Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6408. 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 21-Oct-2015 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=6GB %oldchk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\BOAT_TS_QST2AGAINANGLE631gnew.c Copying data from "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk" to current chk file "\\icnas4 .cc.ic.ac.uk\pn813\Desktop\Gaussian\BOAT_TS_QST2AGAINANGLE631gnew.c". Default route: MaxDisk=10GB ----------------------------------------------------------- # freq rb3lyp/6-31g(d) geom=connectivity genchk opt=noeigen ----------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=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; 1/11=1,14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.10332 1.22014 -0.17701 C 1.42846 0. 0.41176 C 1.10332 -1.22014 -0.17701 C -1.10332 -1.22014 -0.17701 C -1.42846 0. 0.41176 C -1.10332 1.22014 -0.17701 H 1.32846 2.14706 0.34421 H 1.61494 0. 1.48684 H -1.61494 0. 1.48684 H -1.11295 1.30022 -1.26086 H -1.32846 2.14706 0.34421 H 1.11295 1.30022 -1.26086 H 1.32846 -2.14706 0.34421 H 1.11295 -1.30022 -1.26086 H -1.11295 -1.30022 -1.26086 H -1.32846 -2.14706 0.34421 Add virtual bond connecting atoms C4 and C3 Dist= 4.17D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.17D+00. Add virtual bond connecting atoms H10 and H12 Dist= 4.21D+00. Add virtual bond connecting atoms H15 and H14 Dist= 4.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 estimate D2E/DX2 ! ! R2 R(1,6) 2.2066 estimate D2E/DX2 ! ! R3 R(1,7) 1.087 estimate D2E/DX2 ! ! R4 R(1,12) 1.0869 estimate D2E/DX2 ! ! R5 R(2,3) 1.3932 estimate D2E/DX2 ! ! R6 R(2,8) 1.0911 estimate D2E/DX2 ! ! R7 R(3,4) 2.2066 estimate D2E/DX2 ! ! R8 R(3,13) 1.087 estimate D2E/DX2 ! ! R9 R(3,14) 1.0869 estimate D2E/DX2 ! ! R10 R(4,5) 1.3932 estimate D2E/DX2 ! ! R11 R(4,15) 1.0869 estimate D2E/DX2 ! ! R12 R(4,16) 1.087 estimate D2E/DX2 ! ! R13 R(5,6) 1.3932 estimate D2E/DX2 ! ! R14 R(5,9) 1.0911 estimate D2E/DX2 ! ! R15 R(6,10) 1.0869 estimate D2E/DX2 ! ! R16 R(6,11) 1.087 estimate D2E/DX2 ! ! R17 R(10,12) 2.2259 estimate D2E/DX2 ! ! R18 R(14,15) 2.2259 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.4955 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.7244 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.9395 estimate D2E/DX2 ! ! A4 A(6,1,7) 101.9538 estimate D2E/DX2 ! ! A5 A(6,1,12) 90.5079 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.4259 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.2701 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.1459 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.1459 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.4955 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.7244 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.9395 estimate D2E/DX2 ! ! A13 A(4,3,13) 101.9538 estimate D2E/DX2 ! ! A14 A(4,3,14) 90.5079 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.4259 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.4955 estimate D2E/DX2 ! ! A17 A(3,4,15) 90.5079 estimate D2E/DX2 ! ! A18 A(3,4,16) 101.9538 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.9395 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.7244 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.4259 estimate D2E/DX2 ! ! A22 A(4,5,6) 122.2701 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.1459 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.1459 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.4955 estimate D2E/DX2 ! ! A26 A(1,6,10) 90.5079 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.9538 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.9395 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.7244 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.4259 estimate D2E/DX2 ! ! A31 A(6,10,12) 89.4921 estimate D2E/DX2 ! ! A32 A(1,12,10) 89.4921 estimate D2E/DX2 ! ! A33 A(3,14,15) 89.4921 estimate D2E/DX2 ! ! A34 A(4,15,14) 89.4921 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.1905 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -94.2704 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 176.667 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 18.2061 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -34.0377 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 167.5014 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.9849 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 124.8912 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -124.8912 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 115.1238 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 119.9849 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -115.1238 estimate D2E/DX2 ! ! D16 D(2,1,12,10) 105.7582 estimate D2E/DX2 ! ! D17 D(6,1,12,10) 0.0 estimate D2E/DX2 ! ! D18 D(7,1,12,10) -103.3865 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -64.1905 estimate D2E/DX2 ! ! D20 D(1,2,3,13) -176.667 estimate D2E/DX2 ! ! D21 D(1,2,3,14) 34.0377 estimate D2E/DX2 ! ! D22 D(8,2,3,4) 94.2704 estimate D2E/DX2 ! ! D23 D(8,2,3,13) -18.2061 estimate D2E/DX2 ! ! D24 D(8,2,3,14) -167.5014 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D26 D(2,3,4,15) 119.9849 estimate D2E/DX2 ! ! D27 D(2,3,4,16) -124.8912 estimate D2E/DX2 ! ! D28 D(13,3,4,5) 124.8912 estimate D2E/DX2 ! ! D29 D(13,3,4,15) -115.1238 estimate D2E/DX2 ! ! D30 D(13,3,4,16) 0.0 estimate D2E/DX2 ! ! D31 D(14,3,4,5) -119.9849 estimate D2E/DX2 ! ! D32 D(14,3,4,15) 0.0 estimate D2E/DX2 ! ! D33 D(14,3,4,16) 115.1238 estimate D2E/DX2 ! ! D34 D(2,3,14,15) -105.7582 estimate D2E/DX2 ! ! D35 D(4,3,14,15) 0.0 estimate D2E/DX2 ! ! D36 D(13,3,14,15) 103.3865 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 64.1905 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -94.2704 estimate D2E/DX2 ! ! D39 D(15,4,5,6) -34.0377 estimate D2E/DX2 ! ! D40 D(15,4,5,9) 167.5014 estimate D2E/DX2 ! ! D41 D(16,4,5,6) 176.667 estimate D2E/DX2 ! ! D42 D(16,4,5,9) 18.2061 estimate D2E/DX2 ! ! D43 D(3,4,15,14) 0.0 estimate D2E/DX2 ! ! D44 D(5,4,15,14) 105.7582 estimate D2E/DX2 ! ! D45 D(16,4,15,14) -103.3865 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -64.1905 estimate D2E/DX2 ! ! D47 D(4,5,6,10) 34.0377 estimate D2E/DX2 ! ! D48 D(4,5,6,11) -176.667 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 94.2704 estimate D2E/DX2 ! ! D50 D(9,5,6,10) -167.5014 estimate D2E/DX2 ! ! D51 D(9,5,6,11) -18.2061 estimate D2E/DX2 ! ! D52 D(1,6,10,12) 0.0 estimate D2E/DX2 ! ! D53 D(5,6,10,12) -105.7582 estimate D2E/DX2 ! ! D54 D(11,6,10,12) 103.3865 estimate D2E/DX2 ! ! D55 D(6,10,12,1) 0.0 estimate D2E/DX2 ! ! D56 D(3,14,15,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103320 1.220136 -0.177008 2 6 0 1.428456 0.000000 0.411759 3 6 0 1.103320 -1.220136 -0.177008 4 6 0 -1.103320 -1.220136 -0.177008 5 6 0 -1.428456 0.000000 0.411759 6 6 0 -1.103320 1.220136 -0.177008 7 1 0 1.328461 2.147060 0.344211 8 1 0 1.614940 0.000000 1.486842 9 1 0 -1.614940 0.000000 1.486842 10 1 0 -1.112954 1.300218 -1.260862 11 1 0 -1.328461 2.147060 0.344211 12 1 0 1.112954 1.300218 -1.260862 13 1 0 1.328461 -2.147060 0.344211 14 1 0 1.112954 -1.300218 -1.260862 15 1 0 -1.112954 -1.300218 -1.260862 16 1 0 -1.328461 -2.147060 0.344211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393231 0.000000 3 C 2.440272 1.393231 0.000000 4 C 3.290014 2.871458 2.206640 0.000000 5 C 2.871458 2.856912 2.871458 1.393231 0.000000 6 C 2.206640 2.871458 3.290014 2.440272 1.393231 7 H 1.086989 2.150448 3.414728 4.186076 3.494999 8 H 2.125767 1.091137 2.125767 3.412633 3.227702 9 H 3.412633 3.227702 3.412633 2.125767 1.091137 10 H 2.468405 3.308624 3.526867 2.743541 2.141908 11 H 2.654131 3.494999 4.186076 3.414728 2.150448 12 H 1.086851 2.141908 2.743541 3.526867 3.308624 13 H 3.414728 2.150448 1.086989 2.654131 3.494999 14 H 2.743541 2.141908 1.086851 2.468405 3.308624 15 H 3.526867 3.308624 2.468405 1.086851 2.141908 16 H 4.186076 