Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4072. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Jan-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Optimising the cha ir and boarts part f-g\anti2_numbered_parte_converge_to_boat_PART_G_REOPTIMISATI ON_BLY3P_631GD_ATTEMPT 2.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.69189 1.00418 1.06995 C -0.37168 0.18251 1.38976 C -0.37168 -1.16147 1.06997 C -0.37168 -1.16147 -1.06997 C -0.37168 0.18251 -1.38976 C 0.69189 1.00418 -1.06995 H 0.63075 2.05648 1.27552 H -1.32451 0.65052 1.56777 H -1.32451 0.65052 -1.56777 H 1.68638 0.59891 -1.09617 H 0.63075 2.05648 -1.27552 H 1.68638 0.59891 1.09617 H -1.24121 -1.75691 1.27661 H 0.55734 -1.70025 1.09591 H 0.55734 -1.70025 -1.09591 H -1.24121 -1.75691 -1.27661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3851 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6458 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8606 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0356 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3988 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6895 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6695 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4626 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4689 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3841 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6595 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8373 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0933 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3832 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6764 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3841 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3832 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0933 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8373 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6595 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6764 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6695 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4689 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4626 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3851 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3988 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0356 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8606 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6458 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6895 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.763 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8937 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9757 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.319 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4323 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.911 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1402 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3631 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3631 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4967 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1402 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4967 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7625 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0528 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4059 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.893 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3974 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9387 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1112 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.4022 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.4022 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4866 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1112 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4866 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7625 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.893 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4059 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9387 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0528 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3974 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.763 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4323 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9757 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8937 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.911 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.319 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691892 1.004177 1.069945 2 6 0 -0.371675 0.182506 1.389761 3 6 0 -0.371675 -1.161475 1.069974 4 6 0 -0.371675 -1.161475 -1.069974 5 6 0 -0.371675 0.182506 -1.389761 6 6 0 0.691892 1.004177 -1.069945 7 1 0 0.630753 2.056479 1.275518 8 1 0 -1.324511 0.650517 1.567770 9 1 0 -1.324511 0.650517 -1.567770 10 1 0 1.686383 0.598909 -1.096169 11 1 0 0.630753 2.056479 -1.275518 12 1 0 1.686383 0.598909 1.096169 13 1 0 -1.241214 -1.756909 1.276607 14 1 0 0.557339 -1.700248 1.095905 15 1 0 0.557339 -1.700248 -1.095905 16 1 0 -1.241214 -1.756909 -1.276607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381521 0.000000 3 C 2.412721 1.381503 0.000000 4 C 3.224977 2.802959 2.139948 0.000000 5 C 2.802940 2.779522 2.802959 1.381503 0.000000 6 C 2.139891 2.802940 3.224977 2.412721 1.381521 7 H 1.073935 2.128306 3.376734 4.106266 3.408863 8 H 2.106843 1.076391 2.106896 3.338997 3.142279 9 H 3.338937 3.142279 3.338997 2.106896 1.076391 10 H 2.417707 3.254050 3.467957 2.708365 2.120186 11 H 2.571434 3.408863 4.106266 3.376734 2.128306 12 H 1.074217 2.120186 2.708365 3.467957 3.254050 13 H 3.376863 2.128435 1.073936 2.572369 3.409831 14 H 2.707895 2.119949 1.074252 2.417514 3.253670 15 H 3.467410 3.253670 2.417514 1.074252 2.119949 16 H 4.106922 3.409831 2.572369 1.073936 2.128435 6 7 8 9 10 6 C 0.000000 7 H 2.571434 0.000000 8 H 3.338937 2.425943 0.000000 9 H 2.106843 3.726134 3.135540 0.000000 10 H 1.074217 2.977207 4.020537 3.048041 0.000000 11 H 1.073935 2.551035 3.726134 2.425943 1.808599 12 H 2.417707 1.808599 3.048041 4.020537 2.192338 13 H 4.106922 4.248081 2.426399 3.727347 4.444184 14 H 3.467410 3.761735 3.047969 4.020276 3.371358 15 H 2.707895 4.443201 4.020276 3.047969 2.561418 16 H 3.376863 4.955757 3.727347 2.426399 3.762082 11 12 13 14 15 11 H 0.000000 12 H 2.977207 0.000000 13 H 4.955757 3.762082 0.000000 14 H 4.443201 2.561418 1.808496 0.000000 15 H 3.761735 3.371358 2.977720 2.191810 0.000000 16 H 4.248081 4.444184 2.553213 2.977720 1.808496 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691892 -1.004177 1.069945 2 6 0 0.371675 -0.182506 1.389761 3 6 0 0.371675 1.161475 1.069974 4 6 0 0.371675 1.161475 -1.069974 5 6 0 0.371675 -0.182506 -1.389761 6 6 0 -0.691892 -1.004177 -1.069945 7 1 0 -0.630753 -2.056479 1.275518 8 1 0 1.324511 -0.650517 1.567770 9 1 0 1.324511 -0.650517 -1.567770 10 1 0 -1.686383 -0.598909 -1.096169 11 1 0 -0.630753 -2.056479 -1.275518 12 1 0 -1.686383 -0.598909 1.096169 13 1 0 1.241214 1.756909 1.276607 14 1 0 -0.557339 1.700248 1.095905 15 1 0 -0.557339 1.700248 -1.095905 16 1 0 1.241214 1.756909 -1.276607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349044 3.7587328 2.3802574 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 228.8300276203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.92D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.540469192 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0087 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 nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 9.13D-02 1.18D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.48D-02 4.43D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.84D-04 2.47D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.39D-06 2.21D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.48D-09 9.54D-06. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.82D-12 3.27D-07. 7 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.73D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 151 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16595 Alpha occ. eigenvalues -- -10.16593 -0.80357 -0.75958 -0.69097 -0.63891 Alpha occ. eigenvalues -- -0.56784 -0.52635 -0.48258 -0.45114 -0.43953 Alpha occ. eigenvalues -- -0.39940 -0.38162 -0.37381 -0.35302 -0.34424 Alpha occ. eigenvalues -- -0.33464 -0.23462 -0.20689 Alpha virt. eigenvalues -- 0.00094 0.02222 0.09752 0.11803 0.13197 Alpha virt. eigenvalues -- 0.14517 0.14695 0.17900 0.18950 0.19805 Alpha virt. eigenvalues -- 0.20298 0.23934 0.24203 0.26940 0.33063 Alpha virt. eigenvalues -- 0.36953 0.41457 0.48178 0.50549 0.54229 Alpha virt. eigenvalues -- 0.55705 0.55981 0.57932 0.61240 0.62066 Alpha virt. eigenvalues -- 0.64043 0.64995 0.67850 0.72206 0.74160 Alpha virt. eigenvalues -- 0.78740 0.80553 0.84664 0.86286 0.88310 Alpha virt. eigenvalues -- 0.88548 0.89226 0.90478 0.91760 0.93642 Alpha virt. eigenvalues -- 0.95248 0.96988 0.99366 1.02551 1.13163 Alpha virt. eigenvalues -- 1.15342 1.22141 1.24559 1.29299 1.42458 Alpha virt. eigenvalues -- 1.52157 1.55513 1.56338 1.63385 1.66360 Alpha virt. eigenvalues -- 1.73483 1.77621 1.82362 1.86825 1.91885 Alpha virt. eigenvalues -- 1.97191 2.03264 2.05889 2.07522 2.10069 Alpha virt. eigenvalues -- 2.10204 2.17885 2.19779 2.27042 2.27190 Alpha virt. eigenvalues -- 2.32429 2.33678 