261 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 -0.979724 -1.204007 0.256979 2 1 0 -1.304861 -2.123009 -0.198523 3 1 0 -0.826480 -1.275890 1.317825 4 6 0 -1.412853 0.002994 -0.277585 5 6 0 -0.975080 1.208342 0.256766 6 1 0 -1.297045 2.128525 -0.198593 7 1 0 -0.821061 1.279775 1.317538 8 1 0 -1.804340 0.003350 -1.279680 9 6 0 0.980623 1.204096 -0.256811 10 1 0 1.306475 2.122820 0.198737 11 1 0 0.827495 1.276363 -1.317634 12 6 0 1.412894 -0.003204 0.277654 13 6 0 0.974208 -1.208183 -0.256934 14 1 0 1.295913 -2.128873 0.197646 15 1 0 0.819489 -1.278882 -1.317631 16 1 0 1.804011 -0.004407 1.279899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906616 4.0313762 2.4708760 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7338643563 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt_modred_hess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322000 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.17D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.79D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-08 7.11D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.36D-09 2.27D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.20D-10 4.08D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.39D-12 5.64D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.41D-13 1.44D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 1.41D-14 3.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.90D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15038 Alpha occ. eigenvalues -- -11.15036 -1.10046 -1.03229 -0.95512 -0.87207 Alpha occ. eigenvalues -- -0.76454 -0.74765 -0.65468 -0.63085 -0.60675 Alpha occ. eigenvalues -- -0.57218 -0.52887 -0.50788 -0.50753 -0.50301 Alpha occ. eigenvalues -- -0.47899 -0.33702 -0.28114 Alpha virt. eigenvalues -- 0.14419 0.20658 0.28005 0.28799 0.30978 Alpha virt. eigenvalues -- 0.32777 0.33094 0.34094 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38457 0.38822 0.41866 0.53026 0.53979 Alpha virt. eigenvalues -- 0.57307 0.57352 0.87995 0.88838 0.89356 Alpha virt. eigenvalues -- 0.93605 0.97949 0.98263 1.06973 1.07129 Alpha virt. eigenvalues -- 1.07485 1.09171 1.12118 1.14687 1.20021 Alpha virt. eigenvalues -- 1.26119 1.28946 1.29570 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34288 1.38373 1.40624 1.41945 1.43377 Alpha virt. eigenvalues -- 1.45964 1.48859 1.61251 1.62723 1.67674 Alpha virt. eigenvalues -- 1.77687 1.95794 2.00044 2.28230 2.30761 Alpha virt. eigenvalues -- 2.75381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373161 0.387636 0.397046 0.438118 -0.112848 0.003386 2 H 0.387636 0.471778 -0.024059 -0.044476 0.003386 -0.000062 3 H 0.397046 -0.024059 0.474433 -0.049759 0.000551 -0.000042 4 C 0.438118 -0.044476 -0.049759 5.303571 0.438756 -0.044492 5 C -0.112848 0.003386 0.000551 0.438756 5.372271 0.387642 6 H 0.003386 -0.000062 -0.000042 -0.044492 0.387642 0.471780 7 H 0.000549 -0.000042 0.001859 -0.049786 0.397069 -0.024091 8 H -0.042422 -0.002378 0.002277 0.407672 -0.042343 -0.002379 9 C -0.018450 0.000187 0.000458 -0.055573 0.093155 -0.010484 10 H 0.000186 0.000000 -0.000011 0.001075 -0.010483 -0.000288 11 H 0.000457 -0.000011 -0.000005 -0.006349 -0.020851 -0.000557 12 C -0.055758 0.001083 -0.006364 -0.052539 -0.055603 0.001074 13 C 0.093709 -0.010605 -0.020954 -0.055808 -0.018454 0.000187 14 H -0.010583 -0.000291 -0.000561 0.001081 0.000187 0.000000 15 H -0.021020 -0.000562 0.000959 -0.006374 0.000462 -0.000011 16 H 0.000212 -0.000016 0.000399 0.000010 0.000219 -0.000016 7 8 9 10 11 12 1 C 0.000549 -0.042422 -0.018450 0.000186 0.000457 -0.055758 2 H -0.000042 -0.002378 0.000187 0.000000 -0.000011 0.001083 3 H 0.001859 0.002277 0.000458 -0.000011 -0.000005 -0.006364 4 C -0.049786 0.407672 -0.055573 0.001075 -0.006349 -0.052539 5 C 0.397069 -0.042343 0.093155 -0.010483 -0.020851 -0.055603 6 H -0.024091 -0.002379 -0.010484 -0.000288 -0.000557 0.001074 7 H 0.474452 0.002275 -0.020892 -0.000557 0.000950 -0.006361 8 H 0.002275 0.468779 