3.494999 2.654131 1.086989 2.150448 6 7 8 9 10 6 C 0.000000 7 H 2.654131 0.000000 8 H 3.412633 2.448988 0.000000 9 H 2.125767 3.818256 3.229880 0.000000 10 H 1.086851 3.042023 4.084342 3.080979 0.000000 11 H 1.086989 2.656921 3.818256 2.448988 1.827524 12 H 2.468405 1.827524 3.080979 4.084342 2.225908 13 H 4.186076 4.294120 2.448988 3.818256 4.518903 14 H 3.526867 3.808730 3.080979 4.084342 3.423000 15 H 2.743541 4.518903 4.084342 3.080979 2.600436 16 H 3.414728 5.049623 3.818256 2.448988 3.808730 11 12 13 14 15 11 H 0.000000 12 H 3.042023 0.000000 13 H 5.049623 3.808730 0.000000 14 H 4.518903 2.600436 1.827524 0.000000 15 H 3.808730 3.423000 3.042023 2.225908 0.000000 16 H 4.294120 4.518903 2.656921 3.042023 1.827524 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220136 1.103320 0.177008 2 6 0 0.000000 1.428456 -0.411759 3 6 0 -1.220136 1.103320 0.177008 4 6 0 -1.220136 -1.103320 0.177008 5 6 0 0.000000 -1.428456 -0.411759 6 6 0 1.220136 -1.103320 0.177008 7 1 0 2.147060 1.328461 -0.344211 8 1 0 0.000000 1.614940 -1.486842 9 1 0 0.000000 -1.614940 -1.486842 10 1 0 1.300218 -1.112954 1.260862 11 1 0 2.147060 -1.328461 -0.344211 12 1 0 1.300218 1.112954 1.260862 13 1 0 -2.147060 1.328461 -0.344211 14 1 0 -1.300218 1.112954 1.260862 15 1 0 -1.300218 -1.112954 1.260862 16 1 0 -2.147060 -1.328461 -0.344211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421963 3.5671128 2.2803271 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1459174369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=23377990. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75758 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43520 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60699 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01947 2.05461 2.05799 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17971 2.25902 2.25985 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76023 2.81149 2.85094 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566545 -0.042818 -0.021190 -0.023314 0.107708 2 C 0.566545 4.723789 0.566545 -0.023314 -0.041569 -0.023314 3 C -0.042818 0.566545 5.092617 0.107708 -0.023314 -0.021190 4 C -0.021190 -0.023314 0.107708 5.092617 0.566545 -0.042818 5 C -0.023314 -0.041569 -0.023314 0.566545 4.723789 0.566545 6 C 0.107708 -0.023314 -0.021190 -0.042818 0.566545 5.092617 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001182 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001182 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567531 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575631 -0.041537 -0.003860 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567531 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003860 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001182 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567531 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575631 -0.003860 0.000861 15 H 0.000861 -0.003860 0.575631 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567531 Mulliken charges: 1 1 C -0.338319 2 C -0.020185 3 C -0.338319 4 C -0.338319 5 C -0.020185 6 C -0.338319 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096874 3 C -0.048437 4 C -0.048437 5 C 0.096874 6 C -0.048437 Electronic spatial extent (au): = 605.5380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5687 YY= -42.4844 ZZ= -35.6115 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3195 YY= -4.5962 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5455 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5298 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1239 YYYY= -436.1355 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4766 XXZZ= -70.2660 YYZZ= -79.0154 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251459174369D+02 E-N=-9.924392405145D+02 KE= 2.321693858419D+02 Symmetry A1 KE= 7.471329640202D+01 Symmetry A2 KE= 3.981796563587D+01 Symmetry B1 KE= 4.133575853933D+01 Symmetry B2 KE= 7.630236526467D+01 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 0.000003836 0.000002788 -0.000002087 2 6 0.000007891 0.000000000 0.000007736 3 6 0.000003836 -0.000002788 -0.000002087 4 6 -0.000003836 -0.000002788 -0.000002087 5 6 -0.000007891 0.000000000 0.000007736 6 6 -0.000003836 0.000002788 -0.000002087 7 1 -0.000000299 -0.000005880 -0.000002857 8 1 -0.000001403 0.000000000 -0.000008469 9 1 0.000001403 0.000000000 -0.000008469 10 1 -0.000001752 -0.000000862 0.000005311 11 1 0.000000299 -0.000005880 -0.000002857 12 1 0.000001752 -0.000000862 0.000005311 13 1 -0.000000299 0.000005880 -0.000002857 14 1 0.000001752 0.000000862 0.000005311 15 1 -0.000001752 0.000000862 0.000005311 16 1 0.000000299 0.000005880 -0.000002857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008469 RMS 0.000004078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008585 RMS 0.000002480 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00569 0.01221 0.02257 0.02290 0.03205 Eigenvalues --- 0.03415 0.03529 0.03797 0.04366 0.04379 Eigenvalues --- 0.04709 0.04740 0.05466 0.06105 0.06887 Eigenvalues --- 0.06895 0.06979 0.07728 0.07737 0.07883 Eigenvalues --- 0.08641 0.08832 0.09144 0.11201 0.14723 Eigenvalues --- 0.15206 0.15284 0.19844 0.32102 0.32410 Eigenvalues --- 0.34682 0.34682 0.35163 0.35163 0.35163 Eigenvalues --- 0.35163 0.35178 0.35178 0.38743 0.44224 Eigenvalues --- 0.45833 0.46761 RFO step: Lambda= 0.00000000D+00 EMin= 5.69328846D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.98D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63282 R2 4.16995 0.00001 0.00000 0.00011 0.00011 4.17006 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63282 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16995 0.00001 0.00000 0.00011 0.00011 4.17006 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63282 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63282 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R17 4.20636 0.00000 0.00000 0.00009 0.00009 4.20645 R18 4.20636 0.00000 0.00000 0.00009 0.00009 4.20645 A1 1.80634 0.00000 0.00000 0.00002 0.00002 1.80636 A2 2.08958 0.00000 0.00000 -0.00001 -0.00001 2.08958 A3 2.07589 0.00000 0.00000 -0.00001 -0.00001 2.07588 A4 1.77943 0.00000 0.00000 0.00001 0.00001 1.77944 A5 1.57966 0.00000 0.00000 0.00000 0.00000 1.57966 A6 1.99711 0.00000 0.00000 0.00000 0.00000 1.99711 A7 2.13402 0.00000 0.00000 -0.00002 -0.00002 2.13400 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 0.00002 0.00002 1.80636 A11 2.08958 0.00000 0.00000 -0.00001 -0.00001 2.08958 A12 2.07589 0.00000 0.00000 -0.00001 -0.00001 2.07588 A13 1.77943 0.00000 0.00000 0.00001 0.00001 1.77944 A14 1.57966 0.00000 0.00000 0.00000 0.00000 1.57966 A15 1.99711 0.00000 0.00000 0.00000 0.00000 1.99711 A16 1.80634 0.00000 0.00000 0.00002 0.00002 1.80636 A17 1.57966 0.00000 0.00000 0.00000 0.00000 1.57966 A18 1.77943 0.00000 0.00000 0.00001 0.00001 1.77944 A19 2.07589 0.00000 0.00000 -0.00001 -0.00001 2.07588 A20 2.08958 0.00000 0.00000 -0.00001 -0.00001 2.08958 A21 1.99711 0.00000 0.00000 0.00000 0.00000 1.99711 A22 2.13402 0.00000 0.00000 -0.00002 -0.00002 2.13400 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 0.00002 0.00002 1.80636 A26 1.57966 0.00000 0.00000 0.00000 0.00000 1.57966 A27 1.77943 0.00000 0.00000 0.00001 0.00001 1.77944 A28 2.07589 0.00000 0.00000 -0.00001 -0.00001 2.07588 A29 2.08958 0.00000 0.00000 -0.00001 -0.00001 2.08958 A30 1.99711 0.00000 0.00000 0.00000 0.00000 1.99711 A31 1.56193 0.00000 0.00000 0.00000 0.00000 1.56194 A32 1.56193 0.00000 0.00000 0.00000 0.00000 1.56194 A33 1.56193 0.00000 0.00000 0.00000 0.00000 1.56194 A34 1.56193 0.00000 0.00000 0.00000 0.00000 1.56194 D1 1.12034 0.00000 0.00000 -0.00003 -0.00003 1.12031 D2 -1.64533 0.00000 0.00000 -0.00001 -0.00001 -1.64533 D3 3.08342 0.00000 0.00000 -0.00001 -0.00001 3.08341 D4 0.31776 0.00000 0.00000 0.00002 0.00002 0.31777 D5 -0.59407 0.00000 0.00000 -0.00003 -0.00003 -0.59410 D6 2.92345 0.00000 0.00000 -0.00001 -0.00001 