Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16764. 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 08-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\Tutorial Part 2\freezin g coord. additional\chairTS method2(d) Berny.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=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=1,11=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=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ chairTS method2(d) Berny ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.26531 1.41478 0. H -1.26382 1.81534 0.00001 C 0.26532 0.97486 1.20619 H 1.32458 0.81119 1.2781 H -0.18722 1.3025 2.12577 C 0.26531 0.97486 -1.2062 H -0.18725 1.3025 -2.12576 H 1.32457 0.81121 -1.27812 C 0.26531 -1.41478 0. H 1.26382 -1.81534 0.00001 C -0.26531 -0.97486 -1.2062 H -1.32457 -0.81121 -1.27812 H 0.18725 -1.3025 -2.12576 C -0.26532 -0.97486 1.20619 H 0.18722 -1.3025 2.12577 H -1.32458 -0.81119 1.2781 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. The following ModRedundant input section has been read: B 3 14 D B 6 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3892 estimate D2E/DX2 ! ! R3 R(1,6) 1.3892 estimate D2E/DX2 ! ! R4 R(3,4) 1.0742 estimate D2E/DX2 ! ! R5 R(3,5) 1.076 estimate D2E/DX2 ! ! R6 R(3,14) 2.0206 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.076 estimate D2E/DX2 ! ! R8 R(6,8) 1.0742 estimate D2E/DX2 ! ! R9 R(6,11) 2.0206 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0759 estimate D2E/DX2 ! ! R11 R(9,11) 1.3892 estimate D2E/DX2 ! ! R12 R(9,14) 1.3892 estimate D2E/DX2 ! ! R13 R(11,12) 1.0742 estimate D2E/DX2 ! ! R14 R(11,13) 1.076 estimate D2E/DX2 ! ! R15 R(14,15) 1.076 estimate D2E/DX2 ! ! R16 R(14,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1897 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1897 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.509 estimate D2E/DX2 ! ! A4 A(1,3,4) 118.8811 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.0091 estimate D2E/DX2 ! ! A6 A(1,3,14) 101.8436 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.8225 estimate D2E/DX2 ! ! A8 A(4,3,14) 96.4273 estimate D2E/DX2 ! ! A9 A(5,3,14) 100.566 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.0089 estimate D2E/DX2 ! ! A11 A(1,6,8) 118.8812 estimate D2E/DX2 ! ! A12 A(1,6,11) 101.8439 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8224 estimate D2E/DX2 ! ! A14 A(7,6,11) 100.5656 estimate D2E/DX2 ! ! A15 A(8,6,11) 96.4275 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1897 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1897 estimate D2E/DX2 ! ! A18 A(11,9,14) 120.509 estimate D2E/DX2 ! ! A19 A(6,11,9) 101.8439 estimate D2E/DX2 ! ! A20 A(6,11,12) 96.4275 estimate D2E/DX2 ! ! A21 A(6,11,13) 100.5656 estimate D2E/DX2 ! ! A22 A(9,11,12) 118.8812 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.0089 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.8224 estimate D2E/DX2 ! ! A25 A(3,14,9) 101.8436 estimate D2E/DX2 ! ! A26 A(3,14,15) 100.566 estimate D2E/DX2 ! ! A27 A(3,14,16) 96.4273 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.0091 estimate D2E/DX2 ! ! A29 A(9,14,16) 118.8811 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.8225 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -164.5085 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -18.0673 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 91.233 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 35.7876 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -177.7712 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -68.4709 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 18.0663 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 164.5074 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -91.2337 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 177.7702 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -35.7887 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 68.4703 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 54.9727 estimate D2E/DX2 ! ! D14 D(1,3,14,15) 177.8717 estimate D2E/DX2 ! ! D15 D(1,3,14,16) -66.376 estimate D2E/DX2 ! ! D16 D(4,3,14,9) -66.376 estimate D2E/DX2 ! ! D17 D(4,3,14,15) 56.523 estimate D2E/DX2 ! ! D18 D(4,3,14,16) 172.2754 estimate D2E/DX2 ! ! D19 D(5,3,14,9) 177.8717 estimate D2E/DX2 ! ! D20 D(5,3,14,15) -59.2293 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 56.523 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -54.9712 estimate D2E/DX2 ! ! D23 D(1,6,11,12) 66.3777 estimate D2E/DX2 ! ! D24 D(1,6,11,13) -177.87 estimate D2E/DX2 ! ! D25 D(7,6,11,9) -177.87 estimate D2E/DX2 ! ! D26 D(7,6,11,12) -56.521 estimate D2E/DX2 ! ! D27 D(7,6,11,13) 59.2312 estimate D2E/DX2 ! ! D28 D(8,6,11,9) 66.3777 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -172.2733 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -56.521 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -91.2337 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 164.5074 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 18.0663 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 68.4703 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -35.7887 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 177.7702 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 91.233 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -18.0673 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -164.5085 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -68.4709 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -177.7712 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 35.7876 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 -0.265311 1.414779 0.000003 2 1 0 -1.263816 1.815336 0.000008 3 6 0 0.265323 0.974858 1.206194 4 1 0 1.324581 0.811191 1.278099 5 1 0 -0.187217 1.302503 2.125765 6 6 0 0.265311 0.974861 -1.206196 7 1 0 -0.187251 1.302498 -2.125759 8 1 0 1.324570 0.811211 -1.278119 9 6 0 0.265311 -1.414779 0.000003 10 1 0 1.263816 -1.815336 0.000008 11 6 0 -0.265311 -0.974861 -1.206196 12 1 0 -1.324570 -0.811211 -1.278119 13 1 0 0.187251 -1.302498 -2.125759 14 6 0 -0.265323 -0.974858 1.206194 15 1 0 0.187217 -1.302503 2.125765 16 1 0 -1.324581 -0.811191 1.278099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389245 2.121215 0.000000 4 H 2.127346 3.056406 1.074236 0.000000 5 H 2.130157 2.437397 1.075990 1.801515 0.000000 6 C 1.389245 2.121215 2.412390 2.705654 3.378475 7 H 2.130156 2.437393 3.378474 3.756763 4.251525 8 H 2.127348 3.056406 2.705661 2.556219 3.756767 9 C 2.878880 3.573775 2.676800 2.776783 3.479550 10 H 3.573775 4.423879 3.199540 2.921618 4.042927 11 C 2.676807 3.199554 3.146840 3.448109 4.036639 12 H 2.776807 2.921653 3.448132 4.022989 4.165068 13 H 3.479550 4.042941 4.036628 4.165027 5.000172 14 C 2.676800 3.199540 2.020637 2.392265 2.457251 15 H 3.479550 4.042927 2.457251 2.545552 2.631779 16 H 2.776783 2.921618 2.392265 3.106473 2.545552 6 7 8 9 10 6 C 0.000000 7 H 1.075990 0.000000 8 H 1.074237 1.801515 0.000000 9 C 2.676807 3.479550 2.776807 0.000000 10 H 3.199554 4.042941 2.921653 1.075852 0.000000 11 C 2.020638 2.457246 2.392269 1.389245 2.121215 12 H 2.392269 2.545537 3.106477 2.127348 3.056406 13 H 2.457246 2.631779 2.545537 2.130156 2.437393 14 C 3.146840 4.036628 3.448132 1.389245 2.121215 15 H 4.036639 5.000172 4.165068 2.130157 2.437397 16 H 3.448109 4.165027 4.022989 2.127346 3.056406 11 12 13 14 15 11 C 0.000000 12 H 1.074237 0.000000 13 H 1.075990 1.801515 0.000000 14 C 2.412390 2.705661 3.378474 0.000000 15 H 3.378475 3.756767 4.251525 1.075990 0.000000 16 H 2.705654 2.556219 3.756763 1.074236 1.801515 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265311 1.414779 -0.000003 2 1 0 1.263816 1.815336 -0.000008 3 6 0 -0.265323 0.974858 -1.206194 4 1 0 -1.324581 0.811191 -1.278099 5 1 0 0.187217 1.302503 -2.125765 6 6 0 -0.265311 0.974861 1.206196 7 1 0 0.187251 1.302498 2.125759 8 1 0 -1.324570 0.811211 1.278119 9 6 0 -0.265311 -1.414779 -0.000003 10 1 0 -1.263816 -1.815336 -0.000008 11 6 0 0.265311 -0.974861 1.206196 12 1 0 1.324570 -0.811211 1.278119 13 1 0 -0.187251 -1.302498 2.125759 14 6 0 0.265323 -0.974858 -1.206194 15 1 0 -0.187217 -1.302503 -2.125765 16 1 0 1.324581 -0.811191 -1.278099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905319 4.0336252 2.4715868 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7578373544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.619322453 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52887 -0.50792 -0.50751 -0.50300 Alpha occ. eigenvalues -- -0.47902 -0.33705 -0.28108 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34107 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53031 0.53983 Alpha virt. eigenvalues -- 0.57313 0.57360 0.88003 0.88840 0.89371 Alpha virt. eigenvalues -- 0.93600 0.97942 0.98265 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09161 1.12136 1.14689 1.20026 Alpha virt. eigenvalues -- 1.26119 1.28955 1.29578 1.31545 1.33179 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40631 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45977 1.48857 1.61267 1.62755 1.67682 Alpha virt. eigenvalues -- 1.77720 1.95828 2.00063 2.28241 2.30805 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303728 0.407692 0.438465 -0.049724 -0.044487 0.438465 2 H 0.407692 0.468719 -0.042376 0.002274 -0.002378 -0.042376 3 C 0.438465 -0.042376 5.373070 0.397087 0.387648 -0.112825 4 H -0.049724 0.002274 0.397087 0.474366 -0.024072 0.000557 5 H -0.044487 -0.002378 0.387648 -0.024072 0.471748 0.003384 6 C 0.438465 -0.042376 -0.112825 0.000557 0.003384 5.373069 7 H -0.044487 -0.002378 0.003385 -0.000042 -0.000062 0.387648 8 H -0.049723 0.002274 0.000556 0.001854 -0.000042 0.397088 9 C -0.052673 0.000010 -0.055796 -0.006386 0.001083 -0.055795 10 H 0.000010 0.000004 0.000217 0.000398 -0.000016 0.000217 11 C -0.055795 0.000217 -0.018447 0.000461 0.000187 0.093301 12 H -0.006386 0.000398 0.000461 -0.000005 -0.000011 -0.020996 13 H 0.001083 -0.000016 0.000187 -0.000011 0.000000 -0.010544 14 C -0.055796 0.000217 0.093301 -0.020996 -0.010544 -0.018447 15 H 0.001083 -0.000016 -0.010544 -0.000563 -0.000292 0.000187 16 H -0.006386 0.000398 -0.020996 0.000959 -0.000563 0.000461 7 8 9 10 11 12 1 C -0.044487 -0.049723 -0.052673 0.000010 -0.055795 -0.006386 2 H -0.002378 0.002274 0.000010 0.000004 0.000217 0.000398 3 C 0.003385 0.000556 -0.055796 0.000217 -0.018447 0.000461 4 H -0.000042 0.001854 -0.006386 0.000398 0.000461 -0.000005 5 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 -0.000011 6 C 0.387648 0.397088 -0.055795 0.000217 0.093301 -0.020996 7 H 0.471749 -0.024072 0.001083 -0.000016 -0.010544 -0.000563 8 H -0.024072 0.474366 -0.006386 0.000398 -0.020996 0.000959 9 C 0.001083 -0.006386 5.303728 0.407692 0.438465 -0.049723 10 H -0.000016 0.000398 0.407692 0.468719 -0.042376 0.002274 11 C -0.010544 -0.020996 0.438465 -0.042376 5.373069 0.397088 12 H -0.000563 0.000959 -0.049723 0.002274 0.397088 0.474366 13 H -0.000292 -0.000563 -0.044487 -0.002378 0.387648 -0.024072 14 C 0.000187 0.000461 0.438465 -0.042376 -0.112825 0.000556 15 H 0.000000 -0.000011 -0.044487 -0.002378 0.003384 -0.000042 16 H -0.000011 -0.000005 -0.049724 0.002274 0.000557 0.001854 13 14 15 16 1 C 0.001083 -0.055796 0.001083 -0.006386 2 H -0.000016 0.000217 -0.000016 0.000398 3 C 0.000187 0.093301 -0.010544 -0.020996 4 H -0.000011 -0.020996 -0.000563 0.000959 5 H 0.000000 -0.010544 -0.000292 -0.000563 6 C -0.010544 -0.018447 0.000187 0.000461 7 H -0.000292 0.000187 0.000000 -0.000011 8 H -0.000563 0.000461 -0.000011 -0.000005 9 C -0.044487 0.438465 -0.044487 -0.049724 10 H -0.002378 -0.042376 -0.002378 0.002274 11 C 0.387648 -0.112825 0.003384 0.000557 12 H -0.024072 0.000556 -0.000042 0.001854 13 H 0.471749 0.003385 -0.000062 -0.000042 14 C 0.003385 5.373070 0.387648 0.397087 15 H -0.000062 0.387648 0.471748 -0.024072 16 H -0.000042 0.397087 -0.024072 0.474366 Mulliken charges: 1 1 C -0.225069 2 H 0.207337 3 C -0.433394 4 H 0.223844 5 H 0.218416 6 C -0.433393 7 H 0.218416 8 H 0.223844 9 C -0.225069 10 H 0.207337 11 C -0.433393 12 H 0.223844 13 H 0.218416 14 C -0.433394 15 H 0.218416 16 H 0.223844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017733 3 C 0.008866 6 C 0.008866 9 C -0.017733 11 C 0.008866 14 C 0.008866 Electronic spatial extent (au): = 569.8971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9121 YY= -44.3398 ZZ= -35.6411 XY= 2.0915 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0522 YY= -5.3755 ZZ= 3.3232 XY= 2.0915 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6108 YYYY= -404.1615 ZZZZ= -308.2251 XXXY= 3.8306 XXXZ= 0.0000 YYYX= 14.8467 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6548 XXZZ= -68.8984 YYZZ= -111.4113 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.4004 N-N= 2.317578373544D+02 E-N=-1.001856551605D+03 KE= 2.312267461179D+02 Symmetry A KE= 1.160248254942D+02 Symmetry B KE= 1.152019206237D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007783 0.000038995 0.000000043 2 1 0.000001089 -0.000000420 0.000000029 3 6 -0.000006368 -0.000031861 -0.000002332 4 1 0.000001563 0.000015886 -0.000003733 5 1 0.000003955 0.000003308 -0.000001023 6 6 -0.000006959 -0.000032085 0.000001985 7 1 0.000004382 0.000003756 0.000001016 8 1 0.000001341 0.000015305 0.000004016 9 6 -0.000007783 -0.000038995 0.000000043 10 1 -0.000001089 0.000000420 0.000000029 11 6 0.000006959 0.000032085 0.000001985 12 1 -0.000001341 -0.000015305 0.000004016 13 1 -0.000004382 -0.000003756 0.000001016 14 6 0.000006368 0.000031861 -0.000002332 15 1 -0.000003955 -0.000003308 -0.000001023 16 1 -0.000001563 -0.000015886 -0.000003733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038995 RMS 0.000013398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014292 RMS 0.000004912 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071750 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 -0.265204 1.415404 -0.000038 2 1 0 -1.263728 1.815915 -0.000093 3 6 0 0.265652 0.976045 1.206243 4 1 0 1.324918 0.812425 1.278121 5 1 0 -0.186792 1.303958 2.125766 6 6 0 0.265237 0.974976 -1.206148 7 1 0 -0.187452 1.302302 -2.125759 8 1 0 1.324503 0.811380 -1.278097 9 6 0 0.265204 -1.415404 -0.000038 10 1 0 1.263728 -1.815915 -0.000093 11 6 0 -0.265237 -0.974976 -1.206148 12 1 0 -1.324503 -0.811380 -1.278097 13 1 0 0.187452 -1.302302 -2.125759 14 6 0 -0.265652 -0.976045 1.206243 15 1 0 0.186792 -1.303958 2.125766 16 1 0 -1.324918 -0.812425 1.278121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389229 2.121233 0.000000 4 H 2.127384 3.056454 1.074236 0.000000 5 H 2.130166 2.437450 1.075990 1.801492 0.000000 6 C 1.389261 2.121198 2.412390 2.705723 3.378491 7 H 2.130147 2.437340 3.378458 3.756813 4.251525 8 H 2.127310 3.056358 2.705591 2.556219 3.756718 9 C 2.880071 3.574780 2.678459 2.778472 3.481131 10 H 3.574780 4.424728 3.201006 2.923310 4.044365 11 C 2.677428 3.200097 3.147690 3.448911 4.037492 12 H 2.777430 2.922270 3.448974 4.023733 4.165972 13 H 3.479873 4.043224 4.037229 4.165609 5.000811 14 C 2.678459 3.201006 2.023101 2.394515 2.459706 15 H 3.481131 4.044365 2.459706 2.548119 2.634538 16 H 2.778472 2.923310 2.394515 3.108339 2.548119 6 7 8 9 10 6 C 0.000000 7 H 1.075990 0.000000 8 H 1.074237 1.801539 0.000000 9 C 2.677428 3.479873 2.777430 0.000000 10 H 3.200097 4.043224 2.922270 1.075852 0.000000 11 C 2.020820 2.457180 2.392387 1.389261 2.121198 12 H 2.392387 2.545401 3.106538 2.127310 3.056358 13 H 2.457180 2.631448 2.545401 2.130147 2.437340 14 C 3.147690 4.037229 3.448974 1.389229 2.121233 15 H 4.037492 5.000811 4.165972 2.130166 2.437450 16 H 3.448911 4.165609 4.023733 2.127384 3.056454 11 12 13 14 15 11 C 0.000000 12 H 1.074237 0.000000 13 H 1.075990 1.801539 0.000000 14 C 2.412390 2.705591 3.378458 0.000000 15 H 3.378491 3.756718 4.251525 1.075990 0.000000 16 H 2.705723 2.556219 3.756813 1.074236 1.801492 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265224 1.415401 0.000050 2 1 0 1.263753 1.815897 0.000105 3 6 0 -0.265638 0.976048 -1.206230 4 1 0 -1.324907 0.812443 -1.278109 5 1 0 0.186810 1.303956 -2.125753 6 6 0 -0.265224 0.974980 1.206160 7 1 0 0.187470 1.302300 2.125771 8 1 0 -1.324491 0.811398 1.278110 9 6 0 -0.265224 -1.415401 0.000050 10 1 0 -1.263753 -1.815897 0.000105 11 6 0 0.265224 -0.974980 1.206160 12 1 0 1.324491 -0.811398 1.278110 13 1 0 -0.187470 -1.302300 2.125771 14 6 0 0.265638 -0.976048 -1.206230 15 1 0 -0.186810 -1.303956 -2.125753 16 1 0 1.324907 -0.812443 -1.278109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904485 4.0297143 2.4701423 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7148847973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\Tutorial Part 2\freezing coord. additional\chairTS method2(d) Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000008 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.619322053 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004621 -0.000132726 0.000294250 2 1 0.000002003 0.000001890 0.000010051 3 6 -0.000090128 0.000142558 -0.000147021 4 1 -0.000024706 -0.000092763 -0.000019825 5 1 -0.000024806 -0.000056171 -0.000000083 6 6 0.000020200 -0.000275571 -0.000137428 7 1 0.000019709 0.000021197 0.000000128 8 1 0.000009619 0.000031524 -0.000000073 9 6 -0.000004621 0.000132726 0.000294250 10 1 -0.000002003 -0.000001890 0.000010051 11 6 -0.000020200 0.000275571 -0.000137428 12 1 -0.000009619 -0.000031524 -0.000000073 13 1 -0.000019709 -0.000021197 0.000000128 14 6 0.000090128 -0.000142558 -0.000147021 15 1 0.000024806 0.000056171 -0.000000083 16 1 0.000024706 0.000092763 -0.000019825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294250 RMS 0.000105065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209130 RMS 0.000052983 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071750 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 -0.265204 1.415404 0.000043 2 1 0 -1.263728 1.815915 0.000110 3 6 0 0.265249 0.974973 1.206146 4 1 0 1.324513 0.811359 1.278077 5 1 0 -0.187418 1.302307 2.125765 6 6 0 0.265639 0.976048 -1.206244 7 1 0 -0.186825 1.303953 -2.125760 8 1 0 1.324908 0.812445 -1.278141 9 6 0 0.265204 -1.415404 0.000043 10 1 0 1.263728 -1.815915 0.000110 11 6 0 -0.265639 -0.976048 -1.206244 12 1 0 -1.324908 -0.812445 -1.278141 13 1 0 0.186825 -1.303953 -2.125760 14 6 0 -0.265249 -0.974973 1.206146 15 1 0 0.187418 -1.302307 2.125765 16 1 0 -1.324513 -0.811359 1.278077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389261 2.121198 0.000000 4 H 2.127309 3.056358 1.074236 0.000000 5 H 2.130149 2.437344 1.075990 1.801539 0.000000 6 C 1.389229 2.121233 2.412390 2.705585 3.378460 7 H 2.130165 2.437446 3.378490 3.756714 4.251525 8 H 2.127386 3.056454 2.705730 2.556219 3.756817 9 C 2.880071 3.574780 2.677421 2.777406 3.479873 10 H 3.574780 4.424728 3.200084 2.922236 4.043210 11 C 2.678465 3.201019 3.147690 3.448951 4.037240 12 H 2.778496 2.923345 3.448934 4.023733 4.165650 13 H 3.481131 4.044379 4.037480 4.165931 5.000811 14 C 2.677421 3.200084 2.020820 2.392384 2.457185 15 H 3.479873 4.043210 2.457185 2.545416 2.631448 16 H 2.777406 2.922236 2.392384 3.106534 2.545416 6 7 8 9 10 6 C 0.000000 7 H 1.075990 0.000000 8 H 1.074237 1.801492 0.000000 9 C 2.678465 3.481131 2.778496 0.000000 10 H 3.201019 4.044379 2.923345 1.075852 0.000000 11 C 2.023101 2.459700 2.394518 1.389229 2.121233 12 H 2.394518 2.548103 3.108342 2.127386 3.056454 13 H 2.459700 2.634538 2.548103 2.130165 2.437446 14 C 3.147690 4.037480 3.448934 1.389261 2.121198 15 H 4.037240 5.000811 4.165650 2.130149 2.437344 16 H 3.448951 4.165931 4.023733 2.127309 3.056358 11 12 13 14 15 11 C 0.000000 12 H 1.074237 0.000000 13 H 1.075990 1.801492 0.000000 14 C 2.412390 2.705730 3.378490 0.000000 15 H 3.378460 3.756817 4.251525 1.075990 0.000000 16 H 2.705585 2.556219 3.756714 1.074236 1.801539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265231 1.415399 -0.000055 2 1 0 1.263762 1.815891 -0.000122 3 6 0 -0.265231 0.974978 -1.206158 4 1 0 -1.324498 0.811384 -1.278089 5 1 0 0.187443 1.302304 -2.125777 6 6 0 -0.265621 0.976053 1.206232 7 1 0 0.186850 1.303950 2.125747 8 1 0 -1.324892 0.812470 1.278129 9 6 0 -0.265231 -1.415399 -0.000055 10 1 0 -1.263762 -1.815891 -0.000122 11 6 0 0.265621 -0.976053 1.206232 12 1 0 1.324892 -0.812470 1.278129 13 1 0 -0.186850 -1.303950 2.125747 14 6 0 0.265231 -0.974978 -1.206158 15 1 0 -0.187443 -1.302304 -2.125777 16 1 0 1.324498 -0.811384 -1.278089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904485 4.0297143 2.4701422 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7148847381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\Tutorial