Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6160. 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 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_boat_631G_opt+freq.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 1.10327 -1.22014 0.17703 C 1.42813 0.00003 -0.41199 C 1.10335 1.22011 0.1772 C -1.10335 1.22011 0.1772 C -1.42813 0.00003 -0.41199 C -1.10327 -1.22014 0.17703 H 1.32861 -2.14696 -0.34424 H 1.61356 0.00009 -1.48726 H -1.61356 0.00009 -1.48726 H -1.11362 -1.2999 1.26091 H -1.32861 -2.14696 -0.34424 H 1.11362 -1.2999 1.26091 H 1.32861 2.14702 -0.34395 H 1.11374 1.29973 1.26109 H -1.11374 1.29973 1.26109 H -1.32861 2.14702 -0.34395 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) 1.3933 estimate D2E/DX2 ! ! R2 R(1,6) 2.2065 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) 1.3933 estimate D2E/DX2 ! ! R6 R(2,8) 1.0911 estimate D2E/DX2 ! ! R7 R(3,4) 2.2067 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) 1.3933 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) 1.3933 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) 2.2272 estimate D2E/DX2 ! ! R18 R(14,15) 2.2275 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.483 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.7122 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.9233 estimate D2E/DX2 ! ! A4 A(6,1,7) 101.965 estimate D2E/DX2 ! ! A5 A(6,1,12) 90.5457 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.4373 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.2594 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.1471 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.1483 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.4797 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.7145 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.9236 estimate D2E/DX2 ! ! A13 A(4,3,13) 101.9604 estimate D2E/DX2 ! ! A14 A(4,3,14) 90.5478 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.4377 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.4797 estimate D2E/DX2 ! ! A17 A(3,4,15) 90.5478 estimate D2E/DX2 ! ! A18 A(3,4,16) 101.9603 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.9236 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.7146 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.4376 estimate D2E/DX2 ! ! A22 A(4,5,6) 122.2594 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.1482 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.1471 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.483 estimate D2E/DX2 ! ! A26 A(1,6,10) 90.5456 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.965 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.9233 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.7123 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.4373 estimate D2E/DX2 ! ! A31 A(6,10,12) 89.4544 estimate D2E/DX2 ! ! A32 A(1,12,10) 89.4544 estimate D2E/DX2 ! ! A33 A(3,14,15) 89.4522 estimate D2E/DX2 ! ! A34 A(4,15,14) 89.4522 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.2276 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -94.2122 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 176.7031 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 18.2633 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -34.0329 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 167.5273 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.977 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 124.8773 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -124.8773 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 115.1457 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0001 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 119.9769 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -115.1457 estimate D2E/DX2 ! ! D16 D(2,1,12,10) 105.763 estimate D2E/DX2 ! ! D17 D(6,1,12,10) 0.0 estimate D2E/DX2 ! ! D18 D(7,1,12,10) -103.4179 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -64.2259 estimate D2E/DX2 ! ! D20 D(1,2,3,13) -176.6945 estimate D2E/DX2 ! ! D21 D(1,2,3,14) 34.0352 estimate D2E/DX2 ! ! D22 D(8,2,3,4) 94.2136 estimate D2E/DX2 ! ! D23 D(8,2,3,13) -18.2549 estimate D2E/DX2 ! ! D24 D(8,2,3,14) -167.5252 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D26 D(2,3,4,15) 119.9774 estimate D2E/DX2 ! ! D27 D(2,3,4,16) -124.8765 estimate D2E/DX2 ! ! D28 D(13,3,4,5) 124.8765 estimate D2E/DX2 ! ! D29 D(13,3,4,15) -115.1461 estimate D2E/DX2 ! ! D30 D(13,3,4,16) -0.0001 estimate D2E/DX2 ! ! D31 D(14,3,4,5) -119.9774 estimate D2E/DX2 ! ! D32 D(14,3,4,15) 0.0 estimate D2E/DX2 ! ! D33 D(14,3,4,16) 115.1461 estimate D2E/DX2 ! ! D34 D(2,3,14,15) -105.7604 estimate D2E/DX2 ! ! D35 D(4,3,14,15) 0.0 estimate D2E/DX2 ! ! D36 D(13,3,14,15) 103.4138 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 64.2259 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -94.2136 estimate D2E/DX2 ! ! D39 D(15,4,5,6) -34.0353 estimate D2E/DX2 ! ! D40 D(15,4,5,9) 167.5252 estimate D2E/DX2 ! ! D41 D(16,4,5,6) 176.6944 estimate D2E/DX2 ! ! D42 D(16,4,5,9) 18.2549 estimate D2E/DX2 ! ! D43 D(3,4,15,14) 0.0 estimate D2E/DX2 ! ! D44 D(5,4,15,14) 105.7604 estimate D2E/DX2 ! ! D45 D(16,4,15,14) -103.4138 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -64.2275 estimate D2E/DX2 ! ! D47 D(4,5,6,10) 34.0329 estimate D2E/DX2 ! ! D48 D(4,5,6,11) -176.7031 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 94.2122 estimate D2E/DX2 ! ! D50 D(9,5,6,10) -167.5273 estimate D2E/DX2 ! ! D51 D(9,5,6,11) -18.2634 estimate D2E/DX2 ! ! D52 D(1,6,10,12) 0.0 estimate D2E/DX2 ! ! D53 D(5,6,10,12) -105.7629 estimate D2E/DX2 ! ! D54 D(11,6,10,12) 103.4179 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 1.103269 -1.220138 0.177030 2 6 0 1.428127 0.000030 -0.411991 3 6 0 1.103352 1.220112 0.177203 4 6 0 -1.103352 1.220112 0.177202 5 6 0 -1.428127 0.000030 -0.411991 6 6 0 -1.103269 -1.220138 0.177029 7 1 0 1.328613 -2.146962 -0.344236 8 1 0 1.613557 0.000093 -1.487256 9 1 0 -1.613557 0.000093 -1.487257 10 1 0 -1.113619 -1.299897 1.260906 11 1 0 -1.328613 -2.146962 -0.344236 12 1 0 1.113619 -1.299897 1.260906 13 1 0 1.328610 2.147018 -0.343953 14 1 0 1.113743 1.299725 1.261092 15 1 0 -1.113743 1.299725 1.261092 16 1 0 -1.328609 2.147018 -0.343953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393301 0.000000 3 C 2.440250 1.393280 0.000000 4 C 3.289984 2.871260 2.206704 0.000000 5 C 2.871188 2.856254 2.871260 1.393279 0.000000 6 C 2.206538 2.871188 3.289984 2.440250 1.393301 7 H 1.086969 2.150365 3.414649 4.186113 3.494822 8 H 2.125842 1.091137 2.125836 3.411812 3.226149 9 H 3.411738 3.226149 3.411813 2.125836 1.091138 10 H 2.468955 3.308907 3.527013 2.743167 2.141801 11 H 2.654199 3.494822 4.186113 3.414649 2.150365 12 H 1.086856 2.141801 2.743167 3.527013 3.308907 13 H 3.414666 2.150370 1.086968 2.654279 3.494823 14 H 2.743175 2.141787 1.086859 2.469143 3.309005 15 H 3.527044 3.309005 2.469142 1.086860 2.141787 16 H 4.186071 3.494822 2.654278 1.086967 2.150370 6 7 8 9 10 6 C 0.000000 7 H 2.654199 0.000000 8 H 3.411737 2.448986 0.000000 9 H 2.125842 3.817421 3.227114 0.000000 10 H 1.086857 3.042778 4.084098 3.080960 0.000000 11 H 1.086968 2.657226 3.817421 2.448987 1.827628 12 H 2.468956 1.827628 3.080959 4.084099 2.227238 13 H 4.186072 4.293980 2.449005 3.817431 4.518991 14 H 3.527045 3.808267 3.080953 4.084193 3.423328 15 H 2.743176 4.519052 4.084192 3.080954 2.599622 16 H 3.414665 5.049663 3.817430 2.449005 3.808283 11 12 13 14 15 11 H 0.000000 12 H 3.042778 0.000000 13 H 5.049663 3.808283 0.000000 14 H 4.519052 2.599622 1.827633 0.000000 15 H 3.808267 3.423328 3.042887 2.227486 0.000000 16 H 4.293980 4.518990 2.657219 3.042886 1.827633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103269 1.220138 0.177030 2 6 0 -1.428127 -0.000030 -0.411991 3 6 0 -1.103352 -1.220112 0.177203 4 6 0 1.103352 -1.220112 0.177202 5 6 0 1.428127 -0.000030 -0.411991 6 6 0 1.103269 1.220138 0.177029 7 1 0 -1.328613 2.146962 -0.344236 8 1 0 -1.613557 -0.000093 -1.487256 9 1 0 1.613557 -0.000093 -1.487257 10 1 0 1.113619 1.299897 1.260906 11 1 0 1.328613 2.146962 -0.344236 12 1 0 -1.113619 1.299897 1.260906 13 1 0 -1.328610 -2.147018 -0.343953 14 1 0 -1.113743 -1.299725 1.261092 15 1 0 1.113743 -1.299725 1.261092 16 1 0 1.328609 -2.147018 -0.343953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420716 3.5674767 2.2806482 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1486695551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.543078619 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75756 -0.68436 -0.63888 Alpha occ. eigenvalues -- -0.56257 -0.52546 -0.47614 -0.44913 -0.43515 Alpha occ. eigenvalues -- -0.39884 -0.37904 -0.36753 -0.35433 -0.34040 Alpha occ. eigenvalues -- -0.33400 -0.22868 -0.21273 Alpha virt. eigenvalues -- 0.00172 0.00843 0.09663 0.11579 0.12935 Alpha virt. eigenvalues -- 0.13491 0.14036 0.17732 0.18737 0.19099 Alpha virt. eigenvalues -- 0.19576 0.23223 0.23465 0.26871 0.32839 Alpha virt. eigenvalues -- 0.36263 0.40845 0.48511 0.49958 0.54634 Alpha virt. eigenvalues -- 0.55122 0.55852 0.58261 0.60939 0.62017 Alpha virt. eigenvalues -- 0.64525 0.64810 0.67155 0.70480 0.72800 Alpha virt. eigenvalues -- 0.78191 0.79581 0.83962 