0.000214 -0.000016 0.000394 0.000009 9 C -0.020892 0.000214 5.372326 0.387640 0.397060 0.438779 10 H -0.000557 -0.000016 0.387640 0.471812 -0.024103 -0.044501 11 H 0.000950 0.000394 0.397060 -0.024103 0.474427 -0.049771 12 C -0.006361 0.000009 0.438779 -0.044501 -0.049771 5.303479 13 C 0.000459 0.000217 -0.112860 0.003388 0.000539 0.438127 14 H -0.000011 -0.000016 0.003383 -0.000062 -0.000042 -0.044434 15 H -0.000005 0.000399 0.000555 -0.000042 0.001860 -0.049775 16 H 0.000396 0.000004 -0.042361 -0.002382 0.002276 0.407662 13 14 15 16 1 C 0.093709 -0.010583 -0.021020 0.000212 2 H -0.010605 -0.000291 -0.000562 -0.000016 3 H -0.020954 -0.000561 0.000959 0.000399 4 C -0.055808 0.001081 -0.006374 0.000010 5 C -0.018454 0.000187 0.000462 0.000219 6 H 0.000187 0.000000 -0.000011 -0.000016 7 H 0.000459 -0.000011 -0.000005 0.000396 8 H 0.000217 -0.000016 0.000399 0.000004 9 C -0.112860 0.003383 0.000555 -0.042361 10 H 0.003388 -0.000062 -0.000042 -0.002382 11 H 0.000539 -0.000042 0.001860 0.002276 12 C 0.438127 -0.044434 -0.049775 0.407662 13 C 5.373116 0.387649 0.397048 -0.042410 14 H 0.387649 0.471709 -0.024064 -0.002374 15 H 0.397048 -0.024064 0.474496 0.002278 16 H -0.042410 -0.002374 0.002278 0.468800 Mulliken charges: 1 1 C -0.433381 2 H 0.218433 3 H 0.223774 4 C -0.225126 5 C -0.433117 6 H 0.218353 7 H 0.223736 8 H 0.207315 9 C -0.433136 10 H 0.218346 11 H 0.223725 12 C -0.225106 13 C -0.433349 14 H 0.218430 15 H 0.223797 16 H 0.207305 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008826 4 C -0.017811 5 C 0.008972 9 C 0.008935 12 C -0.017801 13 C 0.008878 APT charges: 1 1 C 0.084229 2 H 0.017911 3 H -0.009751 4 C -0.212401 5 C 0.084298 6 H 0.018012 7 H -0.009731 8 H 0.027438 9 C 0.084251 10 H 0.017998 11 H -0.009739 12 C -0.212413 13 C 0.084226 14 H 0.017970 15 H -0.009759 16 H 0.027460 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092389 4 C -0.184962 5 C 0.092578 9 C 0.092510 12 C -0.184953 13 C 0.092438 Electronic spatial extent (au): = 570.0224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0008 Z= -0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3726 YY= -35.6436 ZZ= -36.8754 XY= 0.0196 XZ= 2.0207 YZ= -0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4087 YY= 3.3203 ZZ= 2.0884 XY= 0.0196 XZ= 2.0207 YZ= -0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= -0.0024 ZZZ= 0.0017 XYY= 0.0023 XXY= 0.0055 XXZ= -0.0006 XZZ= -0.0019 YZZ= 0.0021 YYZ= -0.0017 XYZ= -0.0052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8692 YYYY= -308.2070 ZZZZ= -86.5086 XXXY= 0.1302 XXXZ= 13.2489 YYYX= 0.0310 YYYZ= -0.0230 ZZZX= 2.6672 ZZZY= -0.0088 XXYY= -111.5004 XXZZ= -73.4933 YYZZ= -68.8314 XXYZ= -0.0145 YYXZ= 4.0278 ZZXY= 0.0126 N-N= 2.317338643563D+02 E-N=-1.001807490748D+03 KE= 2.312252890125D+02 Exact polarizability: 64.176 0.020 70.950 5.787 -0.014 49.778 Approx polarizability: 63.878 0.017 69.207 7.386 -0.017 45.888 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.7196 -0.0005 -0.0004 0.0004 2.6042 7.8751 Low frequencies --- 8.8196 209.6202 395.4147 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0409061 2.5592066 0.4522638 Diagonal vibrational hyperpolarizability: -0.0219193 -0.1247112 -0.0101197 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.7196 209.6202 395.4147 Red. masses -- 9.8923 2.2191 6.7627 Frc consts -- 3.8972 0.0575 0.6230 IR Inten -- 5.8446 1.5759 0.0001 Raman Activ -- 0.0022 0.0000 16.9753 Depolar (P) -- 0.3199 0.7349 0.3827 Depolar (U) -- 0.4847 0.8472 0.5536 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.24 0.01 -0.02 3 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 -0.06 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 7 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.25 0.00 -0.03 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 11 1 -0.20 -0.04 0.05 0.16 0.20 0.15 -0.16 0.01 0.01 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 6 -0.43 -0.06 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.24 0.01 0.02 15 