Part 2\freezing coord. additional\chairTS method2(d) Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.619322052 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004615 -0.000132724 -0.000294157 2 1 0.000002006 0.000001887 -0.000009992 3 6 0.000020789 -0.000275337 0.000137070 4 1 0.000009843 0.000032101 0.000000356 5 1 0.000019282 0.000020750 -0.000000134 6 6 -0.000090719 0.000142335 0.000146679 7 1 -0.000024379 -0.000055725 0.000000072 8 1 -0.000024924 -0.000093343 0.000020106 9 6 -0.000004615 0.000132724 -0.000294157 10 1 -0.000002006 -0.000001887 -0.000009992 11 6 0.000090719 -0.000142335 0.000146679 12 1 0.000024924 0.000093343 0.000020106 13 1 0.000024379 0.000055725 0.000000072 14 6 -0.000020789 0.000275337 0.000137070 15 1 -0.000019282 -0.000020750 -0.000000134 16 1 -0.000009843 -0.000032101 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294157 RMS 0.000105015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209021 RMS 0.000052979 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 --- -0.05055 0.00812 0.01516 0.02041 0.02297 Eigenvalues --- 0.02377 0.03459 0.04456 0.05989 0.06169 Eigenvalues --- 0.06174 0.06545 0.07009 0.07077 0.07344 Eigenvalues --- 0.07735 0.07982 0.07990 0.08507 0.09144 Eigenvalues --- 0.09235 0.10810 0.11491 0.14739 0.14758 Eigenvalues --- 0.15115 0.16957 0.22074 0.36483 0.36483 Eigenvalues --- 0.36484 0.36484 0.36500 0.36500 0.36700 Eigenvalues --- 0.36700 0.36700 0.36704 0.43197 0.47122 Eigenvalues --- 0.47450 0.47546 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A12 1 0.60386 -0.59218 0.10652 0.10652 -0.10431 A19 R2 R12 R11 R3 1 -0.10431 0.09996 0.09996 -0.09907 -0.09907 RFO step: Lambda0=4.191029468D-12 Lambda=-4.92949989D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008365 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.72D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62529 0.00000 0.00000 0.00000 0.00000 2.62530 R3 2.62529 0.00000 0.00000 0.00001 0.00001 2.62530 R4 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R5 2.03333 0.00000 0.00000 0.00000 0.00000 2.03332 R6 3.81845 0.00001 0.00000 -0.00039 -0.00039 3.81806 R7 2.03333 0.00000 0.00000 0.00000 0.00000 2.03332 R8 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R9 3.81845 0.00001 0.00000 -0.00040 -0.00040 3.81805 R10 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62529 0.00000 0.00000 0.00001 0.00001 2.62530 R12 2.62529 0.00000 0.00000 0.00000 0.00000 2.62530 R13 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R14 2.03333 0.00000 0.00000 0.00000 0.00000 2.03332 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03332 R16 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 A1 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A2 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A3 2.10328 -0.00001 0.00000 -0.00014 -0.00014 2.10314 A4 2.07487 0.00000 0.00000 -0.00011 -0.00011 2.07476 A5 2.07710 0.00000 0.00000 -0.00004 -0.00004 2.07707 A6 1.77751 0.00000 0.00000 0.00013 0.00013 1.77764 A7 1.98658 0.00000 0.00000 -0.00005 -0.00005 1.98653 A8 1.68297 0.00001 0.00000 0.00015 0.00015 1.68313 A9 1.75521 0.00000 0.00000 0.00006 0.00006 1.75527 A10 2.07710 0.00000 0.00000 -0.00004 -0.00004 2.07706 A11 2.07487 0.00000 0.00000 -0.00011 -0.00011 2.07475 A12 1.77751 0.00000 0.00000 0.00013 0.00013 1.77764 A13 1.98658 0.00000 0.00000 -0.00005 -0.00005 1.98652 A14 1.75520 0.00000 0.00000 0.00007 0.00007 1.75527 A15 1.68298 0.00001 0.00000 0.00016 0.00016 1.68314 A16 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A17 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A18 2.10328 -0.00001 0.00000 -0.00014 -0.00014 2.10314 A19 1.77751 0.00000 0.00000 0.00013 0.00013 1.77764 A20 1.68298 0.00001 0.00000 0.00016 0.00016 1.68314 A21 1.75520 0.00000 0.00000 0.00007 0.00007 1.75527 A22 2.07487 0.00000 0.00000 -0.00011 -0.00011 2.07475 A23 2.07710 0.00000 0.00000 -0.00004 -0.00004 2.07706 A24 1.98658 0.00000 0.00000 -0.00005 -0.00005 1.98652 A25 1.77751 0.00000 0.00000 0.00013 0.00013 1.77764 A26 1.75521 0.00000 0.00000 0.00006 0.00006 1.75527 A27 1.68297 0.00001 0.00000 0.00015 0.00015 1.68313 A28 2.07710 0.00000 0.00000 -0.00004 -0.00004 2.07707 A29 2.07487 0.00000 0.00000 -0.00011 -0.00011 2.07476 A30 1.98658 0.00000 0.00000 -0.00005 -0.00005 1.98653 D1 -2.87122 0.00001 0.00000 0.00019 0.00019 -2.87103 D2 -0.31533 -0.00001 0.00000 -0.00019 -0.00019 -0.31552 D3 1.59232 0.00000 0.00000 -0.00004 -0.00004 1.59228 D4 0.62461 0.00001 0.00000 0.00043 0.00043 0.62504 D5 -3.10269 0.00000 0.00000 0.00006 0.00006 -3.10264 D6 -1.19504 0.00000 0.00000 0.00020 0.00020 -1.19484 D7 0.31532 0.00001 0.00000 0.00020 0.00020 0.31552 D8 2.87120 -0.00001 0.00000 -0.00019 -0.00019 2.87101 D9 -1.59233 0.00000 0.00000 0.00005 0.00005 -1.59228 D10 3.10268 0.00000 0.00000 -0.00004 -0.00004 3.10264 D11 -0.62463 -0.00001 0.00000 -0.00043 -0.00043 -0.62506 D12 1.19503 0.00000 0.00000 -0.00019 -0.00019 1.19484 D13 0.95945 0.00000 0.00000 0.00004 0.00004 0.95950 D14 3.10445 0.00000 0.00000 0.00007 0.00007 3.10452 D15 -1.15848 0.00000 0.00000 0.00007 0.00007 -1.15840 D16 -1.15848 0.00000 0.00000 0.00007 0.00007 -1.15840 D17 0.98651 0.00000 0.00000 0.00011 0.00011 0.98662 D18 3.00677 0.00000 0.00000 0.00011 0.00011 3.00688 D19 3.10445 0.00000 0.00000 0.00007 0.00007 3.10452 D20 -1.03375 0.00000 0.00000 0.00010 0.00010 -1.03364 D21 0.98651 0.00000 0.00000 0.00011 0.00011 0.98662 D22 -0.95943 0.00000 0.00000 -0.00005 -0.00005 -0.95948 D23 1.15851 0.00000 0.00000 -0.00009 -0.00009 1.15842 D24 -3.10442 0.00000 0.00000 -0.00009 -0.00009 -3.10450 D25 -3.10442 0.00000 0.00000 -0.00009 -0.00009 -3.10450 D26 -0.98648 0.00000 0.00000 -0.00012 -0.00012 -0.98660 D27 1.03378 0.00000 0.00000 -0.00012 -0.00012 1.03366 D28 1.15851 0.00000 0.00000 -0.00009 -0.00009 1.15842 D29 -3.00674 0.00000 0.00000 -0.00013 -0.00013 -3.00686 D30 -0.98648 0.00000 0.00000 -0.00012 -0.00012 -0.98660 D31 -1.59233 0.00000 0.00000 0.00005 0.00005 -1.59228 D32 2.87120 -0.00001 0.00000 -0.00019 -0.00019 2.87101 D33 0.31532 0.00001 0.00000 0.00020 0.00020 0.31552 D34 1.19503 0.00000 0.00000 -0.00019 -0.00019 1.19484 D35 -0.62463 -0.00001 0.00000 -0.00043 -0.00043 -0.62506 D36 3.10268 0.00000 0.00000 -0.00004 -0.00004 3.10264 D37 1.59232 0.00000 0.00000 -0.00004 -0.00004 1.59228 D38 -0.31533 -0.00001 0.00000 -0.00019 -0.00019 -0.31552 D39 -2.87122 0.00001 0.00000 0.00019 0.00019 -2.87103 D40 -1.19504 0.00000 0.00000 0.00020 0.00020 -1.19484 D41 -3.10269 0.00000 0.00000 0.00006 0.00006 -3.10264 D42 0.62461 0.00001 0.00000 0.00043 0.00043 0.62504 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000212 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-2.463821D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0206 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0206 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R14 R(11,13) 1.076 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1897 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1897 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.509 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8811 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.0091 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8436 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8225 -DE/DX = 0.0 ! ! A8 A(4,3,14) 96.4273 -DE/DX = 0.0 ! ! A9 A(5,3,14) 100.566 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0089 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8812 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8439 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8224 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5656 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4275 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1897 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1897 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.509 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8439 -DE/DX = 0.0 ! ! A20 A(6,11,12) 96.4275 -DE/DX = 0.0 ! ! A21 A(6,11,13) 100.5656 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8812 -DE/DX = 0.0 ! ! A23 A(9,11,13) 119.0089 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8224 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8436 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.566 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4273 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0091 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8811 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8225 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -164.5085 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -18.0673 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.233 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 35.7876 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -177.7712 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4709 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0663 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.5074 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2337 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7702 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.7887 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4703 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9727 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 177.8717 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -66.376 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -66.376 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.523 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 172.2754 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 177.8717 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -59.2293 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.523 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9712 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 66.3777 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -177.87 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.87 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.521 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 59.2312 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 66.3777 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -172.2733 