2.92344 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D9 2.17976 0.00000 0.00000 0.00001 0.00001 2.17977 D10 -2.17976 0.00000 0.00000 -0.00001 -0.00001 -2.17977 D11 2.00929 0.00000 0.00000 0.00000 0.00000 2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 0.00000 0.00000 -2.00929 D16 1.84583 0.00000 0.00000 0.00002 0.00002 1.84585 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80443 0.00000 0.00000 -0.00001 -0.00001 -1.80444 D19 -1.12034 0.00000 0.00000 0.00003 0.00003 -1.12031 D20 -3.08342 0.00000 0.00000 0.00001 0.00001 -3.08341 D21 0.59407 0.00000 0.00000 0.00003 0.00003 0.59410 D22 1.64533 0.00000 0.00000 0.00001 0.00001 1.64533 D23 -0.31776 0.00000 0.00000 -0.00002 -0.00002 -0.31777 D24 -2.92345 0.00000 0.00000 0.00001 0.00001 -2.92344 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D27 -2.17976 0.00000 0.00000 -0.00001 -0.00001 -2.17977 D28 2.17976 0.00000 0.00000 0.00001 0.00001 2.17977 D29 -2.00929 0.00000 0.00000 0.00000 0.00000 -2.00929 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00929 0.00000 0.00000 0.00000 0.00000 2.00929 D34 -1.84583 0.00000 0.00000 -0.00002 -0.00002 -1.84585 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80443 0.00000 0.00000 0.00001 0.00001 1.80444 D37 1.12034 0.00000 0.00000 -0.00003 -0.00003 1.12031 D38 -1.64533 0.00000 0.00000 -0.00001 -0.00001 -1.64533 D39 -0.59407 0.00000 0.00000 -0.00003 -0.00003 -0.59410 D40 2.92345 0.00000 0.00000 -0.00001 -0.00001 2.92344 D41 3.08342 0.00000 0.00000 -0.00001 -0.00001 3.08341 D42 0.31776 0.00000 0.00000 0.00002 0.00002 0.31777 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84583 0.00000 0.00000 0.00002 0.00002 1.84585 D45 -1.80443 0.00000 0.00000 -0.00001 -0.00001 -1.80444 D46 -1.12034 0.00000 0.00000 0.00003 0.00003 -1.12031 D47 0.59407 0.00000 0.00000 0.00003 0.00003 0.59410 D48 -3.08342 0.00000 0.00000 0.00001 0.00001 -3.08341 D49 1.64533 0.00000 0.00000 0.00001 0.00001 1.64533 D50 -2.92345 0.00000 0.00000 0.00001 0.00001 -2.92344 D51 -0.31776 0.00000 0.00000 -0.00002 -0.00002 -0.31777 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84583 0.00000 0.00000 -0.00002 -0.00002 -1.84585 D54 1.80443 0.00000 0.00000 0.00001 0.00001 1.80444 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000127 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-2.038630D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2259 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4955 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9395 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5079 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4259 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4955 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9395 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9538 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5079 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4259 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4955 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5079 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9538 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9395 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4259 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4955 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5079 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9538 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9395 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7244 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4259 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4921 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4921 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4921 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4921 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1905 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2704 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.667 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2061 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0377 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5014 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9849 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8912 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8912 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1238 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9849 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1238 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7582 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3865 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1905 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.667 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0377 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2704 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2061 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5014 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9849 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8912 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8912 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1238 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9849 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1238 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7582 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3865 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1905 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2704 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0377 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5014 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.667 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2061 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7582 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3865 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1905 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0377 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.667 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2704 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5014 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2061 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7582 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3865 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103320 1.220136 -0.177008 2 6 0 1.428456 0.000000 0.411759 3 6 0 1.103320 -1.220136 -0.177008 4 6 0 -1.103320 -1.220136 -0.177008 5 6 0 -1.428456 0.000000 0.411759 6 6 0 -1.103320 1.220136 -0.177008 7 1 0 1.328461 2.147060 0.344211 8 1 0 1.614940 0.000000 1.486842 9 1 0 -1.614940 0.000000 1.486842 10 1 0 -1.112954 1.300218 -1.260862 11 1 0 -1.328461 2.147060 0.344211 12 1 0 1.112954 1.300218 -1.260862 13 1 0 1.328461 -2.147060 0.344211 14 1 0 1.112954 -1.300218 -1.260862 15 1 0 -1.112954 -1.300218 -1.260862 16 1 0 -1.328461 -2.147060 0.344211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393231 0.000000 3 C 2.440272 1.393231 0.000000 4 C 3.290014 2.871458 2.206640 0.000000 5 C 2.871458 2.856912 2.871458 1.393231 0.000000 6 C 2.206640 2.871458 3.290014 2.440272 1.393231 7 H 1.086989 2.150448 3.414728 4.186076 3.494999 8 H 2.125767 1.091137 2.125767 3.412633 3.227702 9 H 3.412633 3.227702 3.412633 2.125767 1.091137 10 H 2.468405 3.308624 3.526867 2.743541 2.141908 11 H 2.654131 3.494999 4.186076 3.414728 2.150448 12 H 1.086851 2.141908 2.743541 3.526867 3.308624 13 H 3.414728 2.150448 1.086989 2.654131 3.494999 14 H 2.743541 2.141908 1.086851 2.468405 3.308624 15 H 3.526867 3.308624 2.468405 1.086851 2.141908 16 H 4.186076 3.494999 2.654131 1.086989 2.150448 6 7 8 9 10 6 C 0.000000 7 H 2.654131 0.000000 8 H 3.412633 2.448988 0.000000 9 H 2.125767 3.818256 3.229880 0.000000 10 H 1.086851 3.042023 4.084342 3.080979 0.000000 11 H 1.086989 2.656921 3.818256 2.448988 1.827524 12 H 2.468405 1.827524 3.080979 4.084342 2.225908 13 H 4.186076 