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.15 -0.02 0.01 16 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 4 5 6 A A A Frequencies -- 419.0323 422.0840 497.1287 Red. masses -- 4.3729 1.9986 1.8040 Frc consts -- 0.4524 0.2098 0.2627 IR Inten -- 0.0037 6.3611 0.0000 Raman Activ -- 17.2288 0.0070 3.8793 Depolar (P) -- 0.7500 0.7445 0.5424 Depolar (U) -- 0.8571 0.8535 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 3 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.03 -0.36 -0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 6 -0.20 0.17 0.04 0.04 0.06 -0.06 0.00 0.09 -0.06 6 1 -0.16 0.14 -0.04 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 7 1 -0.26 0.22 0.05 0.18 0.24 -0.09 -0.02 0.36 -0.08 8 1 0.01 0.11 -0.01 -0.37 0.00 0.25 -0.10 0.00 0.15 9 6 -0.20 -0.17 0.04 0.04 -0.06 -0.06 0.00 0.09 0.06 10 1 -0.16 -0.14 -0.04 -0.02 0.02 -0.16 0.05 -0.04 0.28 11 1 -0.26 -0.22 0.05 0.18 -0.24 -0.09 0.02 0.36 0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 6 0.19 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.03 0.28 15 1 0.25 -0.24 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.01 -0.11 -0.01 -0.37 0.00 0.25 0.10 0.00 -0.15 7 8 9 A A A Frequencies -- 527.8874 574.4370 876.0214 Red. masses -- 1.5778 2.6363 1.6019 Frc consts -- 0.2591 0.5125 0.7243 IR Inten -- 1.2905 0.0000 171.2208 Raman Activ -- 0.0000 36.1920 0.0109 Depolar (P) -- 0.6876 0.7495 0.7180 Depolar (U) -- 0.8149 0.8568 0.8358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 0.35 -0.03 -0.10 3 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 -0.13 -0.03 0.03 4 6 0.10 0.00 0.05 0.22 0.00 0.02 -0.14 0.00 0.01 5 6 -0.05 0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 6 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 0.35 0.03 -0.11 7 1 -0.19 0.27 0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 8 1 0.36 0.00 -0.06 0.58 0.00 -0.13 0.31 0.00 -0.17 9 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 0.04 0.03 0.01 10 1 0.00 0.03 -0.24 0.06 -0.01 0.02 0.37 -0.03 -0.12 11 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 -0.15 -0.04 0.03 12 6 0.10 0.00 0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 14 1 0.00 -0.03 -0.24 0.06 0.01 0.02 0.37 0.03 -0.12 15 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 16 1 0.36 0.00 -0.06 -0.58 0.00 0.13 0.34 0.00 -0.18 10 11 12 A A A Frequencies -- 876.6026 904.8691 909.3772 Red. masses -- 1.3913 1.1816 1.1446 Frc consts -- 0.6299 0.5700 0.5577 IR Inten -- 0.1878 30.2175 0.0280 Raman Activ -- 9.7484 0.0008 0.7410 Depolar (P) -- 0.7222 0.5249 0.7500 Depolar (U) -- 0.8387 0.6884 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 1 -0.32 -0.02 0.16 -0.42 0.02 0.16 0.22 0.10 -0.26 3 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 4 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.01 0.00 5 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 6 1 -0.32 0.02 0.16 0.41 0.02 -0.16 -0.21 0.11 0.26 7 1 0.14 -0.06 -0.04 0.19 0.02 -0.05 0.28 -0.20 -0.07 8 1 -0.42 0.00 0.17 0.00 0.11 0.00 0.00 -0.06 0.00 9 6 0.01 0.03 0.02 -0.02 -0.04 0.01 -0.02 -0.02 -0.04 10 1 0.30 0.02 -0.15 -0.42 0.02 0.17 -0.20 -0.11 0.25 11 1 -0.13 -0.06 0.04 -0.17 0.03 0.05 0.29 0.19 -0.07 12 6 -0.10 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 6 0.01 -0.03 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 14 1 0.29 -0.02 -0.15 0.42 0.02 -0.17 0.20 -0.11 -0.25 15 1 -0.13 0.06 0.04 0.17 0.03 -0.05 -0.29 0.20 0.08 16 1 0.40 0.00 -0.15 0.00 0.11 0.00 0.00 0.06 0.00 13 14 15 A A A Frequencies -- 1018.9133 1087.1435 1097.0882 Red. masses -- 1.2971 1.9468 1.2733 Frc consts -- 0.7934 1.3556 0.9030 IR Inten -- 3.5197 0.0004 38.5824 Raman Activ -- 0.0003 36.3533 0.0005 Depolar (P) -- 0.3843 0.1279 0.3390 Depolar (U) -- 0.5552 0.2268 0.5064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 0.11 0.14 -0.20 3 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 -0.24 -0.08 0.05 4 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 0.01 -0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 