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.521 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2337 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 164.5074 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 18.0663 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4703 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -35.7887 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 177.7702 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.233 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.0673 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.5085 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4709 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.7712 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 35.7876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265204 1.415404 0.000043 2 1 0 -1.263728 1.815915 0.000110 3 6 0 0.265249 0.974973 1.206146 4 1 0 1.324513 0.811359 1.278077 5 1 0 -0.187418 1.302307 2.125765 6 6 0 0.265639 0.976048 -1.206244 7 1 0 -0.186825 1.303953 -2.125760 8 1 0 1.324908 0.812445 -1.278141 9 6 0 0.265204 -1.415404 0.000043 10 1 0 1.263728 -1.815915 0.000110 11 6 0 -0.265639 -0.976048 -1.206244 12 1 0 -1.324908 -0.812445 -1.278141 13 1 0 0.186825 -1.303953 -2.125760 14 6 0 -0.265249 -0.974973 1.206146 15 1 0 0.187418 -1.302307 2.125765 16 1 0 -1.324513 -0.811359 1.278077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389261 2.121198 0.000000 4 H 2.127309 3.056358 1.074236 0.000000 5 H 2.130149 2.437344 1.075990 1.801539 0.000000 6 C 1.389229 2.121233 2.412390 2.705585 3.378460 7 H 2.130165 2.437446 3.378490 3.756714 4.251525 8 H 2.127386 3.056454 2.705730 2.556219 3.756817 9 C 2.880071 3.574780 2.677421 2.777406 3.479873 10 H 3.574780 4.424728 3.200084 2.922236 4.043210 11 C 2.678465 3.201019 3.147690 3.448951 4.037240 12 H 2.778496 2.923345 3.448934 4.023733 4.165650 13 H 3.481131 4.044379 4.037480 4.165931 5.000811 14 C 2.677421 3.200084 2.020820 2.392384 2.457185 15 H 3.479873 4.043210 2.457185 2.545416 2.631448 16 H 2.777406 2.922236 2.392384 3.106534 2.545416 6 7 8 9 10 6 C 0.000000 7 H 1.075990 0.000000 8 H 1.074237 1.801492 0.000000 9 C 2.678465 3.481131 2.778496 0.000000 10 H 3.201019 4.044379 2.923345 1.075852 0.000000 11 C 2.023101 2.459700 2.394518 1.389229 2.121233 12 H 2.394518 2.548103 3.108342 2.127386 3.056454 13 H 2.459700 2.634538 2.548103 2.130165 2.437446 14 C 3.147690 4.037480 3.448934 1.389261 2.121198 15 H 4.037240 5.000811 4.165650 2.130149 2.437344 16 H 3.448951 4.165931 4.023733 2.127309 3.056358 11 12 13 14 15 11 C 0.000000 12 H 1.074237 0.000000 13 H 1.075990 1.801492 0.000000 14 C 2.412390 2.705730 3.378490 0.000000 15 H 3.378460 3.756817 4.251525 1.075990 0.000000 16 H 2.705585 2.556219 3.756714 1.074236 1.801539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265231 1.415399 -0.000055 2 1 0 1.263762 1.815891 -0.000122 3 6 0 -0.265231 0.974978 -1.206158 4 1 0 -1.324498 0.811384 -1.278089 5 1 0 0.187443 1.302304 -2.125777 6 6 0 -0.265621 0.976053 1.206232 7 1 0 0.186850 1.303950 2.125747 8 1 0 -1.324892 0.812470 1.278129 9 6 0 -0.265231 -1.415399 -0.000055 10 1 0 -1.263762 -1.815891 -0.000122 11 6 0 0.265621 -0.976053 1.206232 12 1 0 1.324892 -0.812470 1.278129 13 1 0 -0.186850 -1.303950 2.125747 14 6 0 0.265231 -0.974978 -1.206158 15 1 0 -0.187443 -1.302304 -2.125777 16 1 0 1.324498 -0.811384 -1.278089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904485 4.0297143 2.4701422 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15039 Alpha occ. eigenvalues -- -11.15038 -1.10040 -1.03232 -0.95505 -0.87210 Alpha occ. eigenvalues -- -0.76453 -0.74763 -0.65466 -0.63087 -0.60677 Alpha occ. eigenvalues -- -0.57226 -0.52885 -0.50790 -0.50743 -0.50304 Alpha occ. eigenvalues -- -0.47901 -0.33682 -0.28124 Alpha virt. eigenvalues -- 0.14430 0.20633 0.28004 0.28799 0.30975 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34090 0.37756 0.38026 Alpha virt. eigenvalues -- 0.38459 0.38820 0.41866 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57363 0.87995 0.88828 0.89361 Alpha virt. eigenvalues -- 0.93600 0.97946 0.98270 1.06963 1.07127 Alpha virt. eigenvalues -- 1.07488 1.09167 1.12137 1.14672 1.20017 Alpha virt. eigenvalues -- 1.26111 1.28956 1.29581 1.31542 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38372 1.40625 1.41947 1.43377 Alpha virt. eigenvalues -- 1.45963 1.48856 1.61261 1.62729 1.67662 Alpha virt. eigenvalues -- 1.77694 1.95747 2.00019 2.28232 2.30714 Alpha virt. eigenvalues -- 2.75327 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303328 0.407673 0.438029 -0.049728 -0.044490 0.438900 2 H 0.407673 0.468716 -0.042391 0.002274 -0.002377 -0.042350 3 C 0.438029 -0.042391 5.372869 0.397056 0.387652 -0.112795 4 H -0.049728 0.002274 0.397056 0.474381 -0.024064 0.000554 5 H -0.044490 -0.002377 0.387652 -0.024064 0.471802 0.003384 6 C 0.438900 -0.042350 -0.112795 0.000554 0.003384 5.371828 7 H -0.044513 -0.002379 0.003385 -0.000042 -0.000062 0.387644 8 H -0.049756 0.002274 0.000548 0.001854 -0.000041 0.397069 9 C -0.052463 0.000009 -0.055700 -0.006360 0.001081 -0.055459 10 H 0.000009 0.000004 0.000217 0.000397 -0.000016 0.000215 11 C -0.055459 0.000215 -0.018445 0.000460 0.000187 0.093057 12 H -0.006350 0.000394 0.000458 -0.000005 -0.000011 -0.020818 13 H 0.001071 -0.000016 0.000186 -0.000011 0.000000 -0.010439 14 C -0.055700 0.000217 0.093836 -0.020985 -0.010583 -0.018445 15 H 0.001081 -0.000016 -0.010583 -0.000563 -0.000289 0.000187 16 H -0.006360 0.000397 -0.020985 0.000959 -0.000563 0.000460 7 8 9 10 11 12 1 C -0.044513 -0.049756 -0.052463 0.000009 -0.055459 -0.006350 2 H -0.002379 0.002274 0.000009 0.000004 0.000215 0.000394 3 C 0.003385 0.000548 -0.055700 0.000217 -0.018445 0.000458 4 H -0.000042 0.001854 -0.006360 0.000397 0.000460 -0.000005 5 H -0.000062 -0.000041 0.001081 -0.000016 0.000187 -0.000011 6 C 0.387644 0.397069 -0.055459 0.000215 0.093057 -0.020818 7 H 0.471822 -0.024108 0.001071 -0.000016 -0.010439 -0.000554 8 H -0.024108 0.474370 -0.006350 0.000394 -0.020818 0.000947 9 C 0.001071 -0.006350 5.303328 0.407673 0.438900 -0.049756 10 H -0.000016 0.000394 0.407673 0.468716 -0.042350 0.002274 11 C -0.010439 -0.020818 0.438900 -0.042350 5.371828 0.397069 12 H -0.000554 0.000947 -0.049756 0.002274 0.397069 0.474370 13 H -0.000286 -0.000554 -0.044513 -0.002379 0.387644 -0.024108 14 C 0.000186 0.000458 0.438029 -0.042391 -0.112795 0.000548 15 H 0.000000 -0.000011 -0.044490 -0.002377 0.003384 -0.000041 16 H -0.000011 -0.000005 -0.049728 0.002274 0.000554 0.001854 13 14 15 16 1 C 0.001071 -0.055700 0.001081 -0.006360 2 H -0.000016 0.000217 -0.000016 0.000397 3 C 0.000186 0.093836 -0.010583 -0.020985 4 H -0.000011 -0.020985 -0.000563 0.000959 5 H 0.000000 -0.010583 -0.000289 -0.000563 6 C -0.010439 -0.018445 0.000187 0.000460 7 H -0.000286 0.000186 0.000000 -0.000011 8 H -0.000554 0.000458 -0.000011 -0.000005 9 C -0.044513 0.438029 -0.044490 -0.049728 10 H -0.002379 -0.042391 -0.002377 0.002274 11 C 0.387644 -0.112795 0.003384 0.000554 12 H -0.024108 0.000548 -0.000041 0.001854 13 H 0.471822 0.003385 -0.000062 -0.000042 14 C 0.003385 5.372869 0.387652 0.397056 15 H -0.000062 0.387652 0.471802 -0.024064 16 H -0.000042 0.397056 -0.024064 0.474381 Mulliken charges: 1 1 C -0.225272 2 H 0.207356 3 C -0.433336 4 H 0.223820 5 H 0.218391 6 C -0.432991 7 H 0.218303 8 H 0.223729 9 C -0.225272 10 H 0.207356 11 C -0.432991 12 H 0.223729 13 H 0.218303 14 C -0.433336 15 H 0.218391 16 H 0.223820 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017916 3 C 0.008875 6 C 0.009042 9 C -0.017916 11 C 0.009042 14 C 0.008875 Electronic spatial extent (au): = 570.1384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0004 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9110 YY= -44.3324 ZZ= -35.6436 XY= 2.0897 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0513 YY= -5.3700 ZZ= 3.3187 XY= 2.0897 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0031 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0009 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0087 XYZ= -0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6139 YYYY= -404.5125 ZZZZ= -308.2412 XXXY= 3.8475 XXXZ= 0.0000 YYYX= 14.8820 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.7056 XXZZ= -68.8990 YYZZ= -111.4550 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.4025 N-N= 2.317148847381D+02 E-N=-1.001769359719D+03 KE= 2.312247906939D+02 Symmetry A KE= 1.160239071203D+02 Symmetry B KE= 1.152008835736D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RHF|3-21G|C6H10|XZ7013|08-Dec-2015| 0||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||ch airTS method2(d) Berny||0,1|C,-0.2652041191,1.4154042425,0.0000429879| H,-1.263728043,1.815914581,0.0001095016|C,0.2652492971,0.9749725517,1. 2061459027|H,1.324513276,0.8113589787,1.2780770188|H,-0.187418167,1.30 23073519,2.1257647277|C,0.2656394923,0.9760480745,-1.2062441989|H,-0.1 868254076,1.303953227,-2.1257596751|H,1.3249076295,0.8124452019,-1.278 1414047|C,0.2652041191,-1.4154042425,0.0000429879|H,1.263728043,-1.815 914581,0.0001095016|C,-0.2656394923,-0.9760480745,-1.2062441989|H,-1.3 249076295,-0.8124452019,-1.2781414047|H,0.1868254076,-1.303953227,-2.1 257596751|C,-0.2652492971,-0.9749725517,1.2061459027|H,0.187418167,-1. 3023073519,2.1257647277|H,-1.324513276,-0.8113589787,1.2780770188||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-231.6193221|RMSD=9.274e-009|RMSF=1 .050e-004|Dipole=0.,0.,0.0001576|Quadrupole=1.5250217,-3.99242,2.46739 83,-1.5537323,0.,0.