2.38862 2.52110 2.53135 Alpha virt. eigenvalues -- 2.59524 2.60997 2.77418 2.82974 2.87281 Alpha virt. eigenvalues -- 2.92558 4.14223 4.27744 4.31845 4.40363 Alpha virt. eigenvalues -- 4.43176 4.54715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096623 0.575852 -0.041887 -0.025136 -0.029085 0.108802 2 C 0.575852 4.718022 0.575908 -0.029075 -0.050079 -0.029085 3 C -0.041887 0.575908 5.096535 0.108790 -0.029075 -0.025136 4 C -0.025136 -0.029075 0.108790 5.096535 0.575908 -0.041887 5 C -0.029085 -0.050079 -0.029075 0.575908 4.718022 0.575852 6 C 0.108802 -0.029085 -0.025136 -0.041887 0.575852 5.096623 7 H 0.366582 -0.025942 0.005718 0.000257 0.000408 -0.008869 8 H -0.056202 0.380604 -0.056211 0.000434 -0.001402 0.000439 9 H 0.000439 -0.001402 0.000434 -0.056211 0.380604 -0.056202 10 H -0.014690 -0.001679 0.001409 -0.009744 -0.035259 0.372698 11 H -0.008869 0.000408 0.000257 0.005718 -0.025942 0.366582 12 H 0.372698 -0.035259 -0.009744 0.001409 -0.001679 -0.014690 13 H 0.005718 -0.025936 0.366574 -0.008862 0.000408 0.000257 14 H -0.009744 -0.035292 0.372690 -0.014702 -0.001682 0.001413 15 H 0.001413 -0.001682 -0.014702 0.372690 -0.035292 -0.009744 16 H 0.000257 0.000408 -0.008862 0.366574 -0.025936 0.005718 7 8 9 10 11 12 1 C 0.366582 -0.056202 0.000439 -0.014690 -0.008869 0.372698 2 C -0.025942 0.380604 -0.001402 -0.001679 0.000408 -0.035259 3 C 0.005718 -0.056211 0.000434 0.001409 0.000257 -0.009744 4 C 0.000257 0.000434 -0.056211 -0.009744 0.005718 0.001409 5 C 0.000408 -0.001402 0.380604 -0.035259 -0.025942 -0.001679 6 C -0.008869 0.000439 -0.056202 0.372698 0.366582 -0.014690 7 H 0.567296 -0.007522 0.000077 0.001115 -0.002172 -0.042044 8 H -0.007522 0.619655 -0.000458 -0.000072 0.000077 0.006183 9 H 0.000077 -0.000458 0.619655 0.006183 -0.007522 -0.000072 10 H 0.001115 -0.000072 0.006183 0.574835 -0.042044 -0.005141 11 H -0.002172 0.000077 -0.007522 -0.042044 0.567296 0.001115 12 H -0.042044 0.006183 -0.000072 -0.005141 0.001115 0.574835 13 H -0.000240 -0.007513 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000053 0.006185 -0.000072 -0.000227 -0.000011 0.005329 15 H -0.000011 -0.000072 0.006185 0.005329 -0.000053 -0.000227 16 H -0.000002 0.000077 -0.007513 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005718 -0.009744 0.001413 0.000257 2 C -0.025936 -0.035292 -0.001682 0.000408 3 C 0.366574 0.372690 -0.014702 -0.008862 4 C -0.008862 -0.014702 0.372690 0.366574 5 C 0.000408 -0.001682 -0.035292 -0.025936 6 C 0.000257 0.001413 -0.009744 0.005718 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007513 0.006185 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006185 -0.007513 10 H -0.000011 -0.000227 0.005329 -0.000054 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000054 0.005329 -0.000227 -0.000011 13 H 0.567297 -0.042050 0.001115 -0.002162 14 H -0.042050 0.574934 -0.005142 0.001115 15 H 0.001115 -0.005142 0.574934 -0.042050 16 H -0.002162 0.001115 -0.042050 0.567297 Mulliken charges: 1 1 C -0.342772 2 C -0.015770 3 C -0.342697 4 C -0.342697 5 C -0.015770 6 C -0.342772 7 H 0.145399 8 H 0.115797 9 H 0.115797 10 H 0.147351 11 H 0.145399 12 H 0.147351 13 H 0.145384 14 H 0.147308 15 H 0.147308 16 H 0.145384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050022 2 C 0.100027 3 C -0.050005 4 C -0.050005 5 C 0.100027 6 C -0.050022 APT charges: 1 1 C -0.861197 2 C -0.425615 3 C -0.861424 4 C -0.861424 5 C -0.425615 6 C -0.861197 7 H 0.496048 8 H 0.400306 9 H 0.400306 10 H 0.377857 11 H 0.496048 12 H 0.377857 13 H 0.496360 14 H 0.377664 15 H 0.377664 16 H 0.496360 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012709 2 C -0.025309 3 C 0.012601 4 C 0.012601 5 C -0.025309 6 C 0.012709 Electronic spatial extent (au): = 585.5465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0512 Y= 0.0243 Z= 0.0000 Tot= 0.0566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4860 YY= -35.5235 ZZ= -42.6463 XY= -0.0248 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3993 YY= 2.3617 ZZ= -4.7610 XY= -0.0248 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0136 YYY= -1.6013 ZZZ= 0.0000 XYY= 0.3964 XXY= 1.4082 XXZ= 0.0000 XZZ= 1.9505 YZZ= -0.9496 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.2133 YYYY= -270.6021 ZZZZ= -413.3481 XXXY= -43.9592 XXXZ= 0.0000 YYYX= -42.3562 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6938 XXZZ= -83.3604 YYZZ= -108.0315 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.9576 N-N= 2.288300276203D+02 E-N=-1.000079527846D+03 KE= 2.325247229755D+02 Symmetry A' KE= 1.161674772528D+02 Symmetry A" KE= 1.163572457226D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.157 21.241 122.977 0.000 0.000 117.740 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180498 0.002393979 -0.002472213 2 6 0.002028655 -0.000952873 0.009733083 3 6 -0.001918859 -0.001365591 -0.002616319 4 6 -0.001918859 -0.001365591 0.002616319 5 6 0.002028655 -0.000952873 -0.009733083 6 6 -0.000180498 0.002393979 0.002472213 7 1 0.000229824 0.009073818 0.002896833 8 1 -0.009174435 0.004483124 0.000938654 9 1 -0.009174435 0.004483124 -0.000938654 10 1 0.008503936 -0.003031736 -0.000705179 11 1 0.000229824 0.009073818 -0.002896833 12 1 0.008503936 -0.003031736 0.000705179 13 1 -0.007058781 -0.005712353 0.002858999 14 1 0.007570158 -0.004888369 0.000765084 15 1 0.007570158 -0.004888369 -0.000765084 16 1 -0.007058781 -0.005712353 -0.002858999 ------------------------------------------------------------------- Cartesian Forces: Max 0.009733083 RMS 0.004892076 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012875542 RMS 0.004345149 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03731 0.00245 0.00765 0.00924 0.01292 Eigenvalues --- 0.01473 0.02533 0.02668 0.03206 0.03329 Eigenvalues --- 0.03982 0.04144 0.04423 0.05101 0.05432 Eigenvalues --- 0.05571 0.05598 0.05679 0.05891 0.06206 Eigenvalues --- 0.07216 0.07273 0.08440 0.10980 0.11033 Eigenvalues --- 0.12231 0.13602 0.18822 0.37734 0.37989 Eigenvalues --- 0.38211 0.38340 0.38593 0.38815 0.38875 Eigenvalues --- 0.38877 0.38886 0.39100 0.40934 0.46108 Eigenvalues --- 0.46409 0.54969 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D21 D6 1 -0.56760 0.56489 -0.12097 0.12097 0.12079 D41 D33 D18 D5 D38 1 -0.12079 -0.11920 0.11920 0.11822 -0.11822 RFO step: Lambda0=2.330706071D-07 Lambda=-4.86299692D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02816048 RMS(Int)= 0.00011479 Iteration 2 RMS(Cart)= 0.00010414 RMS(Int)= 0.00003627 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003627 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 0.01284 0.00000 0.02265 0.02265 2.63334 R2 4.04381 0.00647 0.00000 0.08599 0.08599 4.12980 R3 2.02944 0.00943 0.00000 0.02369 0.02369 2.05314 R4 2.02998 0.00903 0.00000 0.02294 0.02294 2.05292 R5 2.61066 0.01288 0.00000 0.02225 0.02225 2.63292 R6 2.03408 0.01023 0.00000 0.02636 0.02636 2.06044 R7 4.04392 0.00634 0.00000 0.08852 0.08852 4.13244 R8 2.02944 0.00943 0.00000 0.02370 0.02370 2.05314 R9 2.03004 0.00902 0.00000 0.02287 0.02287 2.05291 R10 2.61066 0.01288 0.00000 0.02225 0.02225 2.63292 R11 2.03004 0.00902 0.00000 0.02287 0.02287 2.05291 R12 2.02944 0.00943 0.00000 0.02370 0.02370 2.05314 R13 2.61070 0.01284 0.00000 0.02265 0.02265 2.63334 R14 2.03408 0.01023 0.00000 0.02636 0.02636 2.06044 R15 2.02998 0.00903 0.00000 0.02294 0.02294 2.05292 R16 2.02944 0.00943 0.00000 0.02369 0.02369 2.05314 A1 1.80441 0.00058 0.00000 0.00554 0.00547 1.80988 A2 2.08821 -0.00013 0.00000 -0.00022 -0.00033 2.08788 A3 2.07451 -0.00009 0.00000 -0.00051 -0.00051 2.07400 A4 1.76340 0.00091 0.00000 0.01517 0.01517 1.77857 A5 1.59521 -0.00049 0.00000 -0.00910 -0.00908 1.58613 A6 2.00171 -0.00032 0.00000 -0.00572 -0.00569 1.99602 A7 2.12353 0.00033 0.00000 0.00677 0.00674 2.13027 A8 2.05011 -0.00032 0.00000 -0.00502 -0.00502 2.04509 A9 2.05022 -0.00034 0.00000 -0.00525 -0.00525 2.04497 A10 1.80439 0.00061 0.00000 0.00508 0.00501 1.80940 A11 2.08845 -0.00015 0.00000 -0.00034 -0.00044 2.08801 A12 2.07410 -0.00008 0.00000 0.00015 0.00015 2.07425 A13 1.76441 0.00087 0.00000 0.01416 0.01415 1.77857 A14 1.59494 -0.00046 0.00000 -0.00905 -0.00902 1.58592 A15 2.00148 -0.00032 0.00000 -0.00551 -0.00548 1.99601 A16 1.80439 0.00061 0.00000 0.00508 0.00501 1.80940 A17 1.59494 -0.00046 0.00000 -0.00905 -0.00902 1.58592 A18 1.76441 0.00087 0.00000 0.01416 0.01415 1.77857 A19 2.07410 -0.00008 0.00000 0.00015 0.00015 2.07425 A20 2.08845 -0.00015 0.00000 -0.00034 -0.00044 2.08801 A21 2.00148 -0.00032 0.00000 -0.00551 -0.00548 1.99601 A22 2.12353 0.00033 0.00000 0.00677 0.00674 2.13027 A23 2.05022 -0.00034 0.00000 -0.00525 -0.00525 2.04497 A24 2.05011 -0.00032 0.00000 -0.00502 -0.00502 2.04509 A25 1.80441 0.00058 0.00000 0.00554 0.00547 1.80988 A26 1.59521 -0.00049 0.00000 -0.00910 -0.00908 1.58613 A27 1.76340 0.00091 0.00000 0.01517 0.01517 1.77857 A28 2.07451 -0.00009 0.00000 -0.00051 -0.00051 2.07400 A29 2.08821 -0.00013 0.00000 -0.00022 -0.00033 2.08788 A30 2.00171 -0.00032 0.00000 -0.00572 -0.00569 1.99602 D1 1.13033 -0.00143 0.00000 -0.01475 -0.01476 1.11557 D2 -1.63875 -0.00036 0.00000 -0.00300 -0.00300 -1.64176 D3 3.07136 0.00005 0.00000 0.00794 0.00791 3.07927 D4 0.30227 0.00113 0.00000 0.01968 0.01967 0.32195 D5 -0.60096 -0.00117 0.00000 -0.00706 -0.00706 -0.60802 D6 2.91315 -0.00009 0.00000 0.00469 0.00470 2.91785 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09684 0.00014 0.00000 0.00224 0.00227 -2.09457 D9 2.17055 0.00047 0.00000 0.00836 0.00845 2.17900 D10 -2.17055 -0.00047 0.00000 -0.00836 -0.00845 -2.17900 D11 2.01580 -0.00033 0.00000 -0.00612 -0.00618 2.00962 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09684 -0.00014 0.00000 -0.00224 -0.00227 2.09457 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 0.00033 0.00000 0.00612 0.00618 -2.00962 D16 -1.13032 0.00142 0.00000 0.01498 0.01499 -1.11533 D17 -3.07270 -0.00002 0.00000 -0.00607 -0.00605 -3.07875 D18 0.60050 0.00121 0.00000 0.00730 0.00730 0.60780 D19 1.63874 0.00035 0.00000 0.00328 0.00328 1.64202 D20 -0.30364 -0.00110 0.00000 -0.01777 -0.01776 -0.32140 D21 -2.91363 0.00014 0.00000 -0.00440 -0.00441 -2.91804 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09634 -0.00012 0.00000 -0.00162 -0.00164 2.09469 D24 -2.17123 -0.00045 0.00000 -0.00764 -0.00771 -2.17894 D25 2.17123 0.00045 0.00000 0.00764 0.00771 2.17894 D26 -2.01562 0.00033 0.00000 0.00602 0.00607 -2.00955 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09634 0.00012 0.00000 0.00162 0.00164 -2.09469 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01562 -0.00033 0.00000 -0.00602 -0.00607 2.00955 D31 1.13032 -0.00142 0.00000 -0.01498 -0.01499 1.11533 D32 -1.63874 -0.00035 0.00000 -0.00328 -0.00328 -1.64202 D33 -0.60050 -0.00121 0.00000 -0.00730 -0.00730 -0.60780 D34 2.91363 -0.00014 0.00000 0.00440 0.00441 2.91804 D35 3.07270 0.00002 0.00000 0.00607 0.00605 3.07875 D36 0.30364 0.00110 0.00000 0.01777 0.01776 0.32140 D37 -1.13033 0.00143 0.00000 0.01475 0.01476 -1.11557 D38 0.60096 0.00117 0.00000 0.00706 0.00706 0.60802 D39 -3.07136 -0.00005 0.00000 -0.00794 -0.00791 -3.07927 D40 1.63875 0.00036 0.00000 0.00300 0.00300 1.64176 D41 -2.91315 0.00009 0.00000 -0.00469 -0.00470 -2.91785 D42 -0.30227 -0.00113 0.00000 -0.01968 -0.01967 -0.32195 Item Value Threshold Converged? Maximum Force 0.012876 0.000450 NO RMS Force 0.004345 0.000300 NO Maximum Displacement 0.078050 0.001800 NO RMS Displacement 0.028166 0.001200 NO Predicted change in Energy=-2.499073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696053 1.016338 1.092697 2 6 0 -0.369879 0.181625 1.422694 3 6 0 -0.378424 -1.172153 1.093396 4 6 0 -0.378424 -1.172153 -1.093396 5 6 0 -0.369879 0.181625 -1.422694 6 6 0 0.696053 1.016338 -1.092697 7 1 0 0.636401 2.077769 1.316820 8 1 0 -1.334494 0.655153 1.607434 9 1 0 -1.334494 0.655153 -1.607434 10 1 0 1.703712 0.610731 -1.109358 11 1 0 0.636401 2.077769 -1.316820 12 1 0 1.703712 0.610731 1.109358 13 1 0 -1.254745 -1.774034 1.317511 14 1 0 0.558666 -1.721474 1.109822 15 1 0 0.558666 -1.721474 -1.109822 16 1 0 -1.254745 -1.774034 -1.317511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393504 0.000000 3 C 2.438031 1.393279 0.000000 4 C 3.274599 2.857183 2.186791 0.000000 5 C 2.856598 2.845388 2.857183 1.393279 0.000000 6 C 2.185395 2.856598 3.274599 2.438031 1.393504 7 H 1.086473 2.149226 3.412006 4.171451 3.480359 8 H 2.125683 1.090339 2.125406 3.398175 3.215025 9 H 3.397688 3.215025 3.398175 2.125406 1.090339 10 H 2.455391 3.300788 3.516545 2.741208 2.140582 11 H 2.633622 3.480359 4.171451 3.412006 2.149226 12 H 1.086357 2.140582 2.741208 3.516545 3.300788 13 H 3.412086 2.149106 1.086475 2.634895 3.480850 14 H 2.741311 2.140531 1.086352 2.456432 3.301154 15 H 3.516473 3.301154 2.456432 1.086352 2.140531 16 H 4.171438 3.480850 2.634895 1.086475 2.149106 6 7 8 9 10 6 C 0.000000 7 H 2.633622 0.000000 8 H 3.397688 2.448004 0.000000 9 H 2.125683 3.802568 3.214867 0.000000 10 H 1.086357 3.029471 4.075982 3.079082 0.000000 11 H 1.086473 2.633640 3.802568 2.448004 1.826032 12 H 2.455391 1.826032 3.079082 4.075982 2.218716 13 H 4.171438 4.291017 2.447726 3.802974 4.508799 14 H 3.516473 3.805672 3.078965 4.076259 3.416880 15 H 2.741311 4.508756 4.076259 3.078965 2.598136 16 H 3.412086 5.035129 3.802974 2.447726 3.805640 11 12 13 14 15 11 H 0.000000 12 H 3.029471 0.000000 13 H 5.035129 3.805640 0.000000 14 H 4.508756 2.598136 1.826022 0.000000 15 H 3.805672 3.416880 3.030374 2.219644 0.000000 16 H 4.291017 4.508799 2.635021 3.030374 1.826022 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177106 -1.219033 1.092697 2 6 0 0.411853 0.000017 1.422694 3 6 0 -0.177106 1.218998 1.093396 4 6 0 -0.177106 1.218998 -1.093396 5 6 0 0.411853 0.000017 -1.422694 6 6 0 -0.177106 -1.219033 -1.092697 7 1 0 0.344228 -2.145534 1.316820 8 1 0 1.486428 0.000077 1.607434 9 1 0 1.486428 0.000077 -1.607434 10 1 0 -1.260386 -1.299031 -1.109358 11 1 0 0.344228 -2.145534 -1.316820 12 1 0 -1.260386 -1.299031 1.109358 13 1 0 0.344263 2.145483 1.317511 14 1 0 -1.260377 1.299105 1.109822 15 1 0 -1.260377 1.299105 -1.109822 16 1 0 0.344263 2.145483 -1.317511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4489939 3.6099299 2.2994889 