0.85400 0.87102 Alpha virt. eigenvalues -- 0.87691 0.88165 0.89969 0.91138 0.92630 Alpha virt. eigenvalues -- 0.94164 0.95465 0.98039 1.01368 1.09306 Alpha virt. eigenvalues -- 1.13656 1.21534 1.21901 1.27766 1.42524 Alpha virt. eigenvalues -- 1.53009 1.53099 1.53255 1.60748 1.64539 Alpha virt. eigenvalues -- 1.73601 1.78179 1.81256 1.86669 1.89373 Alpha virt. eigenvalues -- 1.96351 2.01952 2.05470 2.05798 2.06410 Alpha virt. eigenvalues -- 2.07099 2.13711 2.17975 2.25913 2.25975 Alpha virt. eigenvalues -- 2.30138 2.31341 2.35472 2.50894 2.51902 Alpha virt. eigenvalues -- 2.56665 2.58132 2.76019 2.81137 2.85070 Alpha virt. eigenvalues -- 2.89304 4.11774 4.27096 4.29066 4.38725 Alpha virt. eigenvalues -- 4.42736 4.53580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092623 0.566516 -0.042815 -0.021189 -0.023343 0.107716 2 C 0.566516 4.723993 0.566562 -0.023337 -0.041622 -0.023343 3 C -0.042815 0.566562 5.092609 0.107658 -0.023337 -0.021189 4 C -0.021189 -0.023337 0.107658 5.092609 0.566562 -0.042815 5 C -0.023343 -0.041622 -0.023337 0.566562 4.723992 0.566516 6 C 0.107716 -0.023343 -0.021189 -0.042815 0.566516 5.092623 7 H 0.364837 -0.025885 0.005212 0.000207 0.000373 -0.007190 8 H -0.054235 0.377118 -0.054234 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054234 0.377118 -0.054235 10 H -0.013089 -0.001338 0.001182 -0.008944 -0.035410 0.370452 11 H -0.007190 0.000373 0.000207 0.005212 -0.025885 0.364837 12 H 0.370453 -0.035410 -0.008944 0.001182 -0.001338 -0.013089 13 H 0.005212 -0.025884 0.364838 -0.007185 0.000373 0.000207 14 H -0.008945 -0.035410 0.370453 -0.013078 -0.001338 0.001182 15 H 0.001182 -0.001338 -0.013078 0.370453 -0.035410 -0.008945 16 H 0.000207 0.000373 -0.007185 0.364838 -0.025884 0.005212 7 8 9 10 11 12 1 C 0.364837 -0.054235 0.000339 -0.013089 -0.007190 0.370453 2 C -0.025885 0.377118 -0.001130 -0.001338 0.000373 -0.035410 3 C 0.005212 -0.054234 0.000339 0.001182 0.000207 -0.008944 4 C 0.000207 0.000339 -0.054234 -0.008944 0.005212 0.001182 5 C 0.000373 -0.001130 0.377118 -0.035410 -0.025885 -0.001338 6 C -0.007190 0.000339 -0.054235 0.370452 0.364837 -0.013089 7 H 0.567527 -0.007035 0.000054 0.000860 -0.001470 -0.041519 8 H -0.007035 0.617634 -0.000314 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000314 0.617635 0.005751 -0.007035 -0.000051 10 H 0.000860 -0.000051 0.005751 0.575607 -0.041519 -0.003848 11 H -0.001470 0.000054 -0.007035 -0.041519 0.567526 0.000860 12 H -0.041519 0.005751 -0.000051 -0.003848 0.000860 0.575606 13 H -0.000209 -0.007035 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005007 15 H -0.000008 -0.000051 0.005751 0.005007 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007035 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005212 -0.008945 0.001182 0.000207 2 C -0.025884 -0.035410 -0.001338 0.000373 3 C 0.364838 0.370453 -0.013078 -0.007185 4 C -0.007185 -0.013078 0.370453 0.364838 5 C 0.000373 -0.001338 -0.035410 -0.025884 6 C 0.000207 0.001182 -0.008945 0.005212 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007035 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007035 10 H -0.000008 -0.000173 0.005007 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.005007 -0.000173 -0.000008 13 H 0.567525 -0.041522 0.000859 -0.001469 14 H -0.041522 0.575601 -0.003845 0.000859 15 H 0.000859 -0.003845 0.575601 -0.041522 16 H -0.001469 0.000859 -0.041522 0.567525 Mulliken charges: 1 1 C -0.338277 2 C -0.020235 3 C -0.338278 4 C -0.338278 5 C -0.020235 6 C -0.338278 7 H 0.144300 8 H 0.117047 9 H 0.117047 10 H 0.145574 11 H 0.144301 12 H 0.145574 13 H 0.144299 14 H 0.145571 15 H 0.145571 16 H 0.144299 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048403 2 C 0.096811 3 C -0.048408 4 C -0.048409 5 C 0.096811 6 C -0.048403 Electronic spatial extent (au): = 605.4962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0611 Tot= 0.0611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4842 YY= -35.5718 ZZ= -35.6099 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5956 YY= 2.3168 ZZ= 2.2788 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0008 ZZZ= 1.2126 XYY= 0.0000 XXY= 0.0003 XXZ= -2.5150 XZZ= 0.0000 YZZ= 0.0002 YYZ= -1.5493 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0803 YYYY= -319.1150 ZZZZ= -94.8541 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0079 ZZZX= 0.0000 ZZZY= 0.0080 XXYY= -119.4498 XXZZ= -79.0105 YYZZ= -70.2713 XXYZ= 0.0020 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251486695551D+02 E-N=-9.924447907472D+02 KE= 2.321691317290D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031272 0.000047198 -0.000022022 2 6 0.000020503 0.000003891 0.000023165 3 6 0.000045465 -0.000050443 -0.000021388 4 6 -0.000045223 -0.000050505 -0.000020080 5 6 -0.000020751 0.000003912 0.000021924 6 6 -0.000031127 0.000047165 -0.000020767 7 1 -0.000033837 -0.000022640 0.000013054 8 1 -0.000002840 0.000000529 0.000008545 9 1 0.000002919 0.000000528 0.000009134 10 1 0.000033506 -0.000008814 -0.000006872 11 1 0.000033773 -0.000022853 0.000012818 12 1 -0.000033511 -0.000008847 -0.000006241 13 1 -0.000031098 0.000021333 0.000012384 14 1 -0.000042285 0.000008966 -0.000007553 15 1 0.000042280 0.000008934 -0.000008186 16 1 0.000030954 0.000021645 0.000012083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050505 RMS 0.000026064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026991 RMS 0.000011012 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 0.02256 0.02290 0.03203 Eigenvalues --- 0.03412 0.03528 0.03798 0.04369 0.04380 Eigenvalues --- 0.04712 0.04742 0.05468 0.06105 0.06886 Eigenvalues --- 0.06893 0.06975 0.07726 0.07734 0.07882 Eigenvalues --- 0.08641 0.08833 0.09143 0.11198 0.14721 Eigenvalues --- 0.15204 0.15281 0.19850 0.32104 0.32412 Eigenvalues --- 0.34682 0.34682 0.35165 0.35165 0.35165 Eigenvalues --- 0.35165 0.35177 0.35177 0.38734 0.44212 Eigenvalues --- 0.45825 0.46751 RFO step: Lambda=-1.85062591D-07 EMin= 5.69394743D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016034 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63296 -0.00002 0.00000 -0.00004 -0.00004 2.63292 R2 4.16975 0.00000 0.00000 -0.00020 -0.00020 4.16956 R3 2.05407 0.00001 0.00000 0.00002 0.00002 2.05409 R4 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63292 -0.00002 0.00000 -0.00005 -0.00005 2.63287 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.17007 0.00001 0.00000 -0.00009 -0.00009 4.16998 R8 2.05407 0.00001 0.00000 0.00002 0.00002 2.05409 R9 2.05387 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63292 -0.00002 0.00000 -0.00005 -0.00005 2.63287 R11 2.05387 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05407 0.00001 0.00000 0.00002 0.00002 2.05409 R13 2.63296 -0.00002 0.00000 -0.00004 -0.00004 2.63292 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05407 0.00001 0.00000 0.00002 0.00002 2.05409 R17 4.20887 -0.00002 0.00000 -0.00072 -0.00072 4.20815 R18 4.20934 -0.00003 0.00000 -0.00078 -0.00078 4.20856 A1 1.80612 0.00001 0.00000 0.00011 0.00011 1.80623 A2 2.08937 0.00002 0.00000 0.00023 0.00023 2.08960 A3 2.07560 0.00000 0.00000 0.00002 0.00002 2.07562 A4 1.77962 -0.00002 0.00000 -0.00030 -0.00030 1.77932 A5 1.58032 -0.00001 0.00000 -0.00013 -0.00013 1.58019 A6 1.99731 -0.00001 0.00000 -0.00010 -0.00010 1.99720 A7 2.13383 -0.00002 0.00000 -0.00009 -0.00009 2.13374 A8 2.04460 0.00001 0.00000 0.00001 0.00001 2.04461 A9 2.04462 0.00001 0.00000 0.00000 0.00000 2.04463 A10 1.80606 0.00001 0.00000 0.00009 0.00009 1.80616 A11 2.08941 0.00002 0.00000 0.00022 0.00022 2.08963 A12 2.07561 0.00000 0.00000 0.00003 0.00003 2.07564 A13 1.77954 -0.00002 0.00000 -0.00027 -0.00027 1.77927 A14 1.58036 -0.00001 0.00000 -0.00017 -0.00017 1.58019 A15 1.99731 -0.00001 0.00000 -0.00009 -0.00009 1.99722 A16 1.80606 0.00001 0.00000 0.00009 0.00009 1.80616 A17 1.58036 -0.00001 0.00000 -0.00017 -0.00017 1.58019 A18 1.77954 -0.00002 0.00000 -0.00027 -0.00027 1.77927 A19 2.07561 0.00000 0.00000 0.00003 0.00003 2.07564 A20 2.08941 0.00002 0.00000 0.00022 0.00022 2.08963 A21 1.99731 -0.00001 0.00000 -0.00009 -0.00009 1.99722 A22 2.13383 -0.00002 0.00000 -0.00009 -0.00009 2.13374 A23 2.04462 0.00001 0.00000 0.00000 0.00000 2.04463 A24 2.04460 0.00001 0.00000 0.00001 0.00001 2.04461 A25 1.80612 0.00001 0.00000 0.00011 0.00011 1.80623 A26 1.58032 -0.00001 0.00000 -0.00013 -0.00013 1.58019 A27 1.77963 -0.00002 0.00000 -0.00030 -0.00030 1.77932 A28 2.07560 0.00000 0.00000 0.00002 0.00002 2.07562 A29 2.08937 0.00002 0.00000 0.00023 0.00023 2.08960 A30 1.99731 -0.00001 0.00000 -0.00010 -0.00010 1.99720 A31 1.56127 0.00001 0.00000 0.00013 0.00013 1.56140 A32 1.56127 0.00001 0.00000 0.00013 0.00013 1.56140 A33 1.56124 0.00001 0.00000 0.00017 0.00017 1.56140 A34 1.56124 0.00001 0.00000 0.00017 0.00017 1.56140 D1 1.12098 0.00000 0.00000 -0.00017 -0.00017 1.12082 D2 -1.64431 0.00000 0.00000 0.00005 0.00005 -1.64426 D3 3.08405 -0.00001 0.00000 -0.00035 -0.00035 3.08370 D4 0.31876 -0.00001 0.00000 -0.00013 -0.00013 0.31862 D5 -0.59399 0.00000 0.00000 -0.00009 -0.00009 -0.59407 D6 2.92390 0.00001 0.00000 0.00013 0.00013 2.92403 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09399 0.00000 0.00000 0.00000 0.00000 -2.09399 D9 2.17952 0.00001 0.00000 0.00017 0.00017 2.17969 D10 -2.17952 -0.00001 0.00000 -0.00017 -0.00017 -2.17969 D11 2.00967 -0.00001 0.00000 -0.00017 -0.00017 2.00950 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00967 0.00001 0.00000 0.00017 0.00017 -2.00950 D16 1.84591 0.00001 0.00000 0.00006 0.00006 1.84597 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80498 0.00002 0.00000 0.00041 0.00041 -1.80458 D19 -1.12095 0.00001 0.00000 0.00018 0.00018 -1.12078 D20 -3.08390 0.00001 0.00000 0.00034 0.00034 -3.08356 D21 0.59403 0.00000 0.00000 0.00004 0.00004 0.59407 D22 1.64434 0.00000 0.00000 -0.00004 -0.00004 1.64430 D23 -0.31861 0.00001 0.00000 0.00013 0.00013 -0.31848 D24 -2.92387 -0.00001 0.00000 -0.00017 -0.00017 -2.92404 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 D27 -2.17951 -0.00001 0.00000 -0.00016 -0.00016 -2.17967 D28 2.17951 0.00001 0.00000 0.00016 0.00016 2.17967 D29 -2.00968 0.00001 0.00000 0.00017 0.00017 -2.00951 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09400 0.00000 0.00000 0.00000 0.00000 -2.09400 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00968 -0.00001 0.00000 -0.00017 -0.00017 2.00951 D34 -1.84587 0.00000 0.00000 -0.00002 -0.00002 -1.84589 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80491 -0.00002 0.00000 -0.00039 -0.00039 1.80452 D37 1.12095 -0.00001 0.00000 -0.00018 -0.00018 1.12078 D38 -1.64434 0.00000 0.00000 0.00004 0.00004 -1.64430 D39 -0.59403 0.00000 0.00000 -0.00004 -0.00004 -0.59407 D40 2.92387 0.00001 0.00000 0.00017 0.00017 2.92404 D41 3.08390 -0.00001 0.00000 -0.00034 -0.00034 3.08356 D42 0.31861 -0.00001 0.00000 -0.00013 -0.00013 0.31848 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84587 0.00000 0.00000 0.00002 0.00002 1.84589 D45 -1.80491 0.00002 0.00000 0.00039 0.00039 -1.80452 D46 -1.12098 0.00000 0.00000 0.00017 0.00017 -1.12081 D47 0.59399 0.00000 0.00000 0.00009 0.00009 0.59407 D48 -3.08405 0.00001 0.00000 0.00035 0.00035 -3.08370 D49 1.64431 0.00000 0.00000 -0.00005 -0.00005 1.64426 D50 -2.92390 -0.00001 0.00000 -0.00013 -0.00013 -2.92403 D51 -0.31876 0.00001 0.00000 0.00013 0.00013 -0.31862 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84591 -0.00001 0.00000 -0.00006 -0.00006 -1.84597 D54 1.80498 -0.00002 0.00000 -0.00041 -0.00041 1.80458 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 0.000027 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000704 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-9.252309D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2065 -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) 1.3933 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2067 -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) 1.3933 -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) 1.3933 -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) 2.2272 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2275 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.483 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7122 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9233 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.965 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5457 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4373 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2594 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1471 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1483 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4797 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7145 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9236 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9604 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5478 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4377 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4797 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5478 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9603 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9236 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7146 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4376 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2594 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1482 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1471 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.483 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5456 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.965 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9233 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7123 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4373 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4544 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4544 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4522 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4522 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.2276 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2122 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.7031 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2633 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0329 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5273 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.977 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8773 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8773 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1457 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0001 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9769 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1457 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.763 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.4179 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.2259 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6945 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0352 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2136 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2549 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5252 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9774 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8765 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8765 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1461 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) -0.0001 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9774 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1461 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7604 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.4138 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.2259 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2136 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0353 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5252 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6944 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2549 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7604 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.4138 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.2275 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0329 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.7031 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2122 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5273 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2634 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7629 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.4179 -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 1.103269 -1.220138 0.177030 2 6 0 1.428127 0.000030 -0.411991 3 6 0 1.103352 1.220112 0.177203 4 6 0 -1.103352 1.220112 0.177202 5 6 0 -1.428127 0.000030 -0.411991 6 6 0 -1.103269 -1.220138 0.177029 7 1 0 1.328613 -2.146962 -0.344236 8 1 0 1.613557 0.000093 -1.487256 9 1 0 -1.613557 0.000093 -1.487257 10 1 0 -1.113619 -1.299897 1.260906 11 1 0 -1.328613 -2.146962 -0.344236 12 1 0 1.113619 -1.299897 1.260906 13 1 0 1.328610 2.147018 -0.343953 14 1 0 1.113743 1.299725 1.261092 15 1 0 -1.113743 1.299725 1.261092 16 1 0 -1.328609 2.147018 -0.343953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393301 0.000000 3 C 2.440250 1.393280 0.000000 4 C 3.289984 2.871260 2.206704 0.000000 5 C 2.871188 2.856254 2.871260 1.393279 0.000000 6 C 2.206538 2.871188 3.289984 2.440250 1.393301 7 H 1.086969 2.150365 3.414649 4.186113 3.494822 8 H 2.125842 1.091137 2.125836 3.411812 3.226149 9 H 3.411738 3.226149 3.411813 2.125836 1.091138 10 H 2.468955 3.308907 3.527013 2.743167 2.141801 11 H 2.654199 3.494822 4.186113 3.414649 2.150365 12 H 1.086856 2.141801 2.743167 3.527013 3.308907 13 H 3.414666 2.150370 1.086968 2.654279 3.494823 14 H 2.743175 2.141787 1.086859 2.469143 3.309005 15 H 3.527044 3.309005 2.469142 1.086860 2.141787 16 H 4.186071 3.494822 2.654278 1.086967 2.150370 6 7 8 9 10 6 C 0.000000 7 H 2.654199 0.000000 8 H 3.411737 2.448986 0.000000 9 H 2.125842 3.817421 3.227114 0.000000 10 H 1.086857 3.042778 4.084098 3.080960 0.000000 11 H 1.086968 2.657226 3.817421 2.448987 1.827628 12 H 2.468956 1.827628 3.080959 4.084099 2.227238 13 H 4.186072 