4.294120 2.448988 3.818256 4.518903 14 H 3.526867 3.808730 3.080979 4.084342 3.423000 15 H 2.743541 4.518903 4.084342 3.080979 2.600436 16 H 3.414728 5.049623 3.818256 2.448988 3.808730 11 12 13 14 15 11 H 0.000000 12 H 3.042023 0.000000 13 H 5.049623 3.808730 0.000000 14 H 4.518903 2.600436 1.827524 0.000000 15 H 3.808730 3.423000 3.042023 2.225908 0.000000 16 H 4.294120 4.518903 2.656921 3.042023 1.827524 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220136 1.103320 0.177008 2 6 0 0.000000 1.428456 -0.411759 3 6 0 -1.220136 1.103320 0.177008 4 6 0 -1.220136 -1.103320 0.177008 5 6 0 0.000000 -1.428456 -0.411759 6 6 0 1.220136 -1.103320 0.177008 7 1 0 2.147060 1.328461 -0.344211 8 1 0 0.000000 1.614940 -1.486842 9 1 0 0.000000 -1.614940 -1.486842 10 1 0 1.300218 -1.112954 1.260862 11 1 0 2.147060 -1.328461 -0.344211 12 1 0 1.300218 1.112954 1.260862 13 1 0 -2.147060 1.328461 -0.344211 14 1 0 -1.300218 1.112954 1.260862 15 1 0 -1.300218 -1.112954 1.260862 16 1 0 -2.147060 -1.328461 -0.344211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421963 3.5671128 2.2803271 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RB3LYP|6-31G(d)|C6H10|PN813|21-Oct -2015|0||# freq rb3lyp/6-31g(d) geom=connectivity genchk opt=noeigen|| Title Card Required||0,1|C,1.10332006,1.22013614,-0.17700792|C,1.42845 597,0.,0.41175912|C,1.10332006,-1.22013614,-0.17700792|C,-1.10332006,- 1.22013614,-0.17700792|C,-1.42845597,0.,0.41175912|C,-1.10332006,1.220 13614,-0.17700792|H,1.32846063,2.14705977,0.34421106|H,1.61493995,0.,1 .48684212|H,-1.61493995,0.,1.48684212|H,-1.11295378,1.30021789,-1.2608 6197|H,-1.32846063,2.14705977,0.34421106|H,1.11295378,1.30021789,-1.26 086197|H,1.32846063,-2.14705977,0.34421106|H,1.11295378,-1.30021789,-1 .26086197|H,-1.11295378,-1.30021789,-1.26086197|H,-1.32846063,-2.14705 977,0.34421106||Version=EM64W-G09RevD.01|State=1-A1|HF=-234.5430931|RM SD=2.755e-009|RMSF=4.078e-006|Dipole=0.,0.,-0.0241233|Quadrupole=-3.41 71458,1.7245177,1.6926281,0.,0.,0.|PG=C02V [SGV(C2H2),X(C4H8)]||@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 11:58:49 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\BOAT_TS_QST2AGAINANGLE631gnew.c" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.10332006,1.22013614,-0.17700792 C,0,1.42845597,0.,0.41175912 C,0,1.10332006,-1.22013614,-0.17700792 C,0,-1.10332006,-1.22013614,-0.17700792 C,0,-1.42845597,0.,0.41175912 C,0,-1.10332006,1.22013614,-0.17700792 H,0,1.32846063,2.14705977,0.34421106 H,0,1.61493995,0.,1.48684212 H,0,-1.61493995,0.,1.48684212 H,0,-1.11295378,1.30021789,-1.26086197 H,0,-1.32846063,2.14705977,0.34421106 H,0,1.11295378,1.30021789,-1.26086197 H,0,1.32846063,-2.14705977,0.34421106 H,0,1.11295378,-1.30021789,-1.26086197 H,0,-1.11295378,-1.30021789,-1.26086197 H,0,-1.32846063,-2.14705977,0.34421106 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.2259 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4955 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7244 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9395 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9538 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5079 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4259 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2701 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1459 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1459 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4955 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7244 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9395 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9538 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5079 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4259 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4955 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5079 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9538 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9395 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7244 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4259 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2701 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1459 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1459 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4955 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5079 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9538 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9395 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7244 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4259 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 89.4921 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 89.4921 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4921 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.4921 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1905 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2704 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.667 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2061 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0377 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5014 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9849 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8912 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8912 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1238 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9849 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1238 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 105.7582 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -103.3865 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.1905 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.667 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.0377 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 94.2704 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -18.2061 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.5014 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 119.9849 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.8912 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.8912 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.1238 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -119.9849 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.1238 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -105.7582 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 103.3865 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.1905 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -94.2704 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.0377 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.5014 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.667 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 18.2061 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 105.7582 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -103.3865 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.1905 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.0377 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.667 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 94.2704 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -167.5014 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -18.2061 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -105.7582 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 103.3865 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103320 1.220136 -0.177008 2 6 0 1.428456 0.000000 0.411759 3 6 0 1.103320 -1.220136 -0.177008 4 6 0 -1.103320 -1.220136 -0.177008 5 6 0 -1.428456 0.000000 0.411759 6 6 0 -1.103320 1.220136 -0.177008 7 1 0 1.328461 2.147060 0.344211 8 1 0 1.614940 0.000000 1.486842 9 1 0 -1.614940 0.000000 1.486842 10 1 0 -1.112954 1.300218 -1.260862 11 1 0 -1.328461 2.147060 0.344211 12 1 0 1.112954 