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.7108838714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Optimising the chair and boarts part f-g\anti2_numbered_parte_converge_to_boat_PART_G_REOPTIMISATION_BLY3P_631GD_ATTEMPT 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974070 0.000000 0.000000 -0.226246 Ang= -26.15 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543055515 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240687 0.000120737 0.000300518 2 6 0.000436137 -0.000241575 0.000723463 3 6 -0.000238298 0.000116532 0.000464504 4 6 -0.000238298 0.000116532 -0.000464504 5 6 0.000436137 -0.000241575 -0.000723463 6 6 -0.000240687 0.000120737 -0.000300518 7 1 0.000069140 0.000389313 0.000263100 8 1 -0.000466649 0.000241734 -0.000004300 9 1 -0.000466649 0.000241734 0.000004300 10 1 0.000380082 -0.000114901 -0.000052105 11 1 0.000069140 0.000389313 -0.000263100 12 1 0.000380082 -0.000114901 0.000052105 13 1 -0.000271589 -0.000287565 0.000248408 14 1 0.000331864 -0.000224276 0.000005298 15 1 0.000331864 -0.000224276 -0.000005298 16 1 -0.000271589 -0.000287565 -0.000248408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723463 RMS 0.000306982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001066614 RMS 0.000247654 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03733 0.00245 0.00765 0.00897 0.01292 Eigenvalues --- 0.01476 0.02533 0.02668 0.03208 0.03329 Eigenvalues --- 0.03982 0.04144 0.04423 0.05101 0.05432 Eigenvalues --- 0.05571 0.05575 0.05679 0.05889 0.06206 Eigenvalues --- 0.07095 0.07272 0.08251 0.10979 0.11033 Eigenvalues --- 0.12231 0.13600 0.18802 0.37734 0.37855 Eigenvalues --- 0.38211 0.38340 0.38593 0.38815 0.38839 Eigenvalues --- 0.38876 0.38886 0.38889 0.40934 0.46104 Eigenvalues --- 0.46407 0.54729 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D41 1 -0.57106 0.56358 0.12110 -0.12110 -0.12078 D6 D18 D33 D38 D5 1 0.12078 0.11940 -0.11940 -0.11819 0.11819 RFO step: Lambda0=2.092585021D-07 Lambda=-6.49373196D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00583376 RMS(Int)= 0.00001175 Iteration 2 RMS(Cart)= 0.00001218 RMS(Int)= 0.00000621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000621 ClnCor: largest displacement from symmetrization is 1.00D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63334 0.00048 0.00000 -0.00040 -0.00040 2.63295 R2 4.12980 0.00099 0.00000 0.03444 0.03444 4.16424 R3 2.05314 0.00043 0.00000 0.00105 0.00105 2.05419 R4 2.05292 0.00040 0.00000 0.00100 0.00100 2.05392 R5 2.63292 0.00047 0.00000 0.00013 0.00013 2.63304 R6 2.06044 0.00052 0.00000 0.00155 0.00155 2.06200 R7 4.13244 0.00107 0.00000 0.03122 0.03122 4.16366 R8 2.05314 0.00043 0.00000 0.00105 0.00105 2.05419 R9 2.05291 0.00040 0.00000 0.00101 0.00101 2.05392 R10 2.63292 0.00047 0.00000 0.00013 0.00013 2.63304 R11 2.05291 0.00040 0.00000 0.00101 0.00101 2.05392 R12 2.05314 0.00043 0.00000 0.00105 0.00105 2.05419 R13 2.63334 0.00048 0.00000 -0.00040 -0.00040 2.63295 R14 2.06044 0.00052 0.00000 0.00155 0.00155 2.06200 R15 2.05292 0.00040 0.00000 0.00100 0.00100 2.05392 R16 2.05314 0.00043 0.00000 0.00105 0.00105 2.05419 A1 1.80988 0.00008 0.00000 -0.00324 -0.00324 1.80664 A2 2.08788 -0.00003 0.00000 0.00158 0.00157 2.08946 A3 2.07400 -0.00001 0.00000 0.00177 0.00175 2.07575 A4 1.77857 0.00014 0.00000 0.00062 0.00062 1.77920 A5 1.58613 -0.00008 0.00000 -0.00559 -0.00559 1.58054 A6 1.99602 -0.00003 0.00000 0.00088 0.00088 1.99689 A7 2.13027 0.00006 0.00000 0.00355 0.00354 2.13381 A8 2.04509 -0.00006 0.00000 -0.00060 -0.00061 2.04448 A9 2.04497 -0.00004 0.00000 -0.00045 -0.00046 2.04451 A10 1.80940 0.00006 0.00000 -0.00266 -0.00266 1.80675 A11 2.08801 -0.00003 0.00000 0.00139 0.00138 2.08940 A12 2.07425 -0.00001 0.00000 0.00143 0.00141 2.07566 A13 1.77857 0.00014 0.00000 0.00077 0.00077 1.77933 A14 1.58592 -0.00010 0.00000 -0.00528 -0.00528 1.58063 A15 1.99601 -0.00003 0.00000 0.00087 0.00086 1.99686 A16 1.80940 0.00006 0.00000 -0.00266 -0.00266 1.80675 A17 1.58592 -0.00010 0.00000 -0.00528 -0.00528 1.58063 A18 1.77857 0.00014 0.00000 0.00077 0.00077 1.77933 A19 2.07425 -0.00001 0.00000 0.00143 0.00141 2.07566 A20 2.08801 -0.00003 0.00000 0.00139 0.00138 2.08940 A21 1.99601 -0.00003 0.00000 0.00087 0.00086 1.99686 A22 2.13027 0.00006 0.00000 0.00355 0.00354 2.13381 A23 2.04497 -0.00004 0.00000 -0.00045 -0.00046 2.04451 A24 2.04509 -0.00006 0.00000 -0.00060 -0.00061 2.04448 A25 1.80988 0.00008 0.00000 -0.00324 -0.00324 1.80664 A26 1.58613 -0.00008 0.00000 -0.00559 -0.00559 1.58054 A27 1.77857 0.00014 0.00000 0.00062 0.00062 1.77920 A28 2.07400 -0.00001 0.00000 0.00177 0.00175 2.07575 A29 2.08788 -0.00003 0.00000 0.00158 0.00157 2.08946 A30 1.99602 -0.00003 0.00000 0.00088 0.00088 1.99689 D1 1.11557 -0.00018 0.00000 0.00410 0.00410 1.11967 D2 -1.64176 -0.00007 0.00000 -0.00307 -0.00307 -1.64483 D3 3.07927 0.00004 0.00000 0.00334 0.00334 3.08261 D4 0.32195 0.00015 0.00000 -0.00382 -0.00382 0.31812 D5 -0.60802 -0.00013 0.00000 0.01209 0.01209 -0.59593 D6 2.91785 -0.00002 0.00000 0.00492 0.00492 2.92277 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09457 0.00003 0.00000 0.00029 0.00028 -2.09429 D9 2.17900 0.00006 0.00000 0.00066 0.00065 2.17965 D10 -2.17900 -0.00006 0.00000 -0.00066 -0.00065 -2.17965 D11 2.00962 -0.00003 0.00000 -0.00036 -0.00037 2.00925 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09457 -0.00003 0.00000 -0.00029 -0.00028 2.09429 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00962 0.00003 0.00000 0.00036 0.00037 -2.00925 D16 -1.11533 0.00018 0.00000 -0.00439 -0.00439 -1.11972 D17 -3.07875 -0.00003 0.00000 -0.00413 -0.00413 -3.08288 D18 0.60780 0.00010 0.00000 -0.01177 -0.01178 0.59602 D19 1.64202 0.00007 0.00000 0.00275 0.00275 1.64477 D20 -0.32140 -0.00014 0.00000 0.00301 0.00301 -0.31839 D21 -2.91804 -0.00002 0.00000 -0.00464 -0.00464 -2.92268 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09469 -0.00003 0.00000 -0.00046 -0.00045 2.09424 D24 -2.17894 -0.00006 0.00000 -0.00075 -0.00075 -2.17969 D25 2.17894 0.00006 0.00000 0.00075 0.00075 2.17969 D26 -2.00955 0.00003 0.00000 0.00029 0.00029 -2.00926 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09469 0.00003 0.00000 0.00046 0.00045 -2.09424 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00955 -0.00003 0.00000 -0.00029 -0.00029 2.00926 D31 1.11533 -0.00018 0.00000 0.00439 0.00439 1.11972 D32 -1.64202 -0.00007 0.00000 -0.00275 -0.00275 -1.64477 D33 -0.60780 -0.00010 0.00000 0.01177 0.01178 -0.59602 D34 2.91804 0.00002 0.00000 0.00464 0.00464 2.92268 D35 3.07875 0.00003 0.00000 0.00413 0.00413 3.08288 D36 0.32140 0.00014 0.00000 -0.00301 -0.00301 0.31839 D37 -1.11557 0.00018 0.00000 -0.00410 -0.00410 -1.11967 D38 0.60802 0.00013 0.00000 -0.01209 -0.01209 0.59593 D39 -3.07927 -0.00004 0.00000 -0.00334 -0.00334 -3.08261 D40 1.64176 0.00007 0.00000 0.00307 0.00307 1.64483 D41 -2.91785 0.00002 0.00000 -0.00492 -0.00492 -2.92277 D42 -0.32195 -0.00015 0.00000 0.00382 0.00382 -0.31812 Item Value Threshold Converged? Maximum Force 0.001067 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.018690 0.001800 NO RMS Displacement 0.005838 0.001200 NO Predicted change in Energy=-3.246977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696426 1.017371 1.101809 2 6 0 -0.369740 0.181567 1.427374 3 6 0 -0.379066 -1.173141 1.101657 4 6 0 -0.379066 -1.173141 -1.101657 5 6 0 -0.369740 0.181567 -1.427374 6 6 0 0.696426 1.017371 -1.101809 7 1 0 0.636883 2.079213 1.326710 8 1 0 -1.334850 0.655431 1.613512 9 1 0 -1.334850 0.655431 -1.613512 10 1 0 1.704744 0.611783 -1.112402 11 1 0 0.636883 2.079213 -1.326710 12 1 0 1.704744 0.611783 1.112402 13 1 0 -1.255589 -1.775388 1.326701 14 1 0 0.558483 -1.722880 1.112350 15 1 0 0.558483 -1.722880 -1.112350 16 1 0 -1.255589 -1.775388 -1.326701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393295 0.000000 3 C 2.440292 1.393346 0.000000 4 C 3.287901 2.869028 2.203315 0.000000 5 C 2.869155 2.854749 2.869028 1.393346 0.000000 6 C 2.203619 2.869155 3.287901 2.440292 1.393295 7 H 1.087030 2.150461 3.414763 4.184128 3.492754 8 H 2.125776 1.091161 2.125841 3.410183 3.225365 9 H 3.410287 3.225365 3.410183 2.125841 1.091161 10 H 2.466564 3.307421 3.525660 2.743781 2.141910 11 H 2.651181 3.492754 4.184128 3.414763 2.150461 12 H 1.086885 2.141910 2.743781 3.525660 3.307421 13 H 3.414738 2.150473 1.087031 2.651022 3.492754 14 H 2.743741 2.141905 1.086888 2.466382 3.307373 15 H 3.525692 3.307373 2.466382 1.086888 2.141905 16 H 4.184199 3.492754 2.651022 1.087031 2.150473 6 7 8 9 10 6 C 0.000000 7 H 2.651181 0.000000 8 H 3.410287 2.448906 0.000000 9 H 2.125776 3.815730 3.227025 0.000000 10 H 1.086885 3.040221 4.083093 3.080933 0.000000 11 H 1.087030 2.653421 3.815730 2.448906 1.827459 12 H 2.466564 1.827459 3.080933 4.083093 2.224803 13 H 4.184199 4.294111 2.448964 3.815759 4.517895 14 H 3.525692 3.808937 3.080948 4.083063 3.422585 15 H 2.743741 4.517861 4.083063 3.080948 2.600878 16 H 3.414738 5.047770 3.815759 2.448964 3.808947 11 12 13 14 15 11 H 0.000000 12 H 3.040221 0.000000 13 H 5.047770 3.808947 0.000000 14 H 4.517861 2.600878 1.827447 0.000000 15 H 3.808937 3.422585 3.040162 2.224701 0.000000 16 H 4.294111 4.517895 2.653402 3.040162 1.827447 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177000 -1.220140 1.101809 2 6 0 0.411679 -0.000003 1.427374 3 6 0 -0.177000 1.220152 1.101657 4 6 0 -0.177000 1.220152 -1.101657 5 6 0 0.411679 -0.000003 -1.427374 6 6 0 -0.177000 -1.220140 -1.101809 7 1 0 0.344426 -2.147054 1.326710 8 1 0 1.486847 -0.000019 1.613512 9 1 0 