4.293980 2.449005 3.817431 4.518991 14 H 3.527045 3.808267 3.080953 4.084193 3.423328 15 H 2.743176 4.519052 4.084192 3.080954 2.599622 16 H 3.414665 5.049663 3.817430 2.449005 3.808283 11 12 13 14 15 11 H 0.000000 12 H 3.042778 0.000000 13 H 5.049663 3.808283 0.000000 14 H 4.519052 2.599622 1.827633 0.000000 15 H 3.808267 3.423328 3.042887 2.227486 0.000000 16 H 4.293980 4.518990 2.657219 3.042886 1.827633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103269 1.220138 0.177030 2 6 0 -1.428127 -0.000030 -0.411991 3 6 0 -1.103352 -1.220112 0.177203 4 6 0 1.103352 -1.220112 0.177202 5 6 0 1.428127 -0.000030 -0.411991 6 6 0 1.103269 1.220138 0.177029 7 1 0 -1.328613 2.146962 -0.344236 8 1 0 -1.613557 -0.000093 -1.487256 9 1 0 1.613557 -0.000093 -1.487257 10 1 0 1.113619 1.299897 1.260906 11 1 0 1.328613 2.146962 -0.344236 12 1 0 -1.113619 1.299897 1.260906 13 1 0 -1.328610 -2.147018 -0.343953 14 1 0 -1.113743 -1.299725 1.261092 15 1 0 1.113743 -1.299725 1.261092 16 1 0 1.328609 -2.147018 -0.343953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420716 3.5674767 2.2806482 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|6-31G(d)|C6H10|SHP13|15-Oct -2015|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,1.103269,-1.220138,0.17703|C,1.4281 27,0.00003,-0.411991|C,1.103352,1.220112,0.177203|C,-1.103352,1.220112 ,0.177202|C,-1.428127,0.00003,-0.411991|C,-1.103269,-1.220138,0.177029 |H,1.328613,-2.146962,-0.344236|H,1.613557,0.000093,-1.487256|H,-1.613 557,0.000093,-1.487257|H,-1.113619,-1.299897,1.260906|H,-1.328613,-2.1 46962,-0.344236|H,1.113619,-1.299897,1.260906|H,1.32861,2.147018,-0.34 3953|H,1.113743,1.299725,1.261092|H,-1.113743,1.299725,1.261092|H,-1.3 28609,2.147018,-0.343953||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5 430786|RMSD=4.496e-009|RMSF=2.606e-005|Dipole=0.0000008,-0.0000223,0.0 24057|Quadrupole=-3.4167108,1.7224853,1.6942255,0.0000006,-0.0000005,0 .0000192|PG=C01 [X(C6H10)]||@ RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 15:20:30 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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=-5,75=-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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_boat_631G_opt+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.103269,-1.220138,0.17703 C,0,1.428127,0.00003,-0.411991 C,0,1.103352,1.220112,0.177203 C,0,-1.103352,1.220112,0.177202 C,0,-1.428127,0.00003,-0.411991 C,0,-1.103269,-1.220138,0.177029 H,0,1.328613,-2.146962,-0.344236 H,0,1.613557,0.000093,-1.487256 H,0,-1.613557,0.000093,-1.487257 H,0,-1.113619,-1.299897,1.260906 H,0,-1.328613,-2.146962,-0.344236 H,0,1.113619,-1.299897,1.260906 H,0,1.32861,2.147018,-0.343953 H,0,1.113743,1.299725,1.261092 H,0,-1.113743,1.299725,1.261092 H,0,-1.328609,2.147018,-0.343953 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2065 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) 1.3933 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2067 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) 1.3933 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) 1.3933 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) 2.2272 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2275 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.483 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7122 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9233 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.965 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5457 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4373 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2594 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1471 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1483 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4797 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7145 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9236 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9604 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5478 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4377 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4797 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5478 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9603 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9236 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7146 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4376 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2594 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1482 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1471 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.483 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5456 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.965 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9233 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7123 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4373 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 89.4544 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 89.4544 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4522 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.4522 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.2276 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2122 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.7031 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2633 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0329 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5273 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.977 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8773 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8773 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1457 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0001 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9769 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1457 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 105.763 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -103.4179 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.2259 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.6945 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.0352 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 94.2136 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -18.2549 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.5252 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 119.9774 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.8765 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.8765 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.1461 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) -0.0001 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -119.9774 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.1461 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -105.7604 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 103.4138 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.2259 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -94.2136 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.0353 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.5252 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.6944 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 18.2549 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 105.7604 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -103.4138 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.2275 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.0329 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.7031 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 94.2122 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -167.5273 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -18.2634 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -105.7629 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 103.4179 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 1.103269 -1.220138 0.177030 2 6 0 1.428127 0.000030 -0.411991 3 6 0 1.103352 1.220112 0.177203 4 6 0 -1.103352 1.220112 0.177202 5 6 0 -1.428127 0.000030 -0.411991 6 6 0 -1.103269 -1.220138 0.177029 7 1 0 1.328613 -2.146962 -0.344236 8 1 0 1.613557 0.000093 -1.487256 9 1 0 -1.613557 0.000093 -1.487257 10 1 0 -1.113619 -1.299897 1.260906 11 1 0 -1.328613 -2.146962 -0.344236 12 1 0 1.113619 -1.299897 1.260906 13 1 0 1.328610 2.147018 -0.343953 14 1 0 1.113743 1.299725 1.261092 15 1 0 -1.113743 1.299725 1.261092 16 1 0 -1.328609 2.147018 -0.343953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393301 0.000000 3 C 2.440250 1.393280 0.000000 4 C 3.289984 2.871260 2.206704 0.000000 5 C 2.871188 2.856254 2.871260 1.393279 0.000000 6 C 2.206538 2.871188 3.289984 2.440250 1.393301 7 H 1.086969 2.150365 3.414649 4.186113 3.494822 8 H 2.125842 1.091137 2.125836 3.411812 3.226149 9 H 3.411738 3.226149 3.411813 2.125836 1.091138 10 H 2.468955 3.308907 3.527013 2.743167 2.141801 11 H 2.654199 3.494822 4.186113 3.414649 2.150365 12 H 1.086856 2.141801 2.743167 3.527013 3.308907 13 H 3.414666 2.150370 1.086968 2.654279 3.494823 14 H 