1.300218 -1.260862 13 1 0 1.328461 -2.147060 0.344211 14 1 0 1.112954 -1.300218 -1.260862 15 1 0 -1.112954 -1.300218 -1.260862 16 1 0 -1.328461 -2.147060 0.344211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393231 0.000000 3 C 2.440272 1.393231 0.000000 4 C 3.290014 2.871458 2.206640 0.000000 5 C 2.871458 2.856912 2.871458 1.393231 0.000000 6 C 2.206640 2.871458 3.290014 2.440272 1.393231 7 H 1.086989 2.150448 3.414728 4.186076 3.494999 8 H 2.125767 1.091137 2.125767 3.412633 3.227702 9 H 3.412633 3.227702 3.412633 2.125767 1.091137 10 H 2.468405 3.308624 3.526867 2.743541 2.141908 11 H 2.654131 3.494999 4.186076 3.414728 2.150448 12 H 1.086851 2.141908 2.743541 3.526867 3.308624 13 H 3.414728 2.150448 1.086989 2.654131 3.494999 14 H 2.743541 2.141908 1.086851 2.468405 3.308624 15 H 3.526867 3.308624 2.468405 1.086851 2.141908 16 H 4.186076 3.494999 2.654131 1.086989 2.150448 6 7 8 9 10 6 C 0.000000 7 H 2.654131 0.000000 8 H 3.412633 2.448988 0.000000 9 H 2.125767 3.818256 3.229880 0.000000 10 H 1.086851 3.042023 4.084342 3.080979 0.000000 11 H 1.086989 2.656921 3.818256 2.448988 1.827524 12 H 2.468405 1.827524 3.080979 4.084342 2.225908 13 H 4.186076 4.294120 2.448988 3.818256 4.518903 14 H 3.526867 3.808730 3.080979 4.084342 3.423000 15 H 2.743541 4.518903 4.084342 3.080979 2.600436 16 H 3.414728 5.049623 3.818256 2.448988 3.808730 11 12 13 14 15 11 H 0.000000 12 H 3.042023 0.000000 13 H 5.049623 3.808730 0.000000 14 H 4.518903 2.600436 1.827524 0.000000 15 H 3.808730 3.423000 3.042023 2.225908 0.000000 16 H 4.294120 4.518903 2.656921 3.042023 1.827524 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220136 1.103320 0.177008 2 6 0 0.000000 1.428456 -0.411759 3 6 0 -1.220136 1.103320 0.177008 4 6 0 -1.220136 -1.103320 0.177008 5 6 0 0.000000 -1.428456 -0.411759 6 6 0 1.220136 -1.103320 0.177008 7 1 0 2.147060 1.328461 -0.344211 8 1 0 0.000000 1.614940 -1.486842 9 1 0 0.000000 -1.614940 -1.486842 10 1 0 1.300218 -1.112954 1.260862 11 1 0 2.147060 -1.328461 -0.344211 12 1 0 1.300218 1.112954 1.260862 13 1 0 -2.147060 1.328461 -0.344211 14 1 0 -1.300218 1.112954 1.260862 15 1 0 -1.300218 -1.112954 1.260862 16 1 0 -2.147060 -1.328461 -0.344211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421963 3.5671128 2.2803271 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1459174369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\BOAT_TS_QST2AGAINANGLE631gnew.c" 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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23377990. 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(RB3LYP) = -234.543093071 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=23326266. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 1.11D+02 8.40D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 3.45D+01 1.44D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.60D+00 2.73D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.48D-02 2.29D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.10D-04 1.61D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 4.50D-07 1.05D-04. 10 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 7.27D-10 4.35D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.24D-12 1.58D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 2.00D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 122 with 18 vectors. Isotropic polarizability for W= 0.000000 69.67 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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75758 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43520 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60699 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01947 2.05461 2.05799 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17971 2.25902 2.25985 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76023 2.81149 2.85094 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092616 0.566545 -0.042818 -0.021190 -0.023314 0.107708 2 C 0.566545 4.723789 0.566545 -0.023314 -0.041569 -0.023314 3 C -0.042818 0.566545 5.092616 0.107708 -0.023314 -0.021190 4 C -0.021190 -0.023314 0.107708 5.092616 0.566545 -0.042818 5 C -0.023314 -0.041569 -0.023314 0.566545 4.723789 0.566545 6 C 0.107708 -0.023314 -0.021190 -0.042818 0.566545 5.092616 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001182 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001182 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567531 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575631 -0.041537 -0.003860 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567531 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003860 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001182 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567531 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575631 -0.003860 0.000861 15 H 0.000861 -0.003860 0.575631 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567531 Mulliken charges: 1 1 C -0.338319 2 C -0.020185 3 C -0.338319 4 C -0.338319 5 C -0.020185 6 C -0.338319 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096874 3 C -0.048437 4 C -0.048437 5 C 0.096874 6 C -0.048437 APT charges: 1 1 C 0.081455 2 C -0.122095 3 C 0.081455 4 C 0.081455 5 C -0.122095 6 C 0.081455 7 H -0.008569 8 H 0.004152 9 H 0.004152 10 H -0.013914 11 H -0.008569 12 H -0.013914 13 H -0.008569 14 H -0.013914 15 H -0.013914 16 H -0.008569 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058972 2 C -0.117943 3 C 0.058972 4 C 0.058972 5 C -0.117943 6 C 0.058972 Electronic spatial extent (au): = 605.5380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5687 YY= -42.4844 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3195 YY= -4.5962 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5455 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5298 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1240 YYYY= -436.1355 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4766 XXZZ= -70.2660 YYZZ= -79.0154 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251459174369D+02 E-N=-9.924392383353D+02 KE= 2.321693851331D+02 Symmetry A1 KE= 7.471329620818D+01 Symmetry A2 KE= 3.981796550346D+01 Symmetry B1 KE= 4.133575835915D+01 Symmetry B2 KE= 7.630236506232D+01 Exact polarizability: 80.965 0.000 72.802 0.000 0.000 55.245 Approx polarizability: 140.154 0.000 124.886 0.000 0.000 81.667 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 --- -530.3595 -8.4706 -0.0012 -0.0010 -0.0007 15.4530 Low frequencies --- 17.5974 135.6065 261.7004 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.2073847 4.5751975 0.5198253 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 B1 A2 A1 Frequencies -- -530.3595 135.5507 261.7004 Red. masses -- 9.1577 2.2437 6.7701 Frc consts -- 1.5177 0.0243 0.2732 IR Inten -- 0.3357 0.0000 0.2875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.43 -0.01 -0.04 -0.01 0.16 0.01 0.35 0.01 2 6 0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.14 -0.03 3 6 -0.03 -0.43 0.01 -0.04 0.01 -0.16 -0.01 0.35 0.01 4 6 -0.03 0.43 0.01 0.04 0.01 0.16 -0.01 -0.35 0.01 5 6 0.06 0.00 0.00 -0.04 0.00 0.00 0.00 -0.14 -0.03 6 6 -0.03 -0.43 -0.01 0.04 -0.01 -0.16 0.01 -0.35 0.01 7 1 0.01 0.20 -0.02 0.04 0.04 0.33 0.02 0.28 0.01 8 1 0.02 0.00 0.00 0.19 0.00 0.00 0.00 0.20 -0.01 9 1 0.02 0.00 0.00 -0.19 0.00 0.00 0.00 -0.20 -0.01 10 1 -0.03 0.15 -0.02 0.22 -0.11 -0.17 -0.02 -0.14 0.01 11 1 0.01 -0.20 -0.02 -0.04 0.04 -0.33 0.02 -0.28 0.01 12 1 -0.03 -0.15 -0.02 -0.22 -0.11 0.17 -0.02 0.14 0.01 13 1 0.01 -0.20 0.02 0.04 -0.04 -0.33 -0.02 0.28 0.01 14 1 -0.03 0.15 0.02 -0.22 0.11 -0.17 0.02 0.14 0.01 15 1 -0.03 -0.15 0.02 0.22 0.11 0.17 0.02 -0.14 0.01 16 1 0.01 0.20 0.02 -0.04 -0.04 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 B2 Frequencies -- 339.3023 384.8849 401.5901 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2891 1.9970 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.05 0.00 0.07 0.09 