6 1 -0.02 0.15 0.22 -0.14 0.22 0.28 0.12 -0.14 -0.20 7 1 0.24 -0.29 -0.10 -0.03 -0.09 0.01 -0.25 0.08 0.05 8 1 0.00 -0.20 0.00 0.33 0.00 -0.18 -0.42 0.00 0.16 9 6 0.00 0.01 0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 0.02 0.15 -0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 11 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 -0.25 -0.07 0.05 12 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 14 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.20 15 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 -0.24 0.08 0.05 16 1 0.00 -0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 16 17 18 A A A Frequencies -- 1107.3434 1135.3446 1137.0279 Red. masses -- 1.0526 1.7014 1.0263 Frc consts -- 0.7604 1.2921 0.7817 IR Inten -- 0.0012 4.3350 2.7670 Raman Activ -- 3.5530 0.0001 0.0003 Depolar (P) -- 0.7500 0.6768 0.2057 Depolar (U) -- 0.8571 0.8072 0.3413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 1 0.26 -0.16 0.10 -0.32 0.27 -0.10 -0.23 0.12 -0.05 3 1 -0.23 0.25 0.02 0.05 -0.03 -0.04 0.35 -0.18 -0.07 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.02 0.01 0.01 6 1 -0.26 -0.16 -0.10 -0.30 -0.26 -0.09 0.24 0.13 0.06 7 1 0.22 0.25 -0.02 0.03 0.01 -0.04 -0.36 -0.18 0.08 8 1 0.00 0.26 0.00 0.32 -0.01 -0.06 -0.01 -0.16 0.00 9 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 -0.25 0.16 -0.10 -0.32 0.27 -0.10 -0.23 0.12 -0.05 11 1 0.22 -0.25 -0.02 0.05 -0.03 -0.04 0.35 -0.18 -0.07 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.02 0.01 0.01 14 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.13 0.06 15 1 -0.23 -0.25 0.02 0.03 0.01 -0.04 -0.35 -0.18 0.08 16 1 0.00 -0.26 0.00 0.32 -0.01 -0.06 -0.01 -0.16 0.00 19 20 21 A A A Frequencies -- 1164.8475 1221.7271 1247.0530 Red. masses -- 1.2572 1.1710 1.2332 Frc consts -- 1.0051 1.0298 1.1299 IR Inten -- 0.0001 0.0002 0.0019 Raman Activ -- 20.9726 12.5382 7.7273 Depolar (P) -- 0.6648 0.0857 0.7500 Depolar (U) -- 0.7986 0.1578 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.06 0.01 0.02 2 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 0.34 -0.07 -0.09 3 1 0.16 0.00 -0.01 0.44 0.02 -0.12 0.32 -0.05 -0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.02 -0.02 6 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.35 -0.06 0.09 7 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.34 -0.05 0.05 8 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.02 -0.02 10 1 -0.40 0.20 0.00 0.03 -0.02 0.01 -0.35 0.07 0.09 11 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.34 0.05 0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.06 -0.01 0.02 14 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 15 1 -0.16 0.00 0.01 -0.43 0.03 0.12 0.33 0.04 -0.05 16 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1266.8102 1367.8029 1391.6296 Red. masses -- 1.3426 1.4601 1.8728 Frc consts -- 1.2695 1.6095 2.1369 IR Inten -- 6.1195 2.9650 0.0000 Raman Activ -- 0.0032 0.0002 23.8654 Depolar (P) -- 0.7489 0.1275 0.2106 Depolar (U) -- 0.8564 0.2261 0.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.24 -0.03 0.14 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 6 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 7 1 -0.39 -0.07 0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 11 1 -0.39 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.24 0.03 0.14 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 15 1 -0.41 -0.08 0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 25 26 27 A A A Frequencies -- 1411.8233 1414.4252 1575.1621 Red. masses -- 1.3664 1.9614 1.4006 Frc consts -- 1.6046 2.3120 2.0475 IR Inten -- 0.0013 1.1733 4.9286 Raman Activ -- 26.1082 0.0299 0.0001 Depolar (P) -- 0.7500 0.7500 0.2151 Depolar (U) -- 0.8571 0.8571 0.3541 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 2 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 3 1 0.07 -0.19 0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.07 0.02 -0.01 0.02 6 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 