2.743175 2.141787 1.086859 2.469143 3.309005 15 H 3.527044 3.309005 2.469142 1.086860 2.141787 16 H 4.186071 3.494822 2.654278 1.086967 2.150370 6 7 8 9 10 6 C 0.000000 7 H 2.654199 0.000000 8 H 3.411737 2.448986 0.000000 9 H 2.125842 3.817421 3.227114 0.000000 10 H 1.086857 3.042778 4.084098 3.080960 0.000000 11 H 1.086968 2.657226 3.817421 2.448987 1.827628 12 H 2.468956 1.827628 3.080959 4.084099 2.227238 13 H 4.186072 4.293980 2.449005 3.817431 4.518991 14 H 3.527045 3.808267 3.080953 4.084193 3.423328 15 H 2.743176 4.519052 4.084192 3.080954 2.599622 16 H 3.414665 5.049663 3.817430 2.449005 3.808283 11 12 13 14 15 11 H 0.000000 12 H 3.042778 0.000000 13 H 5.049663 3.808283 0.000000 14 H 4.519052 2.599622 1.827633 0.000000 15 H 3.808267 3.423328 3.042887 2.227486 0.000000 16 H 4.293980 4.518990 2.657219 3.042886 1.827633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103269 1.220138 0.177030 2 6 0 -1.428127 -0.000030 -0.411991 3 6 0 -1.103352 -1.220112 0.177203 4 6 0 1.103352 -1.220112 0.177202 5 6 0 1.428127 -0.000030 -0.411991 6 6 0 1.103269 1.220138 0.177029 7 1 0 -1.328613 2.146962 -0.344236 8 1 0 -1.613557 -0.000093 -1.487256 9 1 0 1.613557 -0.000093 -1.487257 10 1 0 1.113619 1.299897 1.260906 11 1 0 1.328613 2.146962 -0.344236 12 1 0 -1.113619 1.299897 1.260906 13 1 0 -1.328610 -2.147018 -0.343953 14 1 0 -1.113743 -1.299725 1.261092 15 1 0 1.113743 -1.299725 1.261092 16 1 0 1.328609 -2.147018 -0.343953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420716 3.5674767 2.2806482 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1486695551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_boat_631G_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.543078619 A.U. after 1 cycles NFock= 1 Conv=0.37D-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 canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.96D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.91D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.09D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.05D-14 4.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 264 with 51 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75756 -0.68436 -0.63888 Alpha occ. eigenvalues -- -0.56257 -0.52546 -0.47614 -0.44913 -0.43515 Alpha occ. eigenvalues -- -0.39884 -0.37904 -0.36753 -0.35433 -0.34040 Alpha occ. eigenvalues -- -0.33400 -0.22868 -0.21273 Alpha virt. eigenvalues -- 0.00172 0.00843 0.09663 0.11579 0.12935 Alpha virt. eigenvalues -- 0.13491 0.14036 0.17732 0.18737 0.19099 Alpha virt. eigenvalues -- 0.19576 0.23223 0.23465 0.26871 0.32839 Alpha virt. eigenvalues -- 0.36263 0.40845 0.48511 0.49958 0.54634 Alpha virt. eigenvalues -- 0.55122 0.55852 0.58261 0.60939 0.62017 Alpha virt. eigenvalues -- 0.64525 0.64810 0.67155 0.70480 0.72800 Alpha virt. eigenvalues -- 0.78191 0.79581 0.83962 0.85400 0.87102 Alpha virt. eigenvalues -- 0.87691 0.88165 0.89969 0.91138 0.92630 Alpha virt. eigenvalues -- 0.94164 0.95465 0.98039 1.01368 1.09306 Alpha virt. eigenvalues -- 1.13656 1.21534 1.21901 1.27766 1.42524 Alpha virt. eigenvalues -- 1.53009 1.53099 1.53255 1.60748 1.64539 Alpha virt. eigenvalues -- 1.73601 1.78179 1.81256 1.86669 1.89373 Alpha virt. eigenvalues -- 1.96351 2.01952 2.05470 2.05798 2.06410 Alpha virt. eigenvalues -- 2.07099 2.13711 2.17975 2.25913 2.25975 Alpha virt. eigenvalues -- 2.30138 2.31341 2.35472 2.50894 2.51902 Alpha virt. eigenvalues -- 2.56665 2.58132 2.76019 2.81137 2.85070 Alpha virt. eigenvalues -- 2.89304 4.11774 4.27096 4.29066 4.38725 Alpha virt. eigenvalues -- 4.42736 4.53580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092623 0.566516 -0.042815 -0.021189 -0.023343 0.107716 2 C 0.566516 4.723993 0.566562 -0.023337 -0.041622 -0.023343 3 C -0.042815 0.566562 5.092610 0.107658 -0.023337 -0.021189 4 C -0.021189 -0.023337 0.107658 5.092610 0.566562 -0.042815 5 C -0.023343 -0.041622 -0.023337 0.566562 4.723992 0.566516 6 C 0.107716 -0.023343 -0.021189 -0.042815 0.566516 5.092623 7 H 0.364837 -0.025885 0.005212 0.000207 0.000373 -0.007190 8 H -0.054235 0.377118 -0.054234 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054234 0.377118 -0.054235 10 H -0.013089 -0.001338 0.001182 -0.008944 -0.035410 0.370452 11 H -0.007190 0.000373 0.000207 0.005212 -0.025885 0.364837 12 H 0.370453 -0.035410 -0.008944 0.001182 -0.001338 -0.013089 13 H 0.005212 -0.025884 0.364838 -0.007185 0.000373 0.000207 14 H -0.008945 -0.035410 0.370453 -0.013078 -0.001338 0.001182 15 H 0.001182 -0.001338 -0.013078 0.370453 -0.035410 -0.008945 16 H 0.000207 0.000373 -0.007185 0.364838 -0.025884 0.005212 7 8 9 10 11 12 1 C 0.364837 -0.054235 0.000339 -0.013089 -0.007190 0.370453 2 C -0.025885 0.377118 -0.001130 -0.001338 0.000373 -0.035410 3 C 0.005212 -0.054234 0.000339 0.001182 0.000207 -0.008944 4 C 0.000207 0.000339 -0.054234 -0.008944 0.005212 0.001182 5 C 0.000373 -0.001130 0.377118 -0.035410 -0.025885 -0.001338 6 C -0.007190 0.000339 -0.054235 0.370452 0.364837 -0.013089 7 H 0.567527 -0.007035 0.000054 0.000860 -0.001470 -0.041519 8 H -0.007035 0.617634 -0.000314 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000314 0.617635 0.005751 -0.007035 -0.000051 10 H 0.000860 -0.000051 0.005751 0.575607 -0.041519 -0.003848 11 H -0.001470 0.000054 -0.007035 -0.041519 0.567526 0.000860 12 H -0.041519 0.005751 -0.000051 -0.003848 0.000860 0.575606 13 H -0.000209 -0.007035 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005007 15 H -0.000008 -0.000051 0.005751 0.005007 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007035 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005212 -0.008945 0.001182 0.000207 2 C -0.025884 -0.035410 -0.001338 0.000373 3 C 0.364838 0.370453 -0.013078 -0.007185 4 C -0.007185 -0.013078 0.370453 0.364838 5 C 0.000373 -0.001338 -0.035410 -0.025884 6 C 0.000207 0.001182 -0.008945 0.005212 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007035 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007035 10 H -0.000008 -0.000173 0.005007 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.005007 -0.000173 -0.000008 13 H 0.567525 -0.041522 0.000859 -0.001469 14 H -0.041522 0.575601 -0.003845 0.000859 15 H 0.000859 -0.003845 0.575601 -0.041522 16 H -0.001469 0.000859 -0.041522 0.567525 Mulliken charges: 1 1 C -0.338277 2 C -0.020235 3 C -0.338279 4 C -0.338279 5 C -0.020235 6 C -0.338277 7 H 0.144300 8 H 0.117047 9 H 0.117047 10 H 0.145574 11 H 0.144300 12 H 0.145574 13 H 0.144299 14 H 0.145571 15 H 0.145571 16 H 0.144299 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048403 2 C 0.096811 3 C -0.048409 4 C -0.048409 5 C 0.096811 6 C -0.048403 APT charges: 1 1 C 0.081553 2 C -0.122355 3 C 0.081526 4 C 0.081526 5 C -0.122354 6 C 0.081553 7 H -0.008567 8 H 0.004226 9 H 0.004225 10 H -0.013919 11 H -0.008567 12 H -0.013919 13 H -0.008551 14 H -0.013912 15 H -0.013913 16 H -0.008551 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059067 2 C -0.118129 3 C 0.059062 4 C 0.059062 5 C -0.118129 6 C 0.059067 Electronic spatial extent (au): = 605.4962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0611 Tot= 0.0611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4842 YY= -35.5718 ZZ= -35.6099 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5956 YY= 2.3168 ZZ= 2.2788 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0008 ZZZ= 1.2126 XYY= 0.0000 XXY= 0.0003 XXZ= -2.5150 XZZ= 0.0000 YZZ= 0.0002 YYZ= -1.5493 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0803 YYYY= -319.1150 ZZZZ= -94.8541 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0079 ZZZX= 0.0000 ZZZY= 0.0080 XXYY= -119.4498 XXZZ= -79.0105 YYZZ= -70.2713 XXYZ= 0.0020 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251486695551D+02 E-N=-9.924447931610D+02 KE= 2.321691325017D+02 Exact polarizability: 72.790 0.000 80.956 0.000 -0.003 55.253 Approx polarizability: 124.861 0.000 140.157 0.000 -0.008 81.690 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -532.2184 -10.9097 -0.0005 0.0005 0.0006 5.2338 Low frequencies --- 7.7718 134.1642 259.8508 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5954624 1.2091328 0.5227472 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -532.2184 134.1641 259.8508 Red. masses -- 9.1931 2.2396 6.7938 Frc consts -- 1.5342 0.0238 0.2703 IR Inten -- 0.3279 0.0000 0.2920 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.14 0.00 0.03 3 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 4 6 0.43 0.03 -0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 7 1 0.20 -0.01 0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.20 0.00 0.02 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 0.02 10 1 0.15 0.03 0.02 0.11 0.22 -0.17 -0.14 0.02 -0.01 11 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.15 0.03 0.02 0.11 -0.22 0.17 0.14 0.02 -0.01 13 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 14 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 0.14 -0.02 -0.01 15 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 -0.14 -0.02 -0.01 16 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 338.9507 382.9029 400.6506 Red. masses -- 4.4923 2.0917 2.0867 Frc consts -- 0.3041 0.1807 0.1974 IR Inten -- 0.0000 5.5495 