0.09 0.01 -0.03 2 6 0.13 0.00 0.00 0.00 -0.15 -0.01 0.00 -0.03 0.12 3 6 0.16 -0.21 -0.05 0.00 0.07 0.09 -0.09 0.01 -0.03 4 6 -0.16 -0.21 0.05 0.00 0.07 -0.09 0.09 0.01 0.03 5 6 -0.13 0.00 0.00 0.00 -0.15 0.01 0.00 -0.03 -0.12 6 6 -0.16 0.21 -0.05 0.00 0.07 -0.09 -0.09 0.01 0.03 7 1 0.15 0.24 0.04 0.00 0.02 0.08 -0.04 -0.02 -0.28 8 1 0.17 0.00 0.00 0.00 -0.53 -0.08 0.00 -0.11 0.10 9 1 -0.17 0.00 0.00 0.00 -0.53 0.08 0.00 -0.11 -0.10 10 1 -0.16 0.21 -0.05 0.05 0.25 -0.09 -0.37 0.08 0.05 11 1 -0.15 0.24 -0.04 0.00 0.02 -0.08 0.04 -0.02 0.28 12 1 0.16 0.21 0.05 -0.05 0.25 0.09 0.37 0.08 -0.05 13 1 0.15 -0.24 -0.04 0.00 0.02 0.08 0.04 -0.02 -0.28 14 1 0.16 -0.21 -0.05 0.05 0.25 0.09 -0.37 0.08 -0.05 15 1 -0.16 -0.21 0.05 -0.05 0.25 -0.09 0.37 0.08 0.05 16 1 -0.15 -0.24 0.04 0.00 0.02 -0.08 -0.04 -0.02 0.28 7 8 9 A1 A1 A1 Frequencies -- 403.9623 437.1299 747.4705 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.09 0.03 -0.02 -0.03 0.00 0.01 2 6 0.00 0.16 0.12 0.00 -0.11 0.08 0.00 0.13 0.00 3 6 -0.04 -0.04 -0.05 -0.09 0.03 -0.02 0.03 0.00 0.01 4 6 -0.04 0.04 -0.05 -0.09 -0.03 -0.02 0.03 0.00 0.01 5 6 0.00 -0.16 0.12 0.00 0.11 0.08 0.00 -0.13 0.00 6 6 0.04 0.04 -0.05 0.09 -0.03 -0.02 -0.03 0.00 0.01 7 1 -0.02 0.07 -0.12 -0.03 -0.01 -0.25 -0.02 -0.38 -0.13 8 1 0.00 0.49 0.17 0.00 -0.30 0.05 0.00 -0.23 -0.06 9 1 0.00 -0.49 0.17 0.00 0.30 0.05 0.00 0.23 -0.06 10 1 0.19 0.17 -0.06 0.32 -0.11 -0.04 0.08 -0.22 0.01 11 1 -0.02 -0.07 -0.12 -0.03 0.01 -0.25 -0.02 0.38 -0.13 12 1 0.19 -0.17 -0.06 0.32 0.11 -0.04 0.08 0.22 0.01 13 1 0.02 0.07 -0.12 0.03 -0.01 -0.25 0.02 -0.38 -0.13 14 1 -0.19 -0.17 -0.06 -0.32 0.11 -0.04 -0.08 0.22 0.01 15 1 -0.19 0.17 -0.06 -0.32 -0.11 -0.04 -0.08 -0.22 0.01 16 1 0.02 -0.07 -0.12 0.03 0.01 -0.25 0.02 0.38 -0.13 10 11 12 B2 B1 B1 Frequencies -- 769.4235 783.1764 831.6870 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6873 1.7003 23.3332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 0.01 -0.02 -0.04 -0.03 0.00 -0.02 2 6 0.00 0.13 0.01 0.01 0.00 0.00 0.05 0.00 0.00 3 6 0.03 -0.03 0.02 0.01 0.02 0.04 -0.03 0.00 0.02 4 6 -0.03 -0.03 -0.02 0.01 -0.02 0.04 -0.03 0.00 0.02 5 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.05 0.00 0.00 6 6 0.03 -0.03 -0.02 0.01 0.02 -0.04 -0.03 0.00 -0.02 7 1 0.01 -0.39 -0.06 0.07 0.28 0.19 0.06 -0.38 -0.02 8 1 0.00 -0.35 -0.08 -0.06 0.00 0.00 0.07 0.00 0.00 9 1 0.00 -0.35 0.08 -0.06 0.00 0.00 0.07 0.00 0.00 10 1 -0.03 0.14 -0.02 -0.19 0.30 -0.03 -0.05 0.30 -0.02 11 1 -0.01 -0.39 0.06 0.07 -0.28 0.19 0.06 0.38 -0.02 12 1 0.03 0.14 0.02 -0.19 -0.30 -0.03 -0.05 -0.30 -0.02 13 1 -0.01 -0.39 -0.06 0.07 -0.28 -0.19 0.06 0.38 0.02 14 1 -0.03 0.14 0.02 -0.19 0.30 0.03 -0.05 0.30 0.02 15 1 0.03 0.14 -0.02 -0.19 -0.30 0.03 -0.05 -0.30 0.02 16 1 0.01 -0.39 0.06 0.07 0.28 -0.19 0.06 -0.38 0.02 13 14 15 A2 A2 A1 Frequencies -- 864.8988 960.6704 981.8988 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 -0.01 -0.01 0.03 0.02 -0.04 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 0.01 3 6 -0.02 0.00 -0.06 -0.01 0.01 -0.03 -0.02 -0.04 -0.01 4 6 0.02 0.00 0.06 0.01 0.01 0.03 -0.02 0.04 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.01 6 6 0.02 0.00 -0.06 0.01 -0.01 -0.03 0.02 0.04 -0.01 7 1 -0.08 -0.30 -0.17 -0.17 0.20 -0.16 -0.02 0.35 0.07 8 1 0.11 0.00 0.00 0.22 0.00 0.00 0.00 -0.27 -0.06 9 1 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.27 -0.06 10 1 -0.16 0.29 -0.04 -0.28 -0.22 -0.01 -0.02 -0.28 0.00 11 1 0.08 -0.30 0.17 0.17 0.20 0.16 -0.02 -0.35 0.07 12 1 0.16 0.29 0.04 0.28 -0.22 0.01 -0.02 0.28 0.00 13 1 -0.08 0.30 0.17 -0.17 -0.20 0.16 0.02 0.35 0.07 14 1 0.16 -0.29 -0.04 0.28 0.22 -0.01 0.02 0.28 0.00 15 1 -0.16 -0.29 0.04 -0.28 0.22 0.01 0.02 -0.28 0.00 16 1 0.08 0.30 -0.17 0.17 -0.20 -0.16 0.02 -0.35 0.07 16 17 18 B1 B2 A2 Frequencies -- 989.3998 1013.0457 1020.1654 Red. masses -- 1.0831 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2427 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.04 0.07 0.01 0.01 -0.07 0.00 2 6 0.00 0.00 0.00 0.00 -0.05 -0.04 0.01 0.00 0.00 3 6 -0.02 0.01 -0.03 -0.04 0.07 0.01 0.01 0.07 0.00 4 6 -0.02 -0.01 -0.03 0.04 0.07 -0.01 -0.01 0.07 0.00 5 6 0.00 0.00 0.00 0.00 -0.05 0.04 -0.01 0.00 0.00 6 6 -0.02 0.01 0.03 -0.04 0.07 -0.01 -0.01 -0.07 0.00 7 1 -0.17 0.16 -0.16 0.15 -0.37 0.03 -0.07 0.33 0.03 8 1 0.27 0.00 0.00 0.00 0.20 0.01 0.01 0.00 0.00 9 1 0.27 0.00 0.00 0.00 0.20 -0.01 -0.01 0.00 0.00 10 1 0.27 0.24 0.01 -0.01 -0.25 -0.01 0.01 0.36 -0.01 11 1 -0.17 -0.16 -0.16 -0.15 -0.37 -0.03 0.07 0.33 -0.03 12 1 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 0.01 13 1 -0.17 -0.16 0.16 -0.15 -0.37 0.03 -0.07 -0.33 -0.03 14 1 0.27 0.24 -0.01 -0.01 -0.25 0.01 -0.01 -0.36 -0.01 15 1 0.27 -0.24 -0.01 0.01 -0.25 -0.01 0.01 -0.36 0.01 16 1 -0.17 0.16 0.16 0.15 -0.37 -0.03 0.07 -0.33 0.03 19 20 21 A1 B2 A1 Frequencies -- 1037.4157 1040.7520 1080.0394 Red. masses -- 1.4364 1.4134 1.3459 Frc consts -- 0.9108 0.9020 0.9250 IR Inten -- 0.1735 42.6375 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.02 -0.08 0.01 0.03 0.08 -0.01 0.01 2 6 0.00 -0.05 0.00 0.00 -0.06 -0.01 0.00 -0.03 -0.05 3 6 0.09 -0.01 0.02 0.08 0.01 0.03 -0.08 -0.01 0.01 4 6 0.09 0.01 0.02 -0.08 0.01 -0.03 -0.08 0.01 0.01 5 6 0.00 0.05 0.00 0.00 -0.06 0.01 0.00 0.03 -0.05 6 6 -0.09 0.01 0.02 0.08 0.01 -0.03 0.08 0.01 0.01 7 1 -0.25 0.11 -0.21 -0.18 -0.13 -0.20 0.16 -0.13 0.10 8 1 0.00 0.34 0.07 0.00 0.45 0.09 0.00 0.43 0.03 9 1 0.00 -0.34 0.07 0.00 0.45 -0.09 0.00 -0.43 0.03 10 1 0.08 -0.24 0.00 -0.07 0.20 -0.01 -0.03 -0.31 0.03 11 1 -0.25 -0.11 -0.21 0.18 -0.13 0.20 0.16 0.13 0.10 12 1 0.08 0.24 0.00 0.07 0.20 0.01 -0.03 0.31 0.03 13 1 0.25 0.11 -0.21 0.18 -0.13 -0.20 -0.16 -0.13 0.10 14 1 -0.08 0.24 0.00 -0.07 0.20 0.01 0.03 0.31 0.03 15 1 -0.08 -0.24 0.00 0.07 0.20 -0.01 0.03 -0.31 0.03 16 1 0.25 -0.11 -0.21 -0.18 -0.13 0.20 -0.16 0.13 0.10 22 23 24 B2 B1 B2 Frequencies -- 1081.2983 1284.8479 1286.6881 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2330 0.8668 0.2277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 -0.04 -0.01 -0.05 -0.04 0.03 -0.09 2 6 0.00 0.00 0.01 0.09 0.00 0.00 0.00 -0.05 0.17 3 6 0.08 0.04 0.00 -0.04 0.01 0.05 0.04 0.03 -0.09 4 6 -0.08 0.04 0.00 -0.04 -0.01 0.05 -0.04 0.03 0.09 5 6 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 -0.05 -0.17 6 6 0.08 0.04 0.00 -0.04 0.01 -0.05 0.04 0.03 0.09 7 1 -0.18 0.06 -0.16 -0.07 0.06 -0.06 0.02 -0.12 -0.02 8 1 0.00 -0.28 -0.03 0.56 0.00 0.00 0.00 -0.06 0.18 9 1 0.00 -0.28 0.03 0.56 0.00 0.00 0.00 -0.06 -0.18 10 1 -0.09 -0.37 0.02 -0.21 -0.18 -0.04 0.43 0.04 0.07 11 1 0.18 0.06 0.16 -0.07 -0.06 -0.06 -0.02 -0.12 0.02 12 1 0.09 -0.37 -0.02 -0.21 0.18 -0.04 -0.43 0.04 -0.07 13 1 0.18 0.06 -0.16 -0.07 -0.06 0.06 -0.02 -0.12 -0.02 14 1 -0.09 -0.37 -0.02 -0.21 -0.18 0.04 0.43 0.04 -0.07 15 1 0.09 -0.37 0.02 -0.21 0.18 0.04 -0.43 0.04 0.07 16 1 -0.18 0.06 0.16 -0.07 0.06 0.06 0.02 -0.12 0.02 25 26 27 A1 A2 B1 Frequencies -- 1293.9524 1305.2605 1447.7184 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5668 0.0000 4.