7 1 -0.08 -0.21 -0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 8 1 0.00 0.62 0.00 0.03 -0.02 0.17 0.00 -0.50 0.00 9 6 -0.03 0.05 -0.05 -0.04 0.02 -0.07 -0.02 -0.01 -0.02 10 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 11 1 -0.08 0.21 -0.04 -0.11 0.37 -0.04 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 6 0.03 0.05 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 14 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 15 1 0.07 0.19 0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 16 1 0.00 -0.62 0.00 0.03 0.02 0.17 0.00 -0.50 0.00 28 29 30 A A A Frequencies -- 1605.9099 1677.6578 1679.4258 Red. masses -- 1.2443 1.4317 1.2230 Frc consts -- 1.8906 2.3742 2.0324 IR Inten -- 0.0000 0.1967 11.5256 Raman Activ -- 18.3352 0.0027 0.0046 Depolar (P) -- 0.7500 0.7413 0.7465 Depolar (U) -- 0.8571 0.8514 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 2 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 3 1 0.08 0.26 0.02 0.11 0.35 0.03 -0.07 -0.33 -0.05 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 5 6 0.00 0.00 -0.02 0.01 -0.07 -0.02 -0.01 -0.06 -0.03 6 1 0.07 0.19 0.29 -0.01 0.08 0.28 0.07 0.15 0.33 7 1 -0.08 0.26 -0.02 -0.10 0.33 -0.03 -0.07 0.33 -0.05 8 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 9 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 10 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.31 11 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.32 -0.04 12 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 14 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 15 1 0.08 -0.26 0.01 -0.11 0.34 -0.03 -0.07 0.32 -0.04 16 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 31 32 33 A A A Frequencies -- 1680.6696 1731.8840 3299.1199 Red. masses -- 1.2185 2.5146 1.0604 Frc consts -- 2.0279 4.4439 6.8000 IR Inten -- 0.0031 0.0000 18.7733 Raman Activ -- 18.7273 3.3528 0.7372 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 0.02 -0.11 0.03 0.01 0.03 -0.01 2 1 -0.06 0.15 -0.32 -0.03 0.02 -0.22 -0.12 -0.36 -0.18 3 1 0.07 0.31 0.05 0.04 0.32 0.06 0.05 -0.01 0.29 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 5 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 6 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.09 0.28 -0.14 7 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 0.04 0.01 0.22 8 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 0.26 9 6 -0.01 0.06 -0.04 -0.02 0.11 -0.03 0.00 0.03 -0.01 10 1 0.06 -0.15 0.34 0.03 -0.02 0.22 -0.09 -0.28 -0.14 11 1 -0.08 -0.33 -0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.21 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 13 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.01 -0.03 -0.01 14 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 -0.12 0.36 -0.19 15 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.05 0.01 0.29 16 1 0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 0.26 34 35 36 A A A Frequencies -- 3299.5898 3303.9198 3305.9297 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7922 6.8388 6.8068 IR Inten -- 0.2850 0.0202 42.0897 Raman Activ -- 47.8850 149.3446 0.0593 Depolar (P) -- 0.7499 0.2670 0.3297 Depolar (U) -- 0.8571 0.4215 0.4959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 2 1 -0.09 -0.28 -0.15 0.11 0.30 0.16 -0.11 -0.30 -0.16 3 1 0.05 -0.01 0.29 -0.04 0.01 -0.24 0.05 -0.02 0.33 4 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 5 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 6 1 0.12 -0.36 0.19 0.10 -0.29 0.15 0.11 -0.31 0.16 7 1 -0.06 -0.01 -0.35 -0.04 -0.01 -0.22 -0.06 -0.02 -0.34 8 1 -0.01 0.00 -0.03 -0.14 0.00 -0.36 0.00 0.00 -0.01 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 10 1 0.12 0.35 0.19 -0.10 -0.29 -0.15 -0.11 -0.32 -0.17 11 1 -0.06 0.01 -0.35 0.04 -0.01 0.22 0.06 -0.02 0.34 12 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 13 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 14 1 -0.09 0.28 -0.15 -0.10 0.30 -0.15 0.11 -0.30 0.16 15 1 0.05 0.01 0.29 