0.1589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.05 -0.08 0.01 0.08 -0.04 -0.04 0.05 2 6 0.00 0.13 0.00 0.15 0.00 0.00 0.17 0.00 -0.11 3 6 0.21 0.16 -0.05 -0.08 -0.01 0.08 -0.04 0.04 0.05 4 6 0.21 -0.16 0.05 -0.08 0.01 -0.08 0.04 0.04 0.05 5 6 0.00 -0.13 0.00 0.15 0.00 0.00 -0.17 0.00 -0.11 6 6 -0.21 -0.16 -0.05 -0.08 -0.01 -0.08 0.04 -0.04 0.05 7 1 -0.24 0.15 0.04 -0.02 0.00 0.05 0.07 0.02 0.10 8 1 0.00 0.17 0.00 0.54 0.00 -0.06 0.52 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.06 -0.52 0.00 -0.17 10 1 -0.21 -0.16 -0.05 -0.26 0.01 -0.09 0.18 -0.16 0.06 11 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.05 -0.07 0.02 0.10 12 1 -0.21 0.16 0.05 -0.26 -0.01 0.09 -0.18 -0.16 0.06 13 1 0.24 0.15 -0.04 -0.02 0.00 0.05 0.07 -0.02 0.10 14 1 0.21 0.16 -0.05 -0.26 0.01 0.09 -0.18 0.16 0.06 15 1 0.21 -0.16 0.05 -0.26 -0.01 -0.09 0.18 0.16 0.06 16 1 0.24 -0.15 0.04 -0.02 0.00 -0.05 -0.07 -0.02 0.10 7 8 9 A A A Frequencies -- 403.3666 436.4927 746.7682 Red. masses -- 1.7303 1.8294 1.4158 Frc consts -- 0.1659 0.2054 0.4652 IR Inten -- 2.7772 0.0480 0.0120 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.04 -0.03 0.09 -0.02 0.00 0.03 -0.01 2 6 -0.02 0.00 -0.12 0.10 0.00 0.09 0.13 0.00 0.00 3 6 0.01 0.09 0.04 -0.03 -0.09 -0.02 0.00 -0.03 -0.01 4 6 0.01 -0.09 -0.04 0.03 -0.09 -0.02 0.00 -0.03 -0.01 5 6 -0.02 0.00 0.12 -0.10 0.00 0.09 -0.13 0.00 0.00 6 6 0.01 0.09 -0.04 0.03 0.09 -0.02 0.00 0.03 -0.01 7 1 -0.02 0.04 0.28 0.01 -0.03 -0.26 -0.38 0.02 0.13 8 1 -0.06 0.00 -0.11 0.26 0.00 0.06 -0.23 0.00 0.06 9 1 -0.06 0.00 0.11 -0.26 0.00 0.06 0.23 0.00 0.06 10 1 0.06 0.37 -0.06 0.10 0.34 -0.04 -0.21 -0.08 -0.01 11 1 -0.02 -0.04 -0.28 -0.01 -0.03 -0.26 0.38 0.02 0.13 12 1 0.06 -0.37 0.06 -0.10 0.34 -0.04 0.21 -0.08 -0.01 13 1 -0.02 -0.04 0.28 0.01 0.03 -0.26 -0.38 -0.02 0.13 14 1 0.06 0.37 0.06 -0.10 -0.34 -0.04 0.21 0.08 -0.01 15 1 0.06 -0.37 -0.06 0.10 -0.34 -0.04 -0.21 0.08 -0.01 16 1 -0.02 0.04 -0.28 -0.01 0.03 -0.26 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 767.6932 783.6877 833.3828 Red. masses -- 1.4564 1.1048 1.0997 Frc consts -- 0.5057 0.3998 0.4500 IR Inten -- 39.9515 2.2503 22.8703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 2 6 0.13 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 4 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 5 6 0.13 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 7 1 -0.39 -0.01 0.06 0.30 -0.07 -0.19 -0.37 -0.06 0.01 8 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 0.02 0.28 0.19 0.03 0.32 0.06 0.02 11 1 -0.39 0.01 -0.06 -0.30 -0.07 -0.19 0.37 -0.06 0.01 12 1 0.14 -0.03 -0.02 -0.28 0.19 0.03 -0.32 0.06 0.02 13 1 -0.39 0.01 0.06 -0.30 -0.07 0.19 0.37 -0.06 -0.01 14 1 0.14 0.03 -0.02 0.28 0.18 -0.03 0.32 0.06 -0.02 15 1 0.14 -0.03 0.02 -0.28 0.18 -0.03 -0.32 0.06 -0.02 16 1 -0.39 -0.01 -0.06 0.30 -0.07 0.19 -0.37 -0.06 -0.01 13 14 15 A A A Frequencies -- 864.2147 961.6760 981.4643 Red. masses -- 1.1930 1.0614 1.2479 Frc consts -- 0.5250 0.5784 0.7082 IR Inten -- 0.0000 0.0000 2.4668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.06 0.01 -0.01 0.03 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 -0.01 3 6 0.00 0.03 0.06 -0.01 -0.01 -0.03 -0.04 0.02 0.01 4 6 0.00 -0.03 -0.06 -0.01 0.01 0.03 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 -0.03 0.06 0.01 0.01 -0.03 0.04 -0.02 0.01 7 1 -0.30 0.08 0.17 -0.21 -0.17 -0.16 0.35 0.01 -0.08 8 1 0.00 -0.12 0.00 0.00 0.22 0.00 -0.29 0.00 0.06 9 1 0.00 0.12 0.00 0.00 -0.22 0.00 0.29 0.00 0.06 10 1 0.29 0.16 0.05 0.22 -0.28 -0.01 -0.27 0.03 0.00 11 1 -0.30 -0.08 -0.17 -0.21 0.17 0.16 -0.35 0.01 -0.08 12 1 0.29 -0.16 -0.05 0.22 0.28 0.01 0.27 0.03 0.00 13 1 0.30 0.08 -0.17 0.21 -0.17 0.16 0.35 -0.01 -0.08 14 1 -0.29 -0.16 0.05 -0.22 0.28 -0.01 0.27 -0.03 0.00 15 1 -0.29 0.16 -0.05 -0.22 -0.28 0.01 -0.27 -0.03 0.00 16 1 0.30 -0.08 0.17 0.21 0.17 -0.16 -0.35 -0.01 -0.08 16 17 18 A A A Frequencies -- 991.0265 1013.1694 1020.8336 Red. masses -- 1.0818 1.3836 1.2405 Frc consts -- 0.6260 0.8368 0.7617 IR Inten -- 0.0891 0.2707 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 0.03 0.07 0.04 0.01 -0.07 0.01 0.00 7 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 0.33 0.07 -0.03 8 1 0.00 0.28 0.00 0.20 0.00 -0.01 0.00 -0.01 0.00 9 1 0.00 0.28 0.00 0.20 0.00 0.01 0.00 0.01 0.00 10 1 -0.24 0.27 0.01 -0.25 0.01 0.01 0.36 -0.01 0.01 11 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 0.33 -0.07 0.03 12 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 0.36 0.01 -0.01 13 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 -0.33 0.06 0.03 14 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 -0.36 0.01 0.01 15 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 -0.36 -0.01 -0.01 16 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 -0.33 -0.06 -0.03 19 20 21 A A A Frequencies -- 1037.4835 1039.8641 1079.8676 Red. masses -- 1.4049 1.4098 1.3617 Frc consts -- 0.8910 0.8982 0.9355 IR Inten -- 0.1362 42.6144 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.02 0.00 0.08 -0.03 -0.01 -0.08 -0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.03 0.00 0.05 3 6 -0.01 -0.09 -0.02 0.00 -0.08 -0.03 -0.01 0.08 -0.01 4 6 0.01 -0.09 -0.02 0.00 0.08 0.03 0.01 0.08 -0.01 5 6 0.05 0.00 0.00 -0.06 0.00 -0.01 0.03 0.00 0.05 6 6 0.01 0.09 -0.02 0.00 -0.08 0.03 0.01 -0.08 -0.01 7 1 0.12 0.24 0.20 -0.13 0.18 0.20 -0.13 -0.17 -0.10 8 1 0.33 0.00 -0.07 0.44 0.00 -0.09 0.41 0.00 -0.03 9 1 -0.33 0.00 -0.07 0.44 0.00 0.09 -0.41 0.00 -0.03 10 1 -0.25 -0.08 0.00 0.20 0.07 0.01 -0.32 0.03 -0.03 11 1 -0.12 0.24 0.20 -0.13 -0.18 -0.20 0.13 -0.16 -0.10 12 1 0.25 -0.08 0.00 0.20 -0.07 -0.01 0.32 0.03 -0.03 13 1 0.12 -0.24 0.20 -0.13 -0.18 0.20 -0.13 0.17 -0.10 14 1 0.25 0.08 0.00 0.20 0.07 -0.01 0.32 -0.03 -0.03 15 1 -0.25 0.08 0.00 0.20 -0.07 0.01 -0.32 -0.03 -0.03 16 1 -0.12 -0.24 0.20 -0.13 0.18 -0.20 0.13 0.16 -0.10 22 23 24 A A A Frequencies -- 1080.9468 1284.7715 1287.3274 Red. masses -- 1.3346 1.3793 2.1689 Frc consts -- 0.9188 1.3415 2.1177 IR Inten -- 7.0563 0.8912 0.2199 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.04 0.09 4 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 5 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 7 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 8 1 -0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 9 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 10 1 -0.37 0.09 -0.02 0.18 -0.21 -0.05 0.05 -0.43 -0.07 11 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 12 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.05 0.05 0.43 0.07 13 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 14 1 -0.37 0.09 0.02 0.18 -0.21 0.05 0.05 -0.43 0.07 15 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.05 0.05 0.43 -0.07 16 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 25 26 27 A A A Frequencies -- 1294.2481 1304.4139 1447.5571 Red. masses -- 2.0122 1.2588 1.3218 Frc consts -- 1.9859 1.2620 1.6319 IR Inten -- 0.5691 0.0000 4.0156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 4 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 7 1 0.09 0.04 0.02 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 8 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 11 1 -0.09 0.04 0.02 0.01 0.03 0.05 0.06 -0.20 -0.27 12 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 13 1 0.09 -0.04 0.02 -0.01 -0.03 0.05 0.06 -0.20 0.27 14 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 15 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 16 1 -0.09 -0.04 0.02 -0.01 0.03 -0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1459.3598 1543.1239 1556.9620 Red. masses -- 1.1886 1.3400 1.2929 Frc consts -- 1.4914 1.8800 1.8466 IR Inten -- 0.0000 0.3479 5.4602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 -0.07 -0.04 -0.01 -0.06 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.04 0.02 0.00 0.03 3 6 0.01 0.01 -0.02 -0.01 0.07 -0.04 -0.01 0.06 -0.04 4 6 0.01 -0.01 0.02 -0.01 -0.07 0.04 0.01 0.06 -0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.04 -0.02 0.00 0.03 6 6 -0.01 -0.01 -0.02 -0.01 0.07 0.04 0.01 -0.06 -0.04 7 1 -0.03 -0.20 -0.31 0.03 0.16 0.33 0.02 0.15 0.33 8 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.04 9 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 10 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 0.07 0.31 -0.06 11 1 -0.03 0.20 0.31 0.03 -0.16 -0.33 -0.02 0.16 0.33 12 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 -0.07 0.31 -0.06 13 1 0.03 -0.20 0.31 0.03 -0.16 0.33 0.02 -0.15 0.33 14 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 -0.07 -0.31 -0.06 15 1 -0.05 0.28 0.03 -0.05 0.31 0.07 0.07 -0.31 -0.06 16 1 0.03 0.20 -0.31 0.03 0.16 -0.33 -0.02 -0.15 0.33 31 32 33 A A A Frequencies -- 1574.7984 1638.5327 3133.6286 Red. masses -- 1.8750 3.4679 1.0846 Frc consts -- 2.7397 5.4857 6.2748 IR Inten -- 0.2012 0.0000 8.7300 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 0.06 3 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 4 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 6 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 7 1 -0.05 0.05 0.26 0.01 0.01 -0.20 0.02 -0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.68 10 