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.09 -0.04 0.02 -0.05 -0.01 -0.01 0.03 2 6 0.00 -0.04 0.17 0.05 0.00 0.00 0.11 0.00 0.00 3 6 0.02 0.02 -0.09 -0.04 -0.02 0.05 -0.01 0.01 -0.03 4 6 0.02 -0.02 -0.09 0.04 -0.02 -0.05 -0.01 -0.01 -0.03 5 6 0.00 0.04 0.17 -0.05 0.00 0.00 0.11 0.00 0.00 6 6 -0.02 -0.02 -0.09 0.04 0.02 0.05 -0.01 0.01 0.03 7 1 0.04 -0.09 0.01 -0.03 -0.01 -0.05 -0.20 0.06 -0.27 8 1 0.00 -0.03 0.17 0.63 0.00 0.00 -0.41 0.00 0.00 9 1 0.00 0.03 0.17 -0.63 0.00 0.00 -0.41 0.00 0.00 10 1 -0.41 -0.16 -0.06 0.19 0.04 0.05 -0.20 0.02 0.03 11 1 0.04 0.09 0.01 0.03 -0.01 0.05 -0.20 -0.06 -0.27 12 1 -0.41 0.16 -0.06 -0.19 0.04 -0.05 -0.20 -0.02 0.03 13 1 -0.04 -0.09 0.01 -0.03 0.01 0.05 -0.20 -0.06 0.27 14 1 0.41 0.16 -0.06 -0.19 -0.04 0.05 -0.20 0.02 -0.03 15 1 0.41 -0.16 -0.06 0.19 -0.04 -0.05 -0.20 -0.02 -0.03 16 1 -0.04 0.09 0.01 0.03 0.01 -0.05 -0.20 0.06 0.27 28 29 30 A2 B2 A1 Frequencies -- 1460.1369 1542.4942 1556.7205 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3409 5.4703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.07 -0.01 0.04 -0.06 0.01 -0.04 2 6 -0.08 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.03 3 6 -0.01 0.01 0.02 -0.07 -0.01 0.04 0.06 0.01 -0.04 4 6 0.01 0.01 -0.02 0.07 -0.01 -0.04 0.06 -0.01 -0.04 5 6 0.08 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.03 6 6 0.01 -0.01 0.02 -0.07 -0.01 -0.04 -0.06 -0.01 -0.04 7 1 0.19 -0.03 0.31 -0.16 0.03 -0.34 0.16 -0.02 0.33 8 1 0.24 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 9 1 -0.24 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 10 1 -0.28 0.05 0.03 0.31 -0.05 -0.07 0.31 -0.07 -0.06 11 1 -0.19 -0.03 -0.31 0.16 0.03 0.34 0.16 0.02 0.33 12 1 0.28 0.05 -0.03 -0.31 -0.05 0.07 0.31 0.07 -0.06 13 1 0.19 0.03 -0.31 0.16 0.03 -0.34 -0.16 -0.02 0.33 14 1 0.28 -0.05 0.03 0.31 -0.05 0.07 -0.31 0.07 -0.06 15 1 -0.28 -0.05 -0.03 -0.31 -0.05 -0.07 -0.31 -0.07 -0.06 16 1 -0.19 0.03 0.31 -0.16 0.03 0.34 -0.16 0.02 0.33 31 32 33 B1 A2 B2 Frequencies -- 1575.2177 1639.2791 3134.9676 Red. masses -- 1.8793 3.4707 1.0843 Frc consts -- 2.7474 5.4951 6.2788 IR Inten -- 0.2023 0.0000 8.5656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.03 0.14 -0.02 0.04 0.01 0.00 0.00 2 6 0.14 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 0.06 3 6 -0.09 0.01 0.03 0.14 0.02 -0.04 -0.01 0.00 0.00 4 6 -0.09 -0.01 0.03 -0.14 0.02 0.04 0.01 0.00 0.00 5 6 0.14 0.00 0.00 0.26 0.00 0.00 0.00 -0.01 -0.06 6 6 -0.09 0.01 -0.03 -0.14 -0.02 -0.04 -0.01 0.00 0.00 7 1 0.05 0.05 0.26 0.01 -0.01 -0.20 -0.10 -0.02 0.06 8 1 -0.27 0.00 0.00 0.35 0.00 0.00 0.00 0.12 -0.67 9 1 -0.27 0.00 0.00 -0.35 0.00 0.00 0.00 0.12 0.67 10 1 0.33 -0.09 -0.06 0.29 -0.02 -0.09 0.00 0.00 0.03 11 1 0.05 -0.05 0.26 -0.01 -0.01 0.20 0.10 -0.02 -0.06 12 1 0.33 0.09 -0.06 -0.29 -0.02 0.09 0.00 0.00 -0.03 13 1 0.05 -0.05 -0.26 0.01 0.01 0.20 0.10 -0.02 0.06 14 1 0.33 -0.09 0.06 -0.29 0.02 -0.09 0.00 0.00 -0.03 15 1 0.33 0.09 0.06 0.29 0.02 0.09 0.00 0.00 0.03 16 1 0.05 0.05 -0.26 -0.01 0.01 -0.20 -0.10 -0.02 -0.06 34 35 36 A1 A2 B2 Frequencies -- 3138.1727 3147.7983 3151.7734 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1780 6.2128 IR Inten -- 33.3436 0.0000 10.7345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.00 0.02 0.03 0.00 0.02 2 6 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 0.00 0.03 0.00 -0.02 -0.03 0.00 0.02 4 6 0.01 0.00 0.00 -0.03 0.00 0.02 0.03 0.00 -0.02 5 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 -0.02 7 1 0.09 0.02 -0.05 -0.26 -0.06 0.16 -0.25 -0.06 0.15 8 1 0.00 -0.12 0.68 0.00 0.00 0.00 0.00 -0.02 0.12 9 1 0.00 0.12 0.68 0.00 0.00 0.00 0.00 -0.02 -0.12 10 1 0.00 0.00 0.01 0.02 0.00 0.39 0.02 0.01 0.39 11 1 0.09 -0.02 -0.05 0.26 -0.06 -0.16 0.25 -0.06 -0.15 12 1 0.00 0.00 0.01 -0.02 0.00 -0.39 -0.02 0.01 -0.39 13 1 -0.09 0.02 -0.05 -0.26 0.06 -0.16 0.25 -0.06 0.15 14 1 0.00 0.00 0.01 -0.02 0.00 0.39 0.02 0.01 -0.39 15 1 0.00 0.00 0.01 0.02 0.00 -0.39 -0.02 0.01 0.39 16 1 -0.09 -0.02 -0.05 0.26 0.06 0.16 -0.25 -0.06 -0.15 37 38 39 B1 A1 A2 Frequencies -- 3157.2708 3162.9010 3226.1223 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5557 5.2518 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.29 -0.07 0.17 0.28 0.06 -0.17 0.33 0.08 -0.19 8 1 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 0.00 0.00 10 1 -0.02 0.00 -0.37 0.02 0.01 0.36 0.03 0.00 0.31 11 1 -0.29 0.07 0.17 0.28 -0.06 -0.17 -0.33 0.08 0.19 12 1 -0.02 0.00 -0.37 0.02 -0.01 0.36 -0.03 0.00 -0.31 13 1 -0.29 0.07 -0.17 -0.28 0.06 -0.17 0.33 -0.08 0.19 14 1 -0.02 0.00 0.37 -0.02 -0.01 0.36 -0.03 0.00 0.31 15 1 -0.02 0.00 0.37 -0.02 0.01 0.36 0.03 0.00 -0.31 16 1 -0.29 -0.07 -0.17 -0.28 -0.06 -0.17 -0.33 -0.08 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3227.2169 3237.4371 3241.2119 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8457 6.8843 6.8972 IR Inten -- 1.2064 14.5809 48.4625 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 -0.01 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 -0.01 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.01 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.07 -0.17 8 1 0.00 -0.02 0.11 0.00 0.00 0.00 0.00 0.02 -0.10 9 1 0.00 -0.02 -0.11 0.00 0.00 0.00 0.00 -0.02 -0.10 10 1 -0.03 0.00 -0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.07 -0.17 12 1 0.03 0.00 0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.07 -0.17 14 1 -0.03 0.00 0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.07 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27227 505.93893 791.43962 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21319 0.17119 0.10944 Rotational constants (GHZ): 4.44220 3.56711 2.28033 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.3 (Joules/Mol) 88.32273 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.03 376.53 488.18 553.76 577.80 (Kelvin) 581.21 628.93 1075.44 1107.03 1126.81 1196.61 1244.39 1382.19 1412.73 1423.52 1457.55 1467.79 1492.61 1497.41 1553.93 1555.75 1848.61 1851.25 1861.71 1877.98 2082.94 2100.81 2219.30 2239.77 2266.38 2358.55 4510.51 4515.12 4528.97 4534.69 4542.60 4550.70 4641.66 4643.24 4657.94 4663.38 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111996 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396007 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431097 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 75.840 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.212 Vibrational 90.520 18.557 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.305870D-51 -51.514463 -118.616435 Total V=0 0.168450D+14 13.226472 30.455076 Vib (Bot) 0.144963D-63 -63.838743 -146.994139 Vib (Bot) 1 0.150184D+01 0.176625 0.406694 Vib (Bot) 2 0.741569D+00 -0.129848 -0.298987 Vib (Bot) 3 0.547497D+00 -0.261619 -0.602399 Vib (Bot) 4 0.468155D+00 -0.329611 -0.758957 Vib (Bot) 5 0.443310D+00 -0.353293 -0.813487 Vib (Bot) 6 0.439937D+00 -0.356610 -0.821124 Vib (Bot) 7 0.396370D+00 -0.401899 -0.925406 Vib (V=0) 0.798346D+01 0.902191 2.077372 Vib (V=0) 1 0.208289D+01 0.318666 0.733755 Vib (V=0) 2 0.139439D+01 0.144383 0.332453 Vib (V=0) 3 0.124145D+01 0.093930 0.216282 Vib (V=0) 4 0.118496D+01 0.073703 0.169708 Vib (V=0) 5 0.116822D+01 0.067526 0.155485 Vib (V=0) 6 0.116599D+01 0.066695 0.153572 Vib (V=0) 7 0.113805D+01 0.056162 0.129317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.721910D+05 4.858483 11.187070 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003842 0.000002770 -0.000002088 2 6 0.000007884 0.000000000 0.000007713 3 6 0.000003842 -0.000002770 -0.000002088 4 6 -0.000003842 -0.000002770 -0.000002088 5 6 -0.000007884 0.000000000 0.000007713 6 6 -0.000003842 0.000002770 -0.000002088 7 1 -0.000000298 -0.000005879 -0.000002856 8 1 -0.000001402 0.000000000 -0.000008463 9 1 0.000001402 0.000000000 -0.000008463 10 1 -0.000001752 -0.000000861 0.000005319 11 1 0.000000298 -0.000005879 -0.000002856 12 1 0.000001752 -0.000000861 0.000005319 13 1 -0.000000298 0.000005879 -0.000002856 14 1 0.000001752 0.000000861 0.000005319 15 1 -0.000001752 0.000000861 0.000005319 16 1 0.000000298 0.000005879 -0.000002856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008463 RMS 0.000004075 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008578 RMS 0.000002481 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03040 0.00182 0.00541 0.00707 0.00940 Eigenvalues --- 0.01007 0.01247 0.01525 0.02172 0.02422 Eigenvalues --- 0.02452 0.02539 0.02634 0.02653 0.02870 Eigenvalues --- 0.04081 0.04515 0.05136 0.05194 0.05267 Eigenvalues --- 0.05757 0.05827 0.06285 0.06346 0.09648 Eigenvalues --- 0.12038 0.12238 0.16240 0.30647 0.31628 Eigenvalues --- 0.34587 0.34923 0.35773 0.35990 0.35995 Eigenvalues --- 0.36080 0.36111 0.36370 0.37294 0.39965 Eigenvalues --- 0.42966 0.51424 Eigenvalue 1 is -3.04D-02 should be greater than 0.000000 Eigenvector: R7 R2 D34 D53 D16 1 0.51635 -0.51635 0.15726 -0.15726 0.15726 D44 D24 D50 D40 D6 1 -0.15726 -0.11624 0.11624 0.11624 -0.11624 Angle between quadratic step and forces= 68.