0.04 0.01 0.23 -0.05 -0.01 -0.33 16 1 -0.01 0.00 -0.03 0.14 0.00 0.36 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 3316.8050 3319.3778 3372.4048 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0505 7.0349 7.4689 IR Inten -- 26.5773 0.0003 6.2747 Raman Activ -- 0.0016 319.6916 0.0038 Depolar (P) -- 0.5089 0.1420 0.6863 Depolar (U) -- 0.6745 0.2486 0.8140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 -0.02 -0.07 -0.04 0.04 0.12 0.06 0.10 0.29 0.14 3 1 0.04 -0.01 0.21 -0.04 0.01 -0.26 0.06 -0.03 0.36 4 6 0.02 0.00 0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 6 0.00 -0.01 -0.02 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 -0.02 0.07 -0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 7 1 0.04 0.01 0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 8 1 -0.23 0.00 -0.58 0.21 0.00 0.52 0.00 0.00 0.00 9 6 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 -0.02 -0.07 -0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 11 1 0.04 -0.01 0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 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 -0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 -0.02 0.07 -0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 15 1 0.04 0.01 0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 16 1 -0.23 0.00 -0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3378.0440 3378.3765 3382.9104 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4935 7.4884 7.4991 IR Inten -- 0.0004 0.0014 43.3193 Raman Activ -- 124.7369 93.5954 0.0039 Depolar (P) -- 0.6435 0.7486 0.7323 Depolar (U) -- 0.7831 0.8562 0.8455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.05 0.01 0.02 0.04 2 1 0.09 0.25 0.12 0.10 0.31 0.15 -0.09 -0.27 -0.13 3 1 0.05 -0.03 0.31 0.06 -0.03 0.41 -0.06 0.03 -0.36 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 0.10 -0.31 0.15 -0.08 0.25 -0.12 -0.09 0.27 -0.13 7 1 0.06 0.03 0.38 -0.05 -0.02 -0.33 -0.06 -0.03 -0.36 8 1 0.06 0.00 0.16 0.01 0.00 0.02 -0.06 0.00 -0.16 9 6 0.01 0.02 0.04 0.01 0.02 0.05 0.01 0.02 0.04 10 1 -0.09 -0.26 -0.12 -0.10 -0.30 -0.15 -0.09 -0.27 -0.13 11 1 -0.05 0.03 -0.31 -0.06 0.03 -0.40 -0.06 0.03 -0.37 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 -0.10 0.31 -0.15 0.08 -0.25 0.12 -0.09 0.27 -0.13 15 1 -0.06 -0.03 -0.38 0.05 0.02 0.34 -0.06 -0.03 -0.36 16 1 -0.06 0.00 -0.16 -0.01 0.00 -0.01 -0.06 0.00 -0.16 ------------------- - 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 -- 393.13314 447.67373 730.40541 X 0.99990 0.00142 0.01396 Y -0.00142 1.00000 -0.00002 Z -0.01396 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19348 0.11858 Rotational constants (GHZ): 4.59066 4.03138 2.47088 1 imaginary frequencies ignored. Zero-point vibrational energy 400681.1 (Joules/Mol) 95.76507 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.60 568.91 602.89 607.28 715.26 (Kelvin) 759.51 826.49 1260.40 1261.23 1301.90 1308.39 1465.99 1564.16 1578.46 1593.22 1633.51 1635.93 1675.95 1757.79 1794.23 1822.66 1967.96 2002.24 2031.30 2035.04 2266.30 2310.54 2413.77 2416.32 2418.11 2491.79 4746.69 4747.37 4753.60 4756.49 4772.14 4775.84 4852.13 4860.25 4860.72 4867.25 Zero-point correction= 0.152611 (Hartree/Particle) Thermal correction to Energy= 0.157972 Thermal correction to Enthalpy= 0.158916 Thermal correction to Gibbs Free Energy= 0.124104 Sum of electronic and zero-point Energies= -231.466711 Sum of electronic and thermal Energies= -231.461350 Sum of electronic and thermal Enthalpies= -231.460406 Sum of electronic and thermal Free Energies= -231.495218 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.129 20.853 73.