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.02 11 1 0.05 0.05 0.26 0.01 -0.01 0.20 0.02 0.10 -0.06 12 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 -0.02 13 1 0.05 0.05 -0.26 -0.01 0.01 0.20 0.02 0.10 0.06 14 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.02 15 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.02 16 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 34 35 36 A A A Frequencies -- 3136.9704 3147.4286 3151.5468 Red. masses -- 1.0857 1.0582 1.0613 Frc consts -- 6.2946 6.1764 6.2105 IR Inten -- 33.3365 0.0000 10.5573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 4 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 7 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 8 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 9 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 10 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 11 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 12 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 13 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 14 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 15 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 16 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 37 38 39 A A A Frequencies -- 3156.5502 3162.2867 3225.8551 Red. masses -- 1.0552 1.0596 1.1166 Frc consts -- 6.1947 6.2427 6.8458 IR Inten -- 31.4856 5.3231 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.07 0.29 -0.17 0.06 -0.28 0.17 -0.08 0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 10 1 0.00 0.02 0.37 0.01 -0.02 -0.36 0.00 0.03 0.31 11 1 0.07 0.29 -0.17 -0.06 -0.28 0.17 -0.08 -0.33 0.19 12 1 0.00 0.02 0.37 -0.01 -0.02 -0.36 0.00 -0.03 -0.31 13 1 0.07 0.29 0.17 0.06 0.28 0.17 0.08 0.33 0.19 14 1 0.00 0.02 -0.37 -0.01 0.02 -0.36 0.00 -0.02 0.31 15 1 0.00 0.02 -0.37 0.01 0.02 -0.36 0.00 0.02 -0.31 16 1 -0.07 0.29 0.17 -0.06 0.28 0.17 0.08 -0.33 -0.19 40 41 42 A A A Frequencies -- 3226.9910 3236.9389 3240.7392 Red. masses -- 1.1156 1.1149 1.1144 Frc consts -- 6.8448 6.8826 6.8954 IR Inten -- 1.1647 14.5802 48.3248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 8 1 0.02 0.00 0.10 0.00 0.00 0.00 -0.02 0.00 -0.10 9 1 0.02 0.00 -0.10 0.00 0.00 0.00 0.02 0.00 -0.10 10 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 12 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 14 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.07 -0.30 -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 -- 406.28368 505.88732 791.32820 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00007 Z 0.00000 -0.00007 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17121 0.10945 Rotational constants (GHZ): 4.44207 3.56748 2.28065 1 imaginary frequencies ignored. Zero-point vibrational energy 369457.6 (Joules/Mol) 88.30248 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 193.03 373.87 487.67 550.91 576.45 (Kelvin) 580.35 628.01 1074.43 1104.54 1127.55 1199.05 1243.41 1383.64 1412.11 1425.86 1457.72 1468.75 1492.71 1496.13 1553.69 1555.24 1848.50 1852.17 1862.13 1876.76 2082.71 2099.69 2220.21 2240.12 2265.78 2357.48 4508.59 4513.40 4528.44 4534.37 4541.57 4549.82 4641.28 4642.91 4657.23 4662.70 Zero-point correction= 0.140719 (Hartree/Particle) Thermal correction to Energy= 0.147063 Thermal correction to Enthalpy= 0.148007 Thermal correction to Gibbs Free Energy= 0.111295 Sum of electronic and zero-point Energies= -234.402360 Sum of electronic and thermal Energies= -234.396016 Sum of electronic and thermal Enthalpies= -234.395072 Sum of electronic and thermal Free Energies= -234.431783 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.283 24.532 77.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.506 18.571 11.548 Vibration 1 0.613 1.919 2.885 Vibration 2 0.668 1.746 1.663 Vibration 3 0.719 1.598 1.217 Vibration 4 0.752 1.507 1.028 Vibration 5 0.766 1.469 0.960 Vibration 6 0.769 1.463 0.950 Vibration 7 0.797 1.391 0.838 Q Log10(Q) Ln(Q) Total Bot 0.642353D-51 -51.192226 -117.874457 Total V=0 0.341875D+14 13.533867 31.162881 Vib (Bot) 0.152233D-63 -63.817490 -146.945201 Vib (Bot) 1 0.151791D+01 0.181247 0.417336 Vib (Bot) 2 0.747529D+00 -0.126372 -0.290982 Vib (Bot) 3 0.548186D+00 -0.261072 -0.601140 Vib (Bot) 4 0.471236D+00 -0.326761 -0.752395 Vib (Bot) 5 0.444655D+00 -0.351976 -0.810456 Vib (Bot) 6 0.440780D+00 -0.355778 -0.819208 Vib (Bot) 7 0.397149D+00 -0.401046 -0.923443 Vib (V=0) 0.810221D+01 0.908603 2.092137 Vib (V=0) 1 0.209814D+01 0.321835 0.741052 Vib (V=0) 2 0.139933D+01 0.145921 0.335996 Vib (V=0) 3 0.124196D+01 0.094108 0.216693 Vib (V=0) 4 0.118707D+01 0.074476 0.171487 Vib (V=0) 5 0.116912D+01 0.067858 0.156249 Vib (V=0) 6 0.116655D+01 0.066903 0.154050 Vib (V=0) 7 0.113854D+01 0.056347 0.129743 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144366D+06 5.159466 11.880110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031261 0.000047181 -0.000022012 2 6 0.000020511 0.000003801 0.000023149 3 6 0.000045458 -0.000050412 -0.000021366 4 6 -0.000045220 -0.000050479 -0.000020059 5 6 -0.000020754 0.000003822 0.000021911 6 6 -0.000031120 0.000047152 -0.000020758 7 1 -0.000033843 -0.000022613 0.000013063 8 1 -0.000002840 0.000000542 0.000008540 9 1 0.000002919 0.000000541 0.000009130 10 1 0.000033507 -0.000008806 -0.000006893 11 1 0.000033779 -0.000022825 0.000012828 12 1 -0.000033510 -0.000008839 -0.000006262 13 1 -0.000031092 0.000021357 0.000012369 14 1 -0.000042285 0.000008969 -0.000007538 15 1 0.000042281 0.000008938 -0.000008171 16 1 0.000030948 0.000021669 0.000012069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050479 RMS 0.000026057 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026990 RMS 0.000011010 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 --- -0.03066 0.00177 0.00550 0.00693 0.00937 Eigenvalues --- 0.01014 0.01238 0.01504 0.02161 0.02419 Eigenvalues --- 0.02446 0.02532 0.02640 0.02648 0.02871 Eigenvalues --- 0.04082 0.04516 0.05142 0.05194 0.05267 Eigenvalues --- 0.05794 0.05838 0.06276 0.06326 0.09631 Eigenvalues --- 0.12030 0.12223 0.16252 0.30648 0.31626 Eigenvalues --- 0.34557 0.34897 0.35758 0.35974 0.35987 Eigenvalues --- 0.36070 0.36100 0.36357 0.37266 0.39947 Eigenvalues --- 0.42926 0.51412 Eigenvalue 1 is -3.07D-02 should be greater than 0.000000 Eigenvector: R2 R7 D16 D53 D34 1 -0.51662 0.51653 0.15720 -0.15720 0.15720 D44 D50 D6 D40 D24 1 -0.15720 0.11605 -0.11605 0.11604 -0.11604 Angle between quadratic step and forces= 44.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037613 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63296 -0.00002 0.00000 -0.00003 -0.00003 2.63293 R2 4.16975 0.00000 0.00000 -0.00025 -0.00025 4.16950 R3 2.05407 0.00001 0.00000 0.00001 0.00001 2.05408 R4 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05383 R5 2.63292 -0.00002 0.00000 -0.00009 -0.00009 2.63283 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.17007 0.00001 0.00000 -0.00001 -0.00001 4.17006 R8 2.05407 0.00001 0.00000 0.00001 0.00001 2.05408 R9 2.05387 -0.00001 0.00000 -0.00004 -0.00004 2.05382 R10 2.63292 -0.00002 0.00000 -0.00009 -0.00009 2.63283 R11 2.05387 -0.00001 0.00000 -0.00004 -0.00004 2.05382 R12 2.05407 0.00001 0.00000 0.00001 0.00001 2.05408 R13 2.63296 -0.00002 0.00000 -0.00003 -0.00003 2.63293 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05386 -0.00001 0.00000 -0.00004 -0.00004 2.05383 R16 2.05407 0.00001 0.00000 0.00001 0.00001 2.05408 R17 4.20887 -0.00002 0.00000 -0.00254 -0.00254 4.20632 R18 4.20934 -0.00003 0.00000 -0.00291 -0.00291 4.20643 A1 1.80612 0.00001 0.00000 0.00023 0.00023 1.80635 A2 2.08937 0.00002 0.00000 0.00040 0.00040 2.08977 A3 2.07560 0.00000 0.00000 0.00008 0.00008 2.07569 A4 1.77962 -0.00002 0.00000 -0.00048 -0.00048 1.77914 A5 1.58032 -0.00001 0.00000 -0.00056 -0.00056 1.57976 A6 1.99731 -0.00001 0.00000 -0.00010 -0.00010 1.99721 A7 2.13383 -0.00002 0.00000 -0.00016 -0.00017 2.13366 A8 2.04460 0.00001 0.00000 0.00007 0.00007 2.04467 A9 2.04462 0.00001 0.00000 0.00006 0.00006 2.04468 A10 1.80606 0.00001 0.00000 0.00019 0.00019 1.80625 A11 2.08941 0.00002 0.00000 0.00039 0.00039 2.08980 A12 2.07561 0.00000 0.00000 0.00013 0.00013 2.07573 A13 1.77954 -0.00002 0.00000 -0.00039 -0.00039 1.77915 A14 1.58036 -0.00001 0.00000 -0.00071 -0.00071 1.57965 A15 1.99731 -0.00001 0.00000 -0.00009 -0.00009 1.99722 A16 1.80606 0.00001 0.00000 0.00019 0.00019 1.80625 A17 1.58036 -0.00001 0.00000 -0.00070 -0.00070 1.57965 A18 1.77954 -0.00002 0.00000 -0.00039 -0.00039 1.77915 A19 2.07561 0.00000 0.00000 0.00013 0.00013 2.07573 A20 2.08941 0.00002 0.00000 0.00039 0.00039 2.08980 A21 1.99731 -0.00001 0.00000 -0.00009 -0.00009 1.99722 A22 2.13383 -0.00002 0.00000 -0.00017 -0.00017 2.13366 A23 2.04462 0.00001 0.00000 0.00006 0.00006 2.04468 A24 2.04460 0.00001 0.00000 0.00007 0.00007 2.04467 A25 1.80612 0.00001 0.00000 0.00023 0.00023 1.80635 A26 1.58032 -0.00001 0.00000 -0.00056 -0.00056 1.57976 A27 1.77963 -0.00002 0.00000 -0.00048 -0.00048 1.77914 A28 2.07560 0.00000 0.00000 0.00008 0.00008 2.07569 A29 2.08937 0.00002 0.00000 0.00040 0.00040 2.08977 A30 1.99731 -0.00001 0.00000 -0.00010 -0.00010 1.99721 A31 1.56127 0.00001 0.00000 0.00056 0.00056 1.56183 A32 1.56127 0.00001 0.00000 0.00056 