|PG=C02 [X(C6H10)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:32:22 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\Tutorial Part 2\freezing coord. additional\chairTS method2(d) Berny.chk" ------------------------ chairTS method2(d) Berny ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2652041191,1.4154042425,0.0000429879 H,0,-1.263728043,1.815914581,0.0001095016 C,0,0.2652492971,0.9749725517,1.2061459027 H,0,1.324513276,0.8113589787,1.2780770188 H,0,-0.187418167,1.3023073519,2.1257647277 C,0,0.2656394923,0.9760480745,-1.2062441989 H,0,-0.1868254076,1.303953227,-2.1257596751 H,0,1.3249076295,0.8124452019,-1.2781414047 C,0,0.2652041191,-1.4154042425,0.0000429879 H,0,1.263728043,-1.815914581,0.0001095016 C,0,-0.2656394923,-0.9760480745,-1.2062441989 H,0,-1.3249076295,-0.8124452019,-1.2781414047 H,0,0.1868254076,-1.303953227,-2.1257596751 C,0,-0.2652492971,-0.9749725517,1.2061459027 H,0,0.187418167,-1.3023073519,2.1257647277 H,0,-1.324513276,-0.8113589787,1.2780770188 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0208 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0231 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.076 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1867 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1926 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.509 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8763 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.007 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8688 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8247 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 96.4244 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 100.5508 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0111 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8861 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8186 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8202 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 100.5809 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 96.4304 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1926 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1867 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.509 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8186 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 96.4304 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 100.5809 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.8861 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 119.0111 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8202 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8688 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 100.5508 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 96.4244 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.007 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8763 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8247 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -164.5073 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -18.0739 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2236 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 35.7882 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -177.7784 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.4809 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 18.0596 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.5086 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.243 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.7629 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -35.7881 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.4603 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.971 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 177.8711 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -66.3782 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -66.3782 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 56.5219 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 172.2726 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 177.8711 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -59.2288 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 56.5219 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.9729 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 66.3755 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -177.8705 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -177.8705 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -56.5222 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 59.2318 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 66.3755 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -172.2761 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -56.5222 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.243 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 164.5086 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 18.0596 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4603 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -35.7881 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 177.7629 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2236 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -18.0739 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -164.5073 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.4809 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.7784 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 35.7882 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 -0.265204 1.415404 0.000043 2 1 0 -1.263728 1.815915 0.000110 3 6 0 0.265249 0.974973 1.206146 4 1 0 1.324513 0.811359 1.278077 5 1 0 -0.187418 1.302307 2.125765 6 6 0 0.265639 0.976048 -1.206244 7 1 0 -0.186825 1.303953 -2.125760 8 1 0 1.324908 0.812445 -1.278141 9 6 0 0.265204 -1.415404 0.000043 10 1 0 1.263728 -1.815915 0.000110 11 6 0 -0.265639 -0.976048 -1.206244 12 1 0 -1.324908 -0.812445 -1.278141 13 1 0 0.186825 -1.303953 -2.125760 14 6 0 -0.265249 -0.974973 1.206146 15 1 0 0.187418 -1.302307 2.125765 16 1 0 -1.324513 -0.811359 1.278077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389261 2.121198 0.000000 4 H 2.127309 3.056358 1.074236 0.000000 5 H 2.130149 2.437344 1.075990 1.801539 0.000000 6 C 1.389229 2.121233 2.412390 2.705585 3.378460 7 H 2.130165 2.437446 3.378490 3.756714 4.251525 8 H 2.127386 3.056454 2.705730 2.556219 3.756817 9 C 2.880071 3.574780 2.677421 2.777406 3.479873 10 H 3.574780 4.424728 3.200084 2.922236 4.043210 11 C 2.678465 3.201019 3.147690 3.448951 4.037240 12 H 2.778496 2.923345 3.448934 4.023733 4.165650 13 H 3.481131 4.044379 4.037480 4.165931 5.000811 14 C 2.677421 3.200084 2.020820 2.392384 2.457185 15 H 3.479873 4.043210 2.457185 2.545416 2.631448 16 H 2.777406 2.922236 2.392384 3.106534 2.545416 6 7 8 9 10 6 C 0.000000 7 H 1.075990 0.000000 8 H 1.074237 1.801492 0.000000 9 C 2.678465 3.481131 2.778496 0.000000 10 H 3.201019 4.044379 2.923345 1.075852 0.000000 11 C 2.023101 2.459700 2.394518 1.389229 2.121233 12 H 2.394518 2.548103 3.108342 2.127386 3.056454 13 H 2.459700 2.634538 2.548103 2.130165 2.437446 14 C 3.147690 4.037480 3.448934 1.389261 2.121198 15 H 4.037240 5.000811 4.165650 2.130149 2.437344 16 H 3.448951 4.165931 4.023733 2.127309 3.056358 11 12 13 14 15 11 C 0.000000 12 H 1.074237 0.000000 13 H 1.075990 1.801492 0.000000 14 C 2.412390 2.705730 3.378490 0.000000 15 H 3.378460 3.756817 4.251525 1.075990 0.000000 16 H 2.705585 2.556219 3.756714 1.074236 1.801539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265231 1.415399 -0.000055 2 1 0 1.263762 1.815891 -0.000122 3 6 0 -0.265231 0.974978 -1.206158 4 1 0 -1.324498 0.811384 -1.278089 5 1 0 0.187443 1.302304 -2.125777 6 6 0 -0.265621 0.976053 1.206232 7 1 0 0.186850 1.303950 2.125747 8 1 0 -1.324892 0.812470 1.278129 9 6 0 -0.265231 -1.415399 -0.000055 10 1 0 -1.263762 -1.815891 -0.000122 11 6 0 0.265621 -0.976053 1.206232 12 1 0 1.324892 -0.812470 1.278129 13 1 0 -0.186850 -1.303950 2.125747 14 6 0 0.265231 -0.974978 -1.206158 15 1 0 -0.187443 -1.302304 -2.125777 16 1 0 1.324498 -0.811384 -1.278089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904485 4.0297143 2.4701422 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7148847381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\Tutorial Part 2\freezing coord. additional\chairTS method2(d) Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.619322052 A.U. after 1 cycles NFock= 1 Conv=0.20D-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 symmetry-blocked form, NReq=5785819. 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= 2.73D+01 3.50D+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= 2.62D+00 5.47D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.61D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.01D-03 2.67D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-04 3.24D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.61D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 6.46D-08 7.52D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 6.93D-09 2.73D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.30D-10 4.21D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.31D-12 5.84D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.63D-13 2.02D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-14 4.42D-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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 6.98D-02 1.25D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 4.70D-03 3.01D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.77D-05 2.30D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.91D-07 1.80D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.65D-09 1.99D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.11D-11 1.49D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.43D-13 1.21D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.65D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 61.64 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15039 Alpha occ. eigenvalues -- -11.15038 -1.10040 -1.03232 -0.95505 -0.87210 Alpha occ. eigenvalues -- -0.76453 -0.74763 -0.65466 -0.63087 -0.60677 Alpha occ. eigenvalues -- -0.57226 -0.52885 -0.50790 -0.50743 -0.50304 Alpha occ. eigenvalues -- -0.47901 -0.33682 -0.28124 Alpha virt. eigenvalues -- 0.14430 0.20633 0.28004 0.28799 0.30975 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34090 0.37756 0.38026 Alpha virt. eigenvalues -- 0.38459 0.38820 0.41866 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57363 0.87995 0.88828 0.89361 Alpha virt. eigenvalues -- 0.93600 0.97946 0.98270 1.06963 1.07127 Alpha virt. eigenvalues -- 1.07488 1.09167 1.12137 1.14672 1.20017 Alpha virt. eigenvalues -- 1.26111 1.28956 1.29581 1.31542 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38372 1.40625 1.41947 1.43377 Alpha virt. eigenvalues -- 1.45963 1.48856 1.61261 1.62729 1.67662 Alpha virt. eigenvalues -- 1.77694 1.95747 2.00019 2.28232 2.30714 Alpha virt. eigenvalues -- 2.75327 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303328 0.407673 0.438029 -0.049728 -0.044490 0.438900 2 H 0.407673 0.468716 -0.042391 0.002274 -0.002377 -0.042350 3 C 0.438029 -0.042391 5.372869 0.397056 0.387652 -0.112795 4 H -0.049728 0.002274 0.397056 0.474381 -0.024064 0.000554 5 H -0.044490 -0.002377 0.387652 -0.024064 0.471802 0.003384 6 C 0.438900 -0.042350 -0.112795 0.000554 0.003384 5.371828 7 H -0.044513 -0.002379 0.003385 -0.000042 -0.000062 0.387644 8 H -0.049756 0.002274 0.000548 0.001854 -0.000041 0.397069 9 C -0.052463 0.000009 -0.055700 -0.006360 0.001081 -0.055459 10 H 0.000009 0.000004 0.000217 0.000397 -0.000016 0.000215 11 C -0.055459 0.000215 -0.018445 0.000460 0.000187 0.093057 12 H -0.006350 0.000394 0.000458 -0.000005 -0.000011 -0.020818 13 H 0.001071 -0.000016 0.000186 -0.000011 0.000000 -0.010439 14 C -0.055700 0.000217 0.093836 -0.020985 -0.010583 -0.018445 15 H 0.001081 -0.000016 -0.010583 -0.000563 -0.000289 0.000187 16 H -0.006360 0.000397 -0.020985 0.000959 -0.000563 0.000460 7 8 9 10 11 12 1 C -0.044513 -0.049756 -0.052463 0.000009 -0.055459 -0.006350 2 H -0.002379 0.002274 0.000009 0.000004 0.000215 0.000394 3 C 0.003385 0.000548 -0.055700 0.000217 -0.018445 0.000458 4 H -0.000042 0.001854 -0.006360 0.000397 0.000460 -0.000005 5 H -0.000062 -0.000041 0.001081 -0.000016 0.000187 -0.000011 6 C 0.387644 0.397069 -0.055459 0.000215 0.093057 -0.020818 7 H 0.471822 -0.024108 0.001071 -0.000016 -0.010439 -0.000554 8 H -0.024108 0.474370 -0.006350 0.000394 -0.020818 0.000947 9 C 0.001071 -0.006350 5.303328 0.407673 0.438900 -0.049756 10 H -0.000016 0.000394 0.407673 0.468716 -0.042350 0.002274 11 C -0.010439 -0.020818 0.438900 -0.042350 5.371828 0.397069 12 H -0.000554 0.000947 -0.049756 0.002274 0.397069 0.474370 13 H -0.000286 -0.000554 -0.044513 -0.002379 0.387644 -0.024108 14 C 0.000186 0.000458 0.438029 -0.042391 -0.112795 0.000548 15 H 0.000000 -0.000011 -0.044490 -0.002377 0.003384 -0.000041 16 H -0.000011 -0.000005 -0.049728 0.002274 0.000554 0.001854 13 14 15 16 1 C 0.001071 -0.055700 0.001081 -0.006360 2 H -0.000016 0.000217 -0.000016 0.000397 3 C 0.000186 0.093836 -0.010583 -0.020985 4 H -0.000011 -0.020985 -0.000563 0.000959 5 H 0.000000 -0.010583 -0.000289 -0.000563 6 C -0.010439 -0.018445 0.000187 0.000460 7 H -0.000286 0.000186 0.000000 -0.000011 8 H -0.000554 0.000458 -0.000011 -0.000005 9 C -0.044513 0.438029 -0.044490 -0.049728 10 H -0.002379 -0.042391 -0.002377 0.002274 11 C 0.387644 -0.112795 0.003384 0.000554 12 H -0.024108 0.000548 -0.000041 0.001854 13 H 0.471822 0.003385 -0.000062 -0.000042 14 C 0.003385 5.372869 0.387652 0.397056 15 H -0.000062 0.387652 0.471802 -0.024064 16 H -0.000042 0.397056 -0.024064 0.474381 Mulliken charges: 1 1 C -0.225272 2 H 0.207356 3 C -0.433336 4 H 0.223820 5 H 0.218391 6 C -0.432991 7 H 0.218303 8 H 0.223729 9 C -0.225272 10 H 0.207356 11 C -0.432991 12 H 0.223729 13 H 0.218303 14 C -0.433336 15 H 0.218391 16 H 0.223820 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017917 3 C 0.008875 6 C 0.009042 9 C -0.017917 11 C 0.009042 14 C 0.008875 APT charges: 1 1 C -0.212021 2 H 0.027424 3 C 0.084088 4 H -0.009703 5 H 0.017818 6 C 0.084132 7 H 0.017958 8 H -0.009695 9 C -0.212021 10 H 0.027424 11 C 0.084132 12 H -0.009695 13 H 0.017958 14 C 0.084088 15 H 0.017818 16 H -0.009703 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184597 3 C 0.092203 6 C 0.092395 9 C -0.184597 11 C 0.092395 14 C 0.092203 Electronic spatial extent (au): = 570.1384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0004 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9110 YY= -44.3324 ZZ= -35.6436 XY= 2.0897 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0513 YY= -5.3700 ZZ= 3.3187 XY= 2.0897 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0031 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0009 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0087 XYZ= -0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6139 YYYY= -404.5125 ZZZZ= -308.2412 XXXY= 3.8476 XXXZ= 0.0000 YYYX= 14.8820 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.7056 XXZZ= -68.8990 YYZZ= -111.4550 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.4025 N-N= 2.317148847381D+02 E-N=-1.001769359881D+03 KE= 2.312247907299D+02 Symmetry A KE= 1.160239071297D+02 Symmetry B KE= 1.152008836002D+02 Exact polarizability: 49.673 5.650 64.277 0.000 0.000 70.970 Approx polarizability: 45.751 7.222 63.992 0.000 0.000 69.232 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8412 0.0007 0.0009 0.0010 3.9337 8.0592 Low frequencies --- 10.0253 209.5513 394.9906 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4500611 8.0156753 2.5548488 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -0.1771817 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 -- -817.8412 209.5513 394.9906 Red. masses -- 9.8849 2.2195 6.7596 Frc consts -- 3.8955 0.0574 0.6214 IR Inten -- 5.7980 1.5717 0.0001 Raman Activ -- 0.0043 0.0000 17.0574 Depolar (P) -- 0.3113 0.7136 0.3791 Depolar (U) -- 0.4748 0.8328 0.5498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.00 0.00 0.06 -0.01 0.20 0.00 2 1 0.00 0.00 -0.05 0.00 0.00 0.21 -0.04 0.26 0.00 3 6 -0.06 0.43 0.07 0.15 0.04 -0.03 -0.05 0.33 0.00 4 1 0.05 -0.20 0.05 0.15 0.17 -0.20 -0.01 0.16 0.02 5 1 0.04 0.00 -0.02 0.33 0.02 0.05 -0.02 0.24 -0.01 6 6 0.06 -0.43 0.07 -0.15 -0.04 -0.03 -0.05 0.33 0.00 7 1 -0.04 0.00 -0.02 -0.33 -0.02 0.05 -0.02 0.25 0.01 8 1 -0.05 0.20 0.05 -0.15 -0.16 -0.20 -0.01 0.16 -0.02 9 6 0.00 0.00 -0.13 0.00 0.00 0.06 0.01 -0.20 0.00 10 1 0.00 0.00 -0.05 0.00 0.00 0.21 0.04 -0.26 0.00 11 6 -0.06 0.43 0.07 0.15 0.04 -0.03 0.05 -0.33 0.00 12 1 0.05 -0.20 0.05 0.15 0.16 -0.20 0.01 -0.16 -0.02 13 1 0.04 0.00 -0.02 0.33 0.02 0.05 0.02 -0.25 0.01 14 6 0.06 -0.43 0.07 -0.15 -0.04 -0.03 0.05 -0.33 0.00 15 1 -0.04 0.00 -0.02 -0.33 -0.02 0.05 0.02 -0.24 -0.01 16 1 -0.05 0.20 0.05 -0.15 -0.17 -0.20 0.01 -0.16 0.02 4 5 6 B B A Frequencies -- 418.8640 422.0471 497.0426 Red. masses -- 4.3720 1.9987 1.8040 Frc consts -- 0.4519 0.2098 0.2626 IR Inten -- 0.0062 6.3526 0.0000 Raman Activ -- 17.2626 0.0113 3.8859 Depolar (P) -- 0.7500 0.7500 0.5440 Depolar (U) -- 0.8571 0.8571 0.7046 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.12 0.14 -0.09 0.00 0.11 0.00 0.00 2 1 0.01 -0.01 0.11 0.25 -0.37 0.00 0.15 -0.10 0.00 3 6 0.04 -0.19 0.17 -0.06 0.05 0.05 -0.06 0.00 0.09 4 1 0.04 -0.25 0.24 -0.10 0.18 0.24 -0.08 -0.03 0.36 5 1 -0.05 -0.16 0.14 -0.16 -0.02 -0.02 -0.28 -0.06 -0.04 6 6 -0.04 0.20 0.17 -0.06 0.04 -0.06 -0.06 0.00 -0.09 7 1 0.04 0.16 0.14 -0.16 -0.03 0.02 -0.28 -0.06 0.04 8 1 -0.05 0.26 0.22 -0.09 0.18 -0.24 -0.08 -0.02 -0.36 9 6 0.01 0.00 -0.12 0.14 -0.09 0.00 -0.11 0.00 0.00 10 1 0.01 -0.01 -0.11 0.25 -0.37 0.00 -0.15 0.10 0.00 11 6 -0.04 0.20 -0.17 -0.06 0.04 0.06 0.06 0.00 -0.09 12 1 -0.05 0.26 -0.22 -0.09 0.18 0.24 0.08 0.02 -0.36 13 1 0.04 0.16 -0.14 -0.16 -0.03 -0.02 0.28 0.06 0.04 14 6 0.04 -0.19 -0.17 -0.06 0.05 -0.05 0.06 0.00 0.09 15 1 -0.05 -0.16 -0.14 -0.16 -0.02 0.02 0.28 0.06 -0.04 16 1 0.04 -0.25 -0.24 -0.10 0.18 -0.24 0.08 0.03 0.36 7 8 9 B A B Frequencies -- 527.8000 574.3142 875.8999 Red. masses -- 1.5779 2.6366 1.6016 Frc consts -- 0.2590 0.5124 0.7240 IR Inten -- 1.2853 0.0000 170.5239 Raman Activ -- 0.0000 36.1045 0.0005 Depolar (P) -- 0.7500 0.7493 0.7500 Depolar (U) -- 0.8571 0.8567 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 0.00 0.01 0.22 0.00 -0.02 0.15 0.00 2 1 -0.06 0.36 0.00 -0.13 0.58 0.00 0.18 -0.33 0.00 3 6 0.00 -0.05 0.07 0.09 -0.06 0.05 -0.01 -0.04 0.02 4 1 0.01 -0.19 0.27 0.09 -0.11 0.11 -0.03 0.14 -0.03 5 1 -0.24 0.00 -0.03 -0.02 -0.06 -0.01 0.11 -0.36 -0.03 6 6 0.00 -0.05 -0.07 0.09 -0.06 -0.05 -0.01 -0.04 -0.02 7 1 -0.24 0.00 0.03 -0.02 -0.06 0.01 0.12 -0.36 0.03 8 1 0.01 -0.19 -0.27 0.09 -0.11 -0.11 -0.03 0.15 0.03 9 6 0.05 0.10 0.00 -0.01 -0.22 0.00 -0.02 0.15 0.00 10 1 -0.06 0.36 0.00 0.13 -0.58 0.00 0.18 -0.33 0.00 11 6 0.00 -0.05 0.07 -0.09 0.06 -0.05 -0.01 -0.04 0.02 12 1 0.01 -0.19 0.27 -0.09 0.11 -0.11 -0.03 0.15 -0.03 13 1 -0.24 0.00 -0.03 0.02 0.06 0.01 0.12 -0.36 -0.03 14 6 0.00 -0.05 -0.07 -0.09 0.06 0.05 -0.01 -0.04 -0.02 15 1 -0.24 0.00 0.03 0.02 0.06 -0.01 0.11 -0.36 0.03 16 1 0.01 -0.19 -0.27 -0.09 0.11 0.11 -0.03 0.14 0.03 10 11 12 A A B Frequencies -- 876.4218 904.6315 909.2634 Red. masses -- 1.3908 1.1815 1.1443 Frc consts -- 0.6294 0.5697 0.5574 IR Inten -- 0.0016 30.1771 0.0231 Raman Activ -- 9.7772 0.0010 0.7394 Depolar (P) -- 0.7229 0.3755 0.7500 Depolar (U) -- 0.8392 0.5460 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.11 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 2 1 -0.16 0.41 0.00 0.00 0.00 -0.11 0.00 0.00 0.06 3 6 0.02 0.01 -0.04 0.01 -0.02 0.04 0.04 0.02 -0.03 4 1 0.04 -0.14 0.06 0.05 -0.18 -0.03 0.08 -0.29 0.20 5 1 -0.16 0.30 -0.02 0.17 -0.42 -0.02 -0.26 0.21 -0.11 6 6 0.02 0.01 0.04 -0.01 0.02 0.04 -0.04 -0.02 -0.03 7 1 -0.16 0.31 0.02 -0.17 0.42 -0.02 0.26 -0.20 -0.11 8 1 0.04 -0.14 -0.06 -0.05 0.18 -0.03 -0.08 0.29 0.19 9 6 -0.05 0.11 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 10 1 0.16 -0.41 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 11 6 -0.02 -0.01 0.04 0.01 -0.02 0.04 -0.04 -0.02 0.03 12 1 -0.04 0.14 -0.06 0.05 -0.18 -0.03 -0.08 0.29 -0.19 13 1 0.16 -0.31 0.02 0.17 -0.42 -0.02 0.26 -0.20 0.11 14 6 -0.02 -0.01 -0.04 -0.01 0.02 0.04 0.04 0.02 0.03 15 1 0.16 -0.30 -0.02 -0.17 0.42 -0.02 -0.26 0.21 0.11 16 1 -0.04 0.14 0.06 -0.05 0.18 -0.03 0.08 -0.29 -0.20 13 14 15 A A B Frequencies -- 1018.7773 1087.2516 1097.1476 Red. masses -- 1.2971 1.9459 1.2733 Frc consts -- 0.7932 1.3553 0.9031 IR Inten -- 3.5483 0.0000 38.7436 Raman Activ -- 0.0004 36.0726 0.0003 Depolar (P) -- 0.3775 0.1279 0.7500 Depolar (U) -- 0.5481 0.2267 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.03 -0.04 0.00 2 1 0.00 0.00 0.20 0.19 -0.33 0.00 -0.16 0.42 0.00 3 6 0.08 0.00 -0.01 0.02 -0.03 -0.12 -0.02 -0.01 0.06 4 1 0.10 -0.24 0.29 -0.01 0.02 0.09 -0.05 0.24 -0.08 5 1 -0.23 0.02 -0.15 -0.28 0.14 -0.22 0.21 -0.11 0.14 6 6 -0.08 0.00 -0.01 0.02 -0.03 0.12 -0.02 -0.01 -0.06 7 1 0.23 -0.01 -0.15 -0.28 0.14 0.22 0.20 -0.12 -0.14 8 1 -0.10 0.24 0.29 -0.01 0.03 -0.09 -0.05 0.25 0.08 9 6 0.00 0.00 -0.02 0.00 -0.10 0.00 0.03 -0.04 0.00 10 1 0.00 0.00 0.20 -0.19 0.33 0.00 -0.16 0.42 0.00 11 6 0.08 0.00 -0.01 -0.02 0.03 0.12 -0.02 -0.01 0.06 12 1 0.10 -0.24 0.29 0.01 -0.03 -0.09 -0.05 0.25 -0.08 13 1 -0.23 0.01 -0.15 0.28 -0.14 0.22 0.20 -0.12 0.14 14 6 -0.08 0.00 -0.01 -0.02 0.03 -0.12 -0.02 -0.01 -0.06 15 1 0.23 -0.02 -0.15 0.28 -0.14 -0.22 0.21 -0.11 -0.14 16 1 -0.10 0.24 0.29 0.01 -0.02 0.09 -0.05 0.24 0.08 16 17 18 B B A Frequencies -- 1107.1858 1135.3861 1136.6571 Red. masses -- 1.0528 1.7021 1.0260 Frc consts -- 0.7604 1.2928 0.7810 IR Inten -- 0.0013 4.3130 2.7581 Raman Activ -- 3.5419 0.0001 0.0005 Depolar (P) -- 0.7500 0.7500 0.2061 Depolar (U) -- 0.8571 0.8571 0.3417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.26 0.06 -0.32 0.00 0.00 0.00 0.16 3 6 -0.03 -0.01 0.01 0.02 -0.02 0.11 -0.01 0.01 -0.01 4 1 0.03 -0.23 -0.25 0.04 -0.04 -0.02 -0.08 0.35 0.18 5 1 0.09 0.26 0.16 0.09 0.32 0.27 -0.05 -0.24 -0.12 6 6 0.03 0.01 0.01 0.02 -0.02 -0.11 0.01 -0.01 -0.01 7 1 -0.10 -0.26 0.16 0.09 0.31 -0.26 0.05 0.24 -0.12 8 1 -0.03 0.22 -0.25 0.04 -0.04 0.02 0.08 -0.35 0.18 9 6 0.00 0.00 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.26 0.06 -0.32 0.00 0.00 0.00 0.16 11 6 0.03 0.01 -0.01 0.02 -0.02 0.11 -0.01 0.01 -0.01 12 1 -0.03 0.22 0.25 0.04 -0.04 -0.02 -0.08 0.35 0.18 13 1 -0.10 -0.26 -0.16 0.09 0.31 0.26 -0.05 -0.24 -0.12 14 6 -0.03 -0.01 -0.01 0.02 -0.02 -0.11 0.01 -0.01 -0.01 15 1 0.09 0.26 -0.16 0.09 0.32 -0.27 0.05 0.24 -0.12 16 1 0.03 -0.23 0.25 0.04 -0.04 0.02 0.08 -0.35 0.18 19 20 21 A A B Frequencies -- 1164.6881 1221.4543 1246.7407 Red. masses -- 1.2575 1.1707 1.2333 Frc consts -- 1.0050 1.0291 1.1294 IR Inten -- 0.0001 0.0002 0.0036 Raman Activ -- 20.9115 12.3934 7.7383 Depolar (P) -- 0.6623 0.0848 0.7500 Depolar (U) -- 0.7968 0.1563 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 -0.02 2 1 -0.05 0.19 0.00 0.08 -0.28 0.00 0.00 0.00 0.01 3 6 -0.02 0.03 -0.06 0.04 0.03 0.03 0.02 -0.06 -0.01 4 1 0.01 -0.16 0.00 0.12 -0.43 0.03 -0.05 0.32 0.05 5 1 0.00 -0.40 -0.20 0.01 0.04 0.02 -0.09 0.34 0.07 6 6 -0.02 0.03 0.06 0.04 0.03 -0.03 -0.02 0.07 -0.02 7 1 0.00 -0.40 0.20 0.01 0.04 -0.02 0.10 -0.35 0.06 8 1 0.01 -0.16 0.01 0.12 -0.43 -0.03 0.05 -0.34 0.05 9 6 -0.04 0.03 0.00 0.04 0.00 0.00 0.00 0.00 0.02 10 1 0.05 -0.19 0.00 -0.08 0.28 0.00 0.00 0.00 -0.01 11 6 0.02 -0.03 0.06 -0.04 -0.03 -0.03 -0.02 0.07 0.02 12 1 -0.01 0.16 0.01 -0.12 0.43 -0.03 0.05 -0.34 -0.05 13 1 0.00 0.40 0.20 -0.01 -0.04 -0.02 0.10 -0.35 -0.06 14 6 0.02 -0.03 -0.06 -0.04 -0.03 0.03 0.02 -0.06 0.01 15 1 0.00 0.40 -0.20 -0.01 -0.04 0.02 -0.09 0.34 -0.07 16 1 -0.01 0.16 0.00 -0.12 0.43 0.03 -0.05 0.32 -0.05 22 23 24 B A A Frequencies -- 1266.5029 1367.8100 1391.5356 Red. masses -- 1.3426 1.4602 1.8738 Frc consts -- 1.2689 1.6096 2.1378 IR Inten -- 6.1332 2.9539 0.0000 Raman Activ -- 0.0061 0.0004 23.8299 Depolar (P) -- 0.7500 0.0573 0.2099 Depolar (U) -- 0.8571 0.1084 0.3470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.00 0.10 -0.14 -0.07 0.00 2 1 0.00 0.02 0.00 0.00 0.00 0.52 -0.17 -0.02 0.00 3 6 0.02 -0.07 -0.04 -0.06 0.01 -0.05 0.08 0.03 0.01 4 1 -0.07 0.41 0.08 -0.02 -0.19 -0.19 0.03 0.19 0.39 5 1 -0.14 0.24 -0.03 -0.02 -0.14 -0.09 -0.06 -0.12 -0.10 6 6 0.02 -0.07 0.04 0.06 -0.01 -0.05 0.08 0.03 -0.01 7 1 -0.13 0.22 0.03 0.02 0.14 -0.09 -0.06 -0.12 0.10 8 1 -0.07 0.39 -0.08 0.02 0.19 -0.19 0.03 0.19 -0.39 9 6 -0.01 0.03 0.00 0.00 0.00 0.10 0.14 0.07 0.00 10 1 0.00 0.02 0.00 0.00 0.00 0.52 0.17 0.02 0.00 11 6 0.02 -0.07 -0.04 -0.06 0.01 -0.05 -0.08 -0.03 -0.01 12 1 -0.07 0.39 0.08 -0.02 -0.19 -0.19 -0.03 -0.19 -0.39 13 1 -0.13 0.22 -0.03 -0.02 -0.14 -0.09 0.06 0.12 0.10 14 6 0.02 -0.07 0.04 0.06 -0.01 -0.05 -0.08 -0.03 0.01 15 1 -0.14 0.24 0.03 0.02 0.14 -0.09 0.06 0.12 -0.10 16 1 -0.07 0.41 -0.08 0.02 0.19 -0.19 -0.03 -0.19 0.39 25 26 27 B B A Frequencies -- 1411.8614 1414.3179 1575.2486 Red. masses -- 1.3664 1.9608 1.4007 Frc consts -- 1.6048 2.3109 2.0478 IR Inten -- 0.0024 1.1732 4.9392 Raman Activ -- 26.0999 0.0552 0.0001 Depolar (P) -- 0.7500 0.7500 0.1758 Depolar (U) -- 0.8571 0.8571 0.2990 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 0.14 0.07 0.00 0.00 0.00 0.12 2 1 0.01 0.00 -0.62 0.17 0.03 0.03 0.00 0.00 -0.50 3 6 0.05 0.03 0.04 -0.08 -0.05 -0.03 0.02 0.02 -0.01 4 1 0.04 0.07 0.18 -0.05 -0.12 -0.39 0.03 0.00 -0.14 5 1 0.06 -0.04 0.03 0.00 0.21 0.09 -0.21 -0.12 -0.19 6 6 -0.05 -0.03 0.05 -0.07 -0.04 0.02 -0.02 -0.02 -0.01 7 1 -0.06 0.05 0.03 0.01 0.21 -0.09 0.21 0.12 -0.19 8 1 -0.04 -0.08 0.21 -0.04 -0.11 0.37 -0.03 0.00 -0.14 9 6 0.01 0.00 0.07 0.14 0.07 0.00 0.00 0.00 0.12 10 1 0.01 0.00 0.62 0.17 0.03 -0.03 0.00 0.00 -0.50 11 6 -0.05 -0.03 -0.05 -0.07 -0.04 -0.02 0.02 0.02 -0.01 12 1 -0.04 -0.08 -0.21 -0.04 -0.11 -0.37 0.03 0.00 -0.14 13 1 -0.06 0.05 -0.03 0.01 0.21 0.09 -0.21 -0.12 -0.19 14 6 0.05 0.03 -0.04 -0.08 -0.05 0.03 -0.02 -0.02 -0.01 15 1 0.06 -0.04 -0.03 0.00 0.21 -0.09 0.21 0.12 -0.19 16 1 0.04 0.07 -0.18 -0.05 -0.12 0.39 -0.03 0.00 -0.14 28 29 30 B A B Frequencies -- 1605.9570 1677.6841 1679.4722 Red. masses -- 1.2441 1.4319 1.2232 Frc consts -- 1.8904 2.3746 2.0328 IR Inten -- 0.0000 0.1957 11.4994 Raman Activ -- 18.3732 0.0029 0.0000 Depolar (P) -- 0.7500 0.7245 0.7500 Depolar (U) -- 0.8571 0.8403 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.09 0.02 0.02 0.00 2 1 0.00 0.00 0.30 0.00 0.00 -0.21 0.03 0.01 0.00 3 6 -0.02 0.00 0.00 -0.03 0.01 -0.07 -0.03 -0.01 -0.06 4 1 -0.01 -0.08 0.26 -0.03 -0.11 0.34 -0.04 -0.07 0.33 5 1 0.29 0.07 0.19 0.29 -0.01 0.08 0.32 0.07 0.15 6 6 0.02 0.00 0.00 0.03 -0.01 -0.07 -0.03 -0.01 0.06 7 1 -0.29 -0.07 0.19 -0.28 0.01 0.08 0.32 0.07 -0.15 8 1 0.01 0.08 0.26 0.03 0.11 0.34 -0.04 -0.07 -0.33 9 6 0.00 0.00 0.10 0.00 0.00 0.09 0.02 0.02 0.00 10 1 0.00 0.00 -0.30 0.00 0.00 -0.21 0.03 0.01 0.00 11 6 0.02 0.00 0.00 -0.03 0.01 -0.07 -0.03 -0.01 -0.06 12 1 0.01 0.08 -0.26 -0.03 -0.11 0.34 -0.04 -0.07 0.33 13 1 -0.29 -0.07 -0.19 0.28 -0.01 0.08 0.32 0.07 0.15 14 6 -0.02 0.00 0.00 0.03 -0.01 -0.07 -0.03 -0.01 0.06 15 1 0.29 0.07 -0.19 -0.29 0.01 0.08 0.32 0.07 -0.15 16 1 -0.01 -0.08 -0.26 0.03 0.11 0.34 -0.04 -0.07 -0.33 31 32 33 A B B Frequencies -- 1680.7163 1732.0217 3299.2312 Red. masses -- 1.2187 2.5165 1.0605 Frc consts -- 2.0283 4.4480 6.8010 IR Inten -- 0.0000 0.0000 18.8489 Raman Activ -- 18.7303 3.4073 0.2859 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 -0.02 -0.02 0.00 0.00 0.00 -0.20 0.02 0.01 0.00 2 1 -0.03 -0.02 0.00 0.00 0.00 0.34 -0.26 -0.11 0.00 3 6 0.03 0.01 0.06 0.03 0.02 0.11 0.01 -0.01 0.03 4 1 0.05 0.07 -0.32 0.06 0.04 -0.32 -0.28 -0.05 -0.01 5 1 -0.32 -0.06 -0.15 -0.22 -0.03 -0.02 0.18 0.12 -0.34 6 6 0.03 0.01 -0.06 -0.03 -0.02 0.11 0.01 0.00 -0.03 7 1 -0.33 -0.06 0.15 0.22 0.03 -0.02 0.15 0.10 0.29 8 1 0.05 0.07 0.33 -0.06 -0.04 -0.32 -0.23 -0.04 0.01 9 6 0.02 0.02 0.00 0.00 0.00 0.20 0.02 0.01 0.00 10 1 0.03 0.02 0.00 0.00 0.00 -0.34 -0.26 -0.11 0.00 11 6 -0.03 -0.01 -0.06 -0.03 -0.02 -0.11 0.01 0.00 0.03 12 1 -0.05 -0.07 0.33 -0.06 -0.04 0.32 -0.23 -0.04 -0.01 13 1 0.33 0.06 0.15 0.22 0.03 0.02 0.15 0.10 -0.29 14 6 -0.03 -0.01 0.06 0.03 0.02 -0.11 0.01 -0.01 -0.03 15 1 0.32 0.06 -0.15 -0.22 -0.03 0.02 0.18 0.12 0.34 16 1 -0.05 -0.07 -0.32 0.06 0.04 0.32 -0.28 -0.05 0.01 34 35 36 B A A Frequencies -- 3299.7373 3304.0079 3306.0804 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7929 6.8399 6.8074 IR Inten -- 0.1084 0.0054 42.1427 Raman Activ -- 48.3745 148.6014 0.0133 Depolar (P) -- 0.7500 0.2704 0.3799 Depolar (U) -- 0.8571 0.4257 0.5507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 2 1 0.02 0.01 0.00 -0.36 -0.15 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 4 1 -0.30 -0.05 -0.01 -0.23 -0.04 -0.01 0.33 0.06 0.02 5 1 0.15 0.10 -0.30 0.15 0.10 -0.30 -0.16 -0.11 0.31 6 6 -0.01 0.00 0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 7 1 -0.18 -0.12 -0.34 0.15 0.10 0.29 0.16 0.11 0.31 8 1 0.34 0.06 -0.01 -0.22 -0.04 0.01 -0.34 -0.06 0.02 9 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 10 1 0.02 0.01 0.00 0.36 0.15 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 12 1 0.34 0.06 0.01 0.22 0.04 0.01 0.34 0.06 0.02 13 1 -0.18 -0.12 0.34 -0.15 -0.10 0.29 -0.16 -0.11 0.31 14 6 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 15 1 0.15 0.10 0.30 -0.15 -0.10 -0.30 0.16 0.11 0.31 16 1 -0.30 -0.05 0.01 0.23 0.04 -0.01 -0.33 -0.06 0.02 37 38 39 B A A Frequencies -- 3316.8809 3319.4729 3372.5690 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0346 7.4697 IR Inten -- 26.6523 0.0000 6.2409 Raman Activ -- 0.0001 320.6238 0.0027 Depolar (P) -- 0.7500 0.1409 0.5371 Depolar (U) -- 0.8571 0.2469 0.6989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.04 0.02 0.00 0.00 0.00 0.00 2 1 0.58 0.24 0.00 -0.52 -0.21 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.04 -0.01 0.02 4 1 -0.21 -0.04 -0.01 0.26 0.05 0.01 0.36 0.06 0.03 5 1 0.04 0.02 -0.07 -0.06 -0.04 0.12 0.14 0.10 -0.29 6 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.04 0.01 0.02 7 1 0.04 0.02 0.08 -0.06 -0.04 -0.12 -0.14 -0.10 -0.29 8 1 -0.21 -0.04 0.01 0.26 0.05 -0.01 -0.36 -0.06 0.03 9 6 -0.05 -0.02 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 10 1 0.58 0.24 0.00 0.52 0.21 0.00 0.00 0.00 0.00 11 6 0.02 0.00 0.01 0.02 0.00 0.01 -0.04 -0.01 0.02 12 1 -0.21 -0.04 -0.01 -0.26 -0.05 -0.01 0.36 0.06 0.03 13 1 0.04 0.02 -0.08 0.06 0.04 -0.12 0.14 0.10 -0.29 14 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.04 0.01 0.02 15 1 0.04 0.02 0.07 0.06 0.04 0.12 -0.14 -0.10 -0.29 16 1 -0.21 -0.04 0.01 -0.26 -0.05 0.01 -0.36 -0.06 0.03 40 41 42 A B B Frequencies -- 3378.1977 3378.5431 3383.0676 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4891 7.4998 IR Inten -- 0.0001 0.0003 43.3058 Raman Activ -- 124.7920 93.2922 0.0005 Depolar (P) -- 0.6442 0.7500 0.7500 Depolar (U) -- 0.7836 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 2 1 0.16 0.06 0.00 0.00 0.00 0.00 -0.16 -0.07 0.00 3 6 -0.04 -0.01 0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 4 1 0.35 0.06 0.03 -0.37 -0.06 -0.03 -0.36 -0.06 -0.03 5 1 0.14 0.10 -0.28 -0.13 -0.10 0.28 -0.13 -0.09 0.27 6 6 -0.04 -0.01 -0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 7 1 0.14 0.10 0.28 0.13 0.10 0.28 -0.13 -0.09 -0.27 8 1 0.35 0.06 -0.03 0.37 0.06 -0.03 -0.36 -0.06 0.03 9 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 1 -0.16 -0.06 0.00 0.00 0.00 0.00 -0.16 -0.07 0.00 11 6 