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.351 14.892 7.783 Vibration 1 0.642 1.826 2.047 Vibration 2 0.762 1.480 0.980 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.087 0.496 Q Log10(Q) Ln(Q) Total Bot 0.824214D-57 -57.083960 -131.440676 Total V=0 0.129491D+14 13.112240 30.192048 Vib (Bot) 0.219717D-69 -69.658137 -160.393787 Vib (Bot) 1 0.947649D+00 -0.023352 -0.053771 Vib (Bot) 2 0.452266D+00 -0.344606 -0.793485 Vib (Bot) 3 0.419345D+00 -0.377428 -0.869061 Vib (Bot) 4 0.415342D+00 -0.381594 -0.878652 Vib (Bot) 5 0.331446D+00 -0.479587 -1.104289 Vib (Bot) 6 0.303556D+00 -0.517761 -1.192189 Vib (Bot) 7 0.266749D+00 -0.573898 -1.321448 Vib (V=0) 0.345194D+01 0.538063 1.238937 Vib (V=0) 1 0.157147D+01 0.196305 0.452009 Vib (V=0) 2 0.117420D+01 0.069742 0.160586 Vib (V=0) 3 0.115257D+01 0.061668 0.141996 Vib (V=0) 4 0.115001D+01 0.060701 0.139768 Vib (V=0) 5 0.109988D+01 0.041346 0.095202 Vib (V=0) 6 0.108493D+01 0.035403 0.081518 Vib (V=0) 7 0.106671D+01 0.028044 0.064575 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128345D+06 5.108379 11.762477 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150603 -0.000052979 0.000018201 2 1 -0.000044761 0.000003847 0.000030433 3 1 0.000056220 -0.000033567 -0.000016936 4 6 0.000126576 0.000146285 -0.000057903 5 6 -0.000160599 -0.000120287 -0.000042991 6 1 0.000049432 0.000007128 -0.000014859 7 1 0.000090146 0.000013643 -0.000038599 8 1 -0.000002321 0.000046312 -0.000002199 9 6 0.000162911 -0.000122117 0.000063976 10 1 -0.000043760 0.000004730 0.000018976 11 1 -0.000127560 0.000002388 0.000026741 12 6 -0.000162150 0.000158990 0.000059409 13 6 -0.000150246 -0.000062344 -0.000028907 14 1 -0.000004564 0.000027615 0.000004894 15 1 0.000026209 -0.000034090 -0.000005965 16 1 0.000033864 0.000014446 -0.000014270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162911 RMS 0.000076700 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000155089 RMS 0.000042066 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01088 0.01454 0.01663 Eigenvalues --- 0.02071 0.02900 0.03076 0.04506 0.04658 Eigenvalues --- 0.04986 0.05228 0.06162 0.06297 0.06408 Eigenvalues --- 0.06666 0.06712 0.06842 0.07152 0.08308 Eigenvalues --- 0.08362 0.08702 0.10388 0.12704 0.13928 Eigenvalues --- 0.16248 0.17248 0.18081 0.36645 0.38832 Eigenvalues --- 0.38927 0.39057 0.39131 0.39254 0.39259 Eigenvalues --- 0.39637 0.39714 0.39819 0.39821 0.47158 Eigenvalues --- 0.51463 0.54397 Eigenvectors required to have negative eigenvalues: R9 R4 R3 R13 R12 1 0.55213 -0.55157 0.14747 0.14746 -0.14744 R5 D38 D1 D16 D33 1 -0.14742 -0.11291 -0.11277 -0.11245 -0.11241 Angle between quadratic step and forces= 62.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070034 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03007 -0.00001 0.00000 -0.00005 -0.00005 2.03002 R3 2.62544 0.00010 0.00000 -0.00010 -0.00010 2.62534 R4 3.81798 -0.00016 0.00000 0.00007 0.00007 3.81806 R5 2.62532 -0.00014 0.00000 0.00002 0.00002 2.62534 R6 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R8 2.03008 -0.00002 0.00000 -0.00006 -0.00006 2.03002 R9 3.82106 -0.00013 0.00000 -0.00300 -0.00300 3.81806 R10 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R11 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R12 2.62535 -0.00013 0.00000 -0.00001 -0.00001 2.62534 R13 2.62543 0.00007 0.00000 -0.00009 -0.00009 2.62534 R14 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03306 R15 2.03337 -0.00002 0.00000 -0.00004 -0.00004 2.03333 R16 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 A1 1.98668 -0.00001 0.00000 -0.00017 -0.00017 1.98651 A2 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A3 1.75462 0.00003 0.00000 0.00067 0.00067 1.75528 A4 2.07438 0.00002 0.00000 0.00037 0.00037 2.07474 A5 1.68413 -0.00003 0.00000 -0.00097 -0.00097 1.68316 A6 1.77770 -0.00001 0.00000 -0.00007 -0.00007 1.77762 A7 2.10311 0.00000 0.00000 0.00003 0.00003 2.10314 A8 2.06249 0.00004 0.00000 0.00034 0.00034 2.06283 A9 2.06308 -0.00003 0.00000 -0.00025 -0.00025 2.06283 A10 2.07707 0.00001 0.00000 0.00001 0.00001 2.07708 A11 2.07449 0.00003 0.00000 0.00025 0.00025 2.07474 A12 1.77753 0.00001 0.00000 0.00009 0.00009 1.77762 A13 1.98659 0.00000 0.00000 -0.00008 -0.00008 1.98651 A14 1.75557 -0.00002 0.00000 -0.00028 -0.00028 1.75528 A15 1.68331 -0.00008 0.00000 -0.00015 -0.00015 1.68316 A16 1.75542 -0.00002 0.00000 -0.00014 -0.00014 1.75528 A17 1.68384 -0.00009 0.00000 -0.00069 -0.00069 1.68316 A18 1.77732 0.00002 0.00000 0.00031 0.00031 1.77762 A19 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A20 2.07704 0.00001 0.00000 0.00004 0.00004 2.07708 A21 2.07455 0.00004 0.00000 0.00020 0.00020 2.07474 A22 2.10300 0.00001 0.00000 0.00014 0.00014 2.10314 A23 2.06289 -0.00002 0.00000 -0.00006 -0.00006 2.06283 A24 2.06267 0.00002 0.00000 0.00016 0.00016 2.06283 A25 1.77798 -0.00003 0.00000 -0.00035 -0.00035 1.77762 A26 1.75529 0.00000 0.00000 -0.00001 -0.00001 1.75528 A27 1.68303 0.00003 0.00000 0.00013 0.00013 1.68316 A28 2.07734 0.00000 0.00000 -0.00026 -0.00026 2.07707 A29 2.07429 0.00001 0.00000 0.00046 0.00046 2.07474 A30 1.98656 -0.00001 0.00000 -0.00004 -0.00004 1.98651 D1 -3.10218 -0.00004 0.00000 -0.00050 -0.00050 -3.10268 D2 -0.31538 -0.00003 0.00000 -0.00019 -0.00019 -0.31557 D3 0.62584 -0.00005 0.00000 -0.00081 -0.00081 0.62503 D4 -2.87054 -0.00003 0.00000 -0.00050 -0.00050 -2.87103 D5 -1.19514 -0.00002 0.00000 0.00026 0.00026 -1.19487 D6 1.59167 0.00000 0.00000 0.00057 0.00057 1.59224 D7 3.10484 0.00000 0.00000 -0.00030 -0.00030 3.10453 D8 -1.03290 -0.00001 0.00000 -0.00072 -0.00072 -1.03362 D9 0.98737 -0.00001 0.00000 -0.00073 -0.00073 0.98664 D10 -1.15780 -0.00002 0.00000 -0.00059 -0.00059 -1.15839 D11 0.98764 -0.00002 0.00000 -0.00100 -0.00100 0.98664 D12 3.00792 -0.00002 0.00000 -0.00102 -0.00102 3.00690 D13 0.96002 -0.00001 0.00000 -0.00053 -0.00053 0.95950 D14 3.10547 -0.00001 0.00000 -0.00094 -0.00094 3.10453 D15 -1.15744 -0.00001 0.00000 -0.00096 -0.00096 -1.15839 D16 3.10269 -0.00003 0.00000 -0.00001 -0.00001 3.10268 D17 -0.62532 0.00006 0.00000 0.00029 0.00029 -0.62503 D18 1.19461 -0.00001 0.00000 0.00027 0.00027 1.19487 D19 0.31600 -0.00006 0.00000 -0.00044 -0.00044 0.31556 D20 2.87117 0.00003 0.00000 -0.00014 -0.00014 2.87104 D21 -1.59208 -0.00004 0.00000 -0.00016 -0.00016 -1.59224 D22 -3.10409 -0.00001 0.00000 -0.00045 -0.00045 -3.10453 D23 1.15867 0.00001 0.00000 -0.00028 -0.00028 1.15839 D24 -0.95915 -0.00001 0.00000 -0.00035 -0.00035 -0.95950 D25 1.03400 -0.00002 0.00000 -0.00038 -0.00038 1.03362 D26 -0.98643 0.00000 0.00000 -0.00021 -0.00021 -0.98664 D27 -3.10425 -0.00001 0.00000 -0.00029 -0.00029 -3.10453 D28 -0.98644 0.00000 0.00000 -0.00020 -0.00020 -0.98664 D29 -3.00687 0.00002 0.00000 -0.00003 -0.00003 -3.00690 D30 1.15850 0.00001 0.00000 -0.00011 -0.00011 1.15839 D31 1.19453 0.00000 0.00000 0.00034 0.00034 1.19487 D32 -1.59181 -0.00003 0.00000 -0.00044 -0.00044 -1.59224 D33 3.10229 -0.00002 0.00000 0.00039 0.00039 3.10268 D34 0.31595 -0.00005 0.00000 -0.00039 -0.00039 0.31556 D35 -0.62593 0.00009 0.00000 0.00090 0.00090 -0.62503 D36 2.87091 0.00006 0.00000 0.00012 0.00012 2.87104 D37 -1.19532 -0.00002 0.00000 0.00045 0.00045 -1.19487 D38 -3.10349 -0.00001 0.00000 0.00081 0.00081 -3.10268 D39 0.62449 0.00000 0.00000 0.00055 0.00055 0.62504 D40 1.59106 0.00000 0.00000 0.00119 0.00119 1.59225 D41 -0.31711 0.00002 0.00000 0.00154 0.00154 -0.31556 D42 -2.87231 0.00002 0.00000 0.00128 0.00128 -2.87103 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003274 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-4.786021D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RHF|3-21G|C6H10|JCW311|11-Mar-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Op timisation_chairTS_Frozen coorindates_Hessian||0,1|C,-0.9797776388,-1. 2039511302,0.2569793246|H,-1.304955306,-2.1229385488,-0.1985225585|H,- 0.8265373937,-1.2758406188,1.3178253803|C,-1.4128527786,0.0030695661,- 0.27758484|C,-0.9750261072,1.2083975541,0.2567662855|H,-1.2969495072,2 .1285953669,-0.1985926018|H,-0.8210039698,1.2798241825,1.3175379381|H, -1.8043403084,0.0034428864,-1.2796804926|C,0.9806765001,1.2040643172,- 0.256811127|H,1.3065695489,2.12277368,0.1987367813|H,0.8275523153,1.27 63388105,-1.3176337844|C,1.4128936544,-0.003254495,0.2776539333|C,0.97 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 12:52:54 2014.