0.00056 1.56183 A33 1.56124 0.00001 0.00000 0.00070 0.00070 1.56194 A34 1.56124 0.00001 0.00000 0.00070 0.00070 1.56194 D1 1.12098 0.00000 0.00000 -0.00034 -0.00034 1.12064 D2 -1.64431 0.00000 0.00000 -0.00023 -0.00023 -1.64454 D3 3.08405 -0.00001 0.00000 -0.00058 -0.00058 3.08347 D4 0.31876 -0.00001 0.00000 -0.00047 -0.00047 0.31828 D5 -0.59399 0.00000 0.00000 0.00016 0.00016 -0.59383 D6 2.92390 0.00001 0.00000 0.00027 0.00027 2.92418 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09399 0.00000 0.00000 0.00004 0.00004 -2.09396 D9 2.17952 0.00001 0.00000 0.00033 0.00033 2.17985 D10 -2.17952 -0.00001 0.00000 -0.00033 -0.00033 -2.17985 D11 2.00967 -0.00001 0.00000 -0.00029 -0.00029 2.00938 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09399 0.00000 0.00000 -0.00004 -0.00004 2.09396 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00967 0.00001 0.00000 0.00029 0.00029 -2.00938 D16 1.84591 0.00001 0.00000 -0.00004 -0.00004 1.84587 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80498 0.00002 0.00000 0.00081 0.00081 -1.80418 D19 -1.12095 0.00001 0.00000 0.00036 0.00036 -1.12059 D20 -3.08390 0.00001 0.00000 0.00052 0.00052 -3.08338 D21 0.59403 0.00000 0.00000 -0.00032 -0.00032 0.59370 D22 1.64434 0.00000 0.00000 0.00025 0.00025 1.64459 D23 -0.31861 0.00001 0.00000 0.00041 0.00041 -0.31820 D24 -2.92387 -0.00001 0.00000 -0.00043 -0.00043 -2.92430 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09400 0.00000 0.00000 -0.00004 -0.00004 2.09396 D27 -2.17951 -0.00001 0.00000 -0.00034 -0.00034 -2.17985 D28 2.17951 0.00001 0.00000 0.00034 0.00034 2.17985 D29 -2.00968 0.00001 0.00000 0.00030 0.00030 -2.00938 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09400 0.00000 0.00000 0.00004 0.00004 -2.09396 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00968 -0.00001 0.00000 -0.00030 -0.00030 2.00938 D34 -1.84587 0.00000 0.00000 0.00017 0.00017 -1.84570 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80491 -0.00002 0.00000 -0.00077 -0.00077 1.80414 D37 1.12095 -0.00001 0.00000 -0.00036 -0.00036 1.12059 D38 -1.64434 0.00000 0.00000 -0.00025 -0.00025 -1.64459 D39 -0.59403 0.00000 0.00000 0.00032 0.00032 -0.59370 D40 2.92387 0.00001 0.00000 0.00043 0.00043 2.92430 D41 3.08390 -0.00001 0.00000 -0.00052 -0.00052 3.08338 D42 0.31861 -0.00001 0.00000 -0.00041 -0.00041 0.31820 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84587 0.00000 0.00000 -0.00017 -0.00017 1.84570 D45 -1.80491 0.00002 0.00000 0.00077 0.00077 -1.80414 D46 -1.12098 0.00000 0.00000 0.00034 0.00034 -1.12064 D47 0.59399 0.00000 0.00000 -0.00016 -0.00016 0.59383 D48 -3.08405 0.00001 0.00000 0.00058 0.00058 -3.08347 D49 1.64431 0.00000 0.00000 0.00023 0.00023 1.64454 D50 -2.92390 -0.00001 0.00000 -0.00027 -0.00027 -2.92418 D51 -0.31876 0.00001 0.00000 0.00047 0.00047 -0.31828 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84591 -0.00001 0.00000 0.00004 0.00004 -1.84587 D54 1.80498 -0.00002 0.00000 -0.00081 -0.00081 1.80418 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 0.000027 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001453 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-2.128783D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2065 -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) 1.3933 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2067 -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) 1.3933 -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) 1.3933 -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) 2.2272 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2275 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.483 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7122 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9233 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.965 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5457 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4373 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2594 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1471 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1483 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4797 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7145 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9236 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9604 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5478 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4377 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4797 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5478 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9603 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9236 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7146 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4376 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2594 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1482 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1471 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.483 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5456 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.965 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9233 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7123 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4373 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4544 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4544 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4522 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4522 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.2276 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2122 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.7031 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2633 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0329 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5273 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.977 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8773 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8773 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1457 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0001 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9769 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1457 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.763 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.4179 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.2259 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6945 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0352 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2136 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2549 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5252 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9774 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8765 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8765 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1461 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) -0.0001 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9774 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1461 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7604 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.4138 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.2259 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2136 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0353 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5252 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6944 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2549 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7604 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.4138 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.2275 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0329 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.7031 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2122 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5273 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2634 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7629 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.4179 -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-270|Freq|RB3LYP|6-31G(d)|C6H10|SHP13|15-Oct -2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.103269,-1.220138,0.17703|C,1.428 127,0.00003,-0.411991|C,1.103352,1.220112,0.177203|C,-1.103352,1.22011 2,0.177202|C,-1.428127,0.00003,-0.411991|C,-1.103269,-1.220138,0.17702 9|H,1.328613,-2.146962,-0.344236|H,1.613557,0.000093,-1.487256|H,-1.61 3557,0.000093,-1.487257|H,-1.113619,-1.299897,1.260906|H,-1.328613,-2. 146962,-0.344236|H,1.113619,-1.299897,1.260906|H,1.32861,2.147018,-0.3 43953|H,1.113743,1.299725,1.261092|H,-1.113743,1.299725,1.261092|H,-1. 328609,2.147018,-0.343953||Version=EM64W-G09RevD.01|State=1-A|HF=-234. 5430786|RMSD=3.657e-009|RMSF=2.606e-005|ZeroPoint=0.140719|Thermal=0.1 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YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 2 minutes 54.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 15:23:25 2015.