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.43D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16995 0.00001 0.00000 0.00028 0.00028 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16995 0.00001 0.00000 0.00028 0.00028 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R17 4.20636 0.00000 0.00000 0.00017 0.00017 4.20653 R18 4.20636 0.00000 0.00000 0.00017 0.00017 4.20653 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A5 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A13 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A14 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A19 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A31 1.56193 0.00000 0.00000 0.00003 0.00003 1.56196 A32 1.56193 0.00000 0.00000 0.00003 0.00003 1.56196 A33 1.56193 0.00000 0.00000 0.00003 0.00003 1.56196 A34 1.56193 0.00000 0.00000 0.00003 0.00003 1.56196 D1 1.12034 0.00000 0.00000 0.00004 0.00004 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D4 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D5 -0.59407 0.00000 0.00000 0.00008 0.00008 -0.59399 D6 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 1.84583 0.00000 0.00000 -0.00004 -0.00004 1.84579 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80443 0.00000 0.00000 0.00002 0.00002 -1.80442 D19 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D20 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D21 0.59407 0.00000 0.00000 -0.00008 -0.00008 0.59399 D22 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D23 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D24 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D27 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D28 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D29 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D34 -1.84583 0.00000 0.00000 0.00004 0.00004 -1.84579 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80443 0.00000 0.00000 -0.00002 -0.00002 1.80442 D37 1.12034 0.00000 0.00000 0.00004 0.00004 1.12038 D38 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D39 -0.59407 0.00000 0.00000 0.00008 0.00008 -0.59399 D40 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D41 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D42 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84583 0.00000 0.00000 -0.00004 -0.00004 1.84579 D45 -1.80443 0.00000 0.00000 0.00002 0.00002 -1.80442 D46 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D47 0.59407 0.00000 0.00000 -0.00008 -0.00008 0.59399 D48 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D49 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D50 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D51 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84583 0.00000 0.00000 0.00004 0.00004 -1.84579 D54 1.80443 0.00000 0.00000 -0.00002 -0.00002 1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000139 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-2.548206D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2259 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4955 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9395 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5079 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4259 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4955 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9395 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9538 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5079 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4259 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4955 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5079 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9538 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9395 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4259 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4955 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5079 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9538 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9395 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7244 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4259 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4921 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4921 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4921 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4921 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1905 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2704 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.667 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2061 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0377 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5014 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9849 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8912 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8912 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1238 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9849 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1238 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7582 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3865 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1905 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.667 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0377 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2704 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2061 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5014 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9849 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8912 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8912 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1238 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9849 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1238 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7582 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3865 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1905 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2704 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0377 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5014 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.667 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2061 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7582 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3865 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1905 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0377 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.667 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2704 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5014 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2061 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7582 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3865 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RB3LYP|6-31G(d)|C6H10|PN813|21-Oct -2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.10332006,1.22013614,-0.17700792| C,1.42845597,0.,0.41175912|C,1.10332006,-1.22013614,-0.17700792|C,-1.1 0332006,-1.22013614,-0.17700792|C,-1.42845597,0.,0.41175912|C,-1.10332 006,1.22013614,-0.17700792|H,1.32846063,2.14705977,0.34421106|H,1.6149 3995,0.,1.48684212|H,-1.61493995,0.,1.48684212|H,-1.11295378,1.3002178 9,-1.26086197|H,-1.32846063,2.14705977,0.34421106|H,1.11295378,1.30021 789,-1.26086197|H,1.32846063,-2.14705977,0.34421106|H,1.11295378,-1.30 021789,-1.26086197|H,-1.11295378,-1.30021789,-1.26086197|H,-1.32846063 ,-2.14705977,0.34421106||Version=EM64W-G09RevD.01|State=1-A1|HF=-234.5 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SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 11:59:15 2015.