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 12 1 -0.35 -0.06 -0.03 0.37 0.06 0.03 -0.36 -0.06 -0.03 13 1 -0.14 -0.10 0.28 0.13 0.10 -0.28 -0.13 -0.09 0.27 14 6 0.04 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 15 1 -0.14 -0.10 -0.28 -0.13 -0.10 -0.28 -0.13 -0.09 -0.27 16 1 -0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 -0.06 0.03 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 393.15139 447.85835 730.62238 X -0.02271 0.00000 0.99974 Y 0.99974 0.00000 0.02271 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22031 0.19340 0.11855 Rotational constants (GHZ): 4.59045 4.02971 2.47014 1 imaginary frequencies ignored. Zero-point vibrational energy 400671.4 (Joules/Mol) 95.76277 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 568.30 602.65 607.23 715.13 (Kelvin) 759.39 826.31 1260.22 1260.97 1301.56 1308.23 1465.79 1564.31 1578.55 1592.99 1633.57 1635.39 1675.72 1757.40 1793.78 1822.21 1967.97 2002.11 2031.35 2034.89 2266.43 2310.61 2413.81 2416.38 2418.17 2491.99 4746.85 4747.58 4753.72 4756.71 4772.25 4775.98 4852.37 4860.47 4860.96 4867.47 Zero-point correction= 0.152608 (Hartree/Particle) Thermal correction to Energy= 0.157969 Thermal correction to Enthalpy= 0.158914 Thermal correction to Gibbs Free Energy= 0.124754 Sum of electronic and zero-point Energies= -231.466714 Sum of electronic and thermal Energies= -231.461353 Sum of electronic and thermal Enthalpies= -231.460408 Sum of electronic and thermal Free Energies= -231.494568 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.127 20.857 71.895 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.979 Vibrational 97.350 14.896 7.787 Vibration 1 0.642 1.826 2.048 Vibration 2 0.762 1.481 0.981 Vibration 3 0.782 1.429 0.896 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.087 0.496 Q Log10(Q) Ln(Q) Total Bot 0.414233D-57 -57.382755 -132.128677 Total V=0 0.648272D+13 12.811757 29.500161 Vib (Bot) 0.220767D-69 -69.656066 -160.389018 Vib (Bot) 1 0.947987D+00 -0.023197 -0.053414 Vib (Bot) 2 0.452890D+00 -0.344007 -0.792105 Vib (Bot) 3 0.419568D+00 -0.377198 -0.868531 Vib (Bot) 4 0.415390D+00 -0.381543 -0.878536 Vib (Bot) 5 0.331529D+00 -0.479479 -1.104040 Vib (Bot) 6 0.303631D+00 -0.517654 -1.191942 Vib (Bot) 7 0.266838D+00 -0.573752 -1.321113 Vib (V=0) 0.345499D+01 0.538447 1.239819 Vib (V=0) 1 0.157176D+01 0.196388 0.452199 Vib (V=0) 2 0.117462D+01 0.069897 0.160943 Vib (V=0) 3 0.115272D+01 0.061722 0.142120 Vib (V=0) 4 0.115004D+01 0.060712 0.139795 Vib (V=0) 5 0.109993D+01 0.041364 0.095243 Vib (V=0) 6 0.108497D+01 0.035418 0.081554 Vib (V=0) 7 0.106675D+01 0.028062 0.064614 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641968D+05 4.807513 11.069708 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004623 -0.000132726 -0.000294160 2 1 0.000001999 0.000001890 -0.000009993 3 6 0.000020792 -0.000275346 0.000137083 4 1 0.000009840 0.000032104 0.000000353 5 1 0.000019282 0.000020750 -0.000000137 6 6 -0.000090714 0.000142332 0.000146667 7 1 -0.000024378 -0.000055726 0.000000078 8 1 -0.000024928 -0.000093345 0.000020109 9 6 -0.000004623 0.000132726 -0.000294160 10 1 -0.000001999 -0.000001890 -0.000009993 11 6 0.000090714 -0.000142332 0.000146667 12 1 0.000024928 0.000093345 0.000020109 13 1 0.000024378 0.000055726 0.000000078 14 6 -0.000020792 0.000275346 0.000137083 15 1 -0.000019282 -0.000020750 -0.000000137 16 1 -0.000009840 -0.000032104 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294160 RMS 0.000105016 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000209018 RMS 0.000052980 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 --- -0.07449 0.00545 0.01088 0.01454 0.01663 Eigenvalues --- 0.02069 0.02898 0.03076 0.04504 0.04655 Eigenvalues --- 0.04984 0.05224 0.06162 0.06296 0.06407 Eigenvalues --- 0.06664 0.06710 0.06838 0.07147 0.08301 Eigenvalues --- 0.08359 0.08697 0.10376 0.12706 0.13932 Eigenvalues --- 0.16241 0.17236 0.18076 0.36646 0.38833 Eigenvalues --- 0.38928 0.39061 0.39134 0.39257 0.39261 Eigenvalues --- 0.39642 0.39719 0.39823 0.39825 0.47168 Eigenvalues --- 0.51469 0.54409 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R12 R11 1 0.55229 -0.55151 0.14743 0.14743 -0.14740 R3 D41 D5 D36 D10 1 -0.14740 -0.11276 -0.11276 -0.11227 -0.11227 Angle between quadratic step and forces= 71.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071986 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 7.30D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62532 0.00014 0.00000 0.00002 0.00002 2.62534 R3 2.62526 -0.00021 0.00000 0.00007 0.00007 2.62534 R4 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R5 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R6 3.81880 -0.00020 0.00000 -0.00075 -0.00075 3.81805 R7 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R8 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R9 3.82311 -0.00017 0.00000 -0.00506 -0.00506 3.81805 R10 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62526 -0.00021 0.00000 0.00007 0.00007 2.62534 R12 2.62532 0.00014 0.00000 0.00002 0.00002 2.62534 R13 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R14 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A2 2.06285 -0.00001 0.00000 -0.00002 -0.00002 2.06283 A3 2.10328 0.00002 0.00000 -0.00014 -0.00014 2.10314 A4 2.07478 -0.00002 0.00000 -0.00004 -0.00004 2.07474 A5 2.07706 0.00002 0.00000 0.00001 0.00001 2.07707 A6 1.77795 -0.00004 0.00000 -0.00032 -0.00032 1.77762 A7 1.98662 -0.00001 0.00000 -0.00011 -0.00011 1.98651 A8 1.68292 0.00005 0.00000 0.00024 0.00024 1.68316 A9 1.75494 0.00001 0.00000 0.00034 0.00034 1.75529 A10 2.07713 0.00001 0.00000 -0.00006 -0.00006 2.07708 A11 2.07495 0.00002 0.00000 -0.00021 -0.00021 2.07474 A12 1.77707 0.00001 0.00000 0.00055 0.00055 1.77762 A13 1.98654 0.00002 0.00000 -0.00002 -0.00002 1.98651 A14 1.75547 -0.00003 0.00000 -0.00019 -0.00019 1.75528 A15 1.68303 -0.00007 0.00000 0.00013 0.00013 1.68316 A16 2.06285 -0.00001 0.00000 -0.00002 -0.00002 2.06283 A17 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A18 2.10328 0.00002 0.00000 -0.00014 -0.00014 2.10314 A19 1.77707 0.00001 0.00000 0.00055 0.00055 1.77762 A20 1.68303 -0.00007 0.00000 0.00013 0.00013 1.68316 A21 1.75547 -0.00003 0.00000 -0.00019 -0.00019 1.75528 A22 2.07495 0.00002 0.00000 -0.00021 -0.00021 2.07474 A23 2.07713 0.00001 0.00000 -0.00006 -0.00006 2.07708 A24 1.98654 0.00002 0.00000 -0.00002 -0.00002 1.98651 A25 1.77795 -0.00004 0.00000 -0.00032 -0.00032 1.77762 A26 1.75494 0.00001 0.00000 0.00034 0.00034 1.75529 A27 1.68292 0.00005 0.00000 0.00024 0.00024 1.68316 A28 2.07706 0.00002 0.00000 0.00001 0.00001 2.07707 A29 2.07478 -0.00002 0.00000 -0.00004 -0.00004 2.07474 A30 1.98662 -0.00001 0.00000 -0.00011 -0.00011 1.98651 D1 -2.87119 0.00001 0.00000 0.00016 0.00016 -2.87103 D2 -0.31545 -0.00001 0.00000 -0.00012 -0.00012 -0.31557 D3 1.59215 -0.00002 0.00000 0.00009 0.00009 1.59224 D4 0.62462 -0.00001 0.00000 0.00041 0.00041 0.62504 D5 -3.10282 -0.00003 0.00000 0.00014 0.00014 -3.10268 D6 -1.19522 -0.00004 0.00000 0.00034 0.00034 -1.19487 D7 0.31520 -0.00005 0.00000 0.00036 0.00036 0.31556 D8 2.87122 0.00004 0.00000 -0.00018 -0.00018 2.87104 D9 -1.59249 -0.00003 0.00000 0.00025 0.00025 -1.59224 D10 3.10255 -0.00003 0.00000 0.00013 0.00013 3.10268 D11 -0.62462 0.00006 0.00000 -0.00041 -0.00041 -0.62503 D12 1.19486 -0.00001 0.00000 0.00001 0.00001 1.19487 D13 0.95943 -0.00002 0.00000 0.00007 0.00007 0.95950 D14 3.10444 -0.00001 0.00000 0.00010 0.00010 3.10453 D15 -1.15852 -0.00001 0.00000 0.00012 0.00012 -1.15839 D16 -1.15852 -0.00001 0.00000 0.00012 0.00012 -1.15839 D17 0.98649 0.00000 0.00000 0.00015 0.00015 0.98664 D18 3.00672 0.00000 0.00000 0.00017 0.00017 3.00690 D19 3.10444 -0.00001 0.00000 0.00010 0.00010 3.10453 D20 -1.03374 -0.00001 0.00000 0.00012 0.00012 -1.03362 D21 0.98649 0.00000 0.00000 0.00015 0.00015 0.98664 D22 -0.95946 0.00000 0.00000 -0.00004 -0.00004 -0.95950 D23 1.15847 0.00000 0.00000 -0.00008 -0.00008 1.15839 D24 -3.10443 0.00000 0.00000 -0.00011 -0.00011 -3.10453 D25 -3.10443 0.00000 0.00000 -0.00011 -0.00011 -3.10453 D26 -0.98650 -0.00001 0.00000 -0.00014 -0.00014 -0.98664 D27 1.03379 -0.00001 0.00000 -0.00017 -0.00017 1.03362 D28 1.15847 0.00000 0.00000 -0.00008 -0.00008 1.15839 D29 -3.00679 0.00000 0.00000 -0.00011 -0.00011 -3.00690 D30 -0.98650 -0.00001 0.00000 -0.00014 -0.00014 -0.98664 D31 -1.59249 -0.00003 0.00000 0.00025 0.00025 -1.59224 D32 2.87122 0.00004 0.00000 -0.00018 -0.00018 2.87104 D33 0.31520 -0.00005 0.00000 0.00036 0.00036 0.31556 D34 1.19486 -0.00001 0.00000 0.00001 0.00001 1.19487 D35 -0.62462 0.00006 0.00000 -0.00041 -0.00041 -0.62503 D36 3.10255 -0.00003 0.00000 0.00013 0.00013 3.10268 D37 1.59215 -0.00002 0.00000 0.00009 0.00009 1.59224 D38 -0.31545 -0.00001 0.00000 -0.00012 -0.00012 -0.31557 D39 -2.87119 0.00001 0.00000 0.00016 0.00016 -2.87103 D40 -1.19522 -0.00004 0.00000 0.00034 0.00034 -1.19487 D41 -3.10282 -0.00003 0.00000 0.00014 0.00014 -3.10268 D42 0.62462 -0.00001 0.00000 0.00041 0.00041 0.62504 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.002825 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-4.271701D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RHF|3-21G|C6H10|XZ7013|08-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ch airTS method2(d) Berny||0,1|C,-0.2652041191,1.4154042425,0.0000429879| H,-1.263728043,1.815914581,0.0001095016|C,0.2652492971,0.9749725517,1. 2061459027|H,1.324513276,0.8113589787,1.2780770188|H,-0.187418167,1.30 23073519,2.1257647277|C,0.2656394923,0.9760480745,-1.2062441989|H,-0.1 868254076,1.303953227,-2.1257596751|H,1.3249076295,0.8124452019,-1.278 1414047|C,0.2652041191,-1.4154042425,0.0000429879|H,1.263728043,-1.815 914581,0.0001095016|C,-0.2656394923,-0.9760480745,-1.2062441989|H,-1.3 249076295,-0.8124452019,-1.2781414047|H,0.1868254076,-1.303953227,-2.1 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8,0.00005573,-0.00000008,0.00002493,0.00009334,-0.00002011,0.00000462, -0.00013273,0.00029416,0.00000200,0.00000189,0.00000999,-0.00009071,0. 00014233,-0.00014667,-0.00002493,-0.00009334,-0.00002011,-0.00002438,- 0.00005573,-0.00000008,0.00002079,-0.00027535,-0.00013708,0.00001928,0 .00002075,0.00000014,0.00000984,0.00003210,-0.00000035|||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:32:32 2015.