1.486847 -0.000019 -1.613512 10 1 0 -1.260862 -1.300456 -1.112402 11 1 0 0.344426 -2.147054 -1.326710 12 1 0 -1.260862 -1.300456 1.112402 13 1 0 0.344381 2.147058 1.326701 14 1 0 -1.260867 1.300422 1.112350 15 1 0 -1.260867 1.300422 -1.112350 16 1 0 0.344381 2.147058 -1.326701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421064 3.5740863 2.2831283 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.2219575331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Optimising the chair and boarts part f-g\anti2_numbered_parte_converge_to_boat_PART_G_REOPTIMISATION_BLY3P_631GD_ATTEMPT 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543092102 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011919 -0.000005545 0.000083702 2 6 0.000004390 0.000008665 0.000167496 3 6 -0.000001268 0.000007792 0.000052747 4 6 -0.000001268 0.000007792 -0.000052747 5 6 0.000004390 0.000008665 -0.000167496 6 6 -0.000011919 -0.000005545 -0.000083702 7 1 0.000001975 -0.000033264 0.000029276 8 1 0.000015917 -0.000010619 -0.000017059 9 1 0.000015917 -0.000010619 0.000017059 10 1 -0.000019280 0.000004326 -0.000011776 11 1 0.000001975 -0.000033264 -0.000029276 12 1 -0.000019280 0.000004326 0.000011776 13 1 0.000027120 0.000017865 0.000025039 14 1 -0.000016936 0.000010780 0.000018013 15 1 -0.000016936 0.000010780 -0.000018013 16 1 0.000027120 0.000017865 -0.000025039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167496 RMS 0.000042689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198522 RMS 0.000035294 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03736 0.00245 0.00765 0.00876 0.01292 Eigenvalues --- 0.01476 0.02533 0.02668 0.03199 0.03329 Eigenvalues --- 0.03982 0.04144 0.04423 0.05101 0.05432 Eigenvalues --- 0.05526 0.05571 0.05679 0.05885 0.06206 Eigenvalues --- 0.06904 0.07272 0.08073 0.10979 0.11033 Eigenvalues --- 0.12231 0.13600 0.18707 0.37734 0.37863 Eigenvalues --- 0.38211 0.38340 0.38593 0.38815 0.38848 Eigenvalues --- 0.38876 0.38886 0.38891 0.40934 0.46102 Eigenvalues --- 0.46406 0.54735 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D21 1 0.56749 -0.56719 -0.12145 0.12145 0.12094 D34 D38 D5 D18 D33 1 -0.12094 -0.11937 0.11937 0.11882 -0.11882 RFO step: Lambda0=1.084410111D-08 Lambda=-1.86692013D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111369 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63295 -0.00003 0.00000 -0.00013 -0.00013 2.63282 R2 4.16424 0.00020 0.00000 0.00578 0.00578 4.17001 R3 2.05419 -0.00003 0.00000 -0.00008 -0.00008 2.05411 R4 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05385 R5 2.63304 -0.00002 0.00000 -0.00022 -0.00022 2.63282 R6 2.06200 -0.00002 0.00000 -0.00005 -0.00005 2.06195 R7 4.16366 0.00017 0.00000 0.00631 0.00631 4.16998 R8 2.05419 -0.00003 0.00000 -0.00008 -0.00008 2.05411 R9 2.05392 -0.00002 0.00000 -0.00007 -0.00007 2.05385 R10 2.63304 -0.00002 0.00000 -0.00022 -0.00022 2.63282 R11 2.05392 -0.00002 0.00000 -0.00007 -0.00007 2.05385 R12 2.05419 -0.00003 0.00000 -0.00008 -0.00008 2.05411 R13 2.63295 -0.00003 0.00000 -0.00013 -0.00013 2.63282 R14 2.06200 -0.00002 0.00000 -0.00005 -0.00005 2.06195 R15 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05385 R16 2.05419 -0.00003 0.00000 -0.00008 -0.00008 2.05411 A1 1.80664 0.00003 0.00000 -0.00033 -0.00033 1.80631 A2 2.08946 -0.00002 0.00000 0.00013 0.00013 2.08959 A3 2.07575 -0.00001 0.00000 0.00014 0.00014 2.07589 A4 1.77920 0.00002 0.00000 0.00023 0.00023 1.77943 A5 1.58054 -0.00002 0.00000 -0.00088 -0.00088 1.57966 A6 1.99689 0.00000 0.00000 0.00023 0.00022 1.99712 A7 2.13381 -0.00006 0.00000 0.00022 0.00022 2.13403 A8 2.04448 0.00003 0.00000 0.00011 0.00011 2.04458 A9 2.04451 0.00002 0.00000 0.00008 0.00008 2.04458 A10 1.80675 0.00003 0.00000 -0.00043 -0.00043 1.80632 A11 2.08940 -0.00002 0.00000 0.00019 0.00019 2.08959 A12 2.07566 -0.00001 0.00000 0.00023 0.00023 2.07589 A13 1.77933 0.00002 0.00000 0.00008 0.00008 1.77941 A14 1.58063 -0.00001 0.00000 -0.00098 -0.00098 1.57966 A15 1.99686 0.00000 0.00000 0.00026 0.00025 1.99712 A16 1.80675 0.00003 0.00000 -0.00043 -0.00043 1.80632 A17 1.58063 -0.00001 0.00000 -0.00098 -0.00098 1.57966 A18 1.77933 0.00002 0.00000 0.00008 0.00008 1.77941 A19 2.07566 -0.00001 0.00000 0.00023 0.00023 2.07589 A20 2.08940 -0.00002 0.00000 0.00019 0.00019 2.08959 A21 1.99686 0.00000 0.00000 0.00026 0.00025 1.99712 A22 2.13381 -0.00006 0.00000 0.00022 0.00022 2.13403 A23 2.04451 0.00002 0.00000 0.00008 0.00008 2.04458 A24 2.04448 0.00003 0.00000 0.00011 0.00011 2.04458 A25 1.80664 0.00003 0.00000 -0.00033 -0.00033 1.80631 A26 1.58054 -0.00002 0.00000 -0.00088 -0.00088 1.57966 A27 1.77920 0.00002 0.00000 0.00023 0.00023 1.77943 A28 2.07575 -0.00001 0.00000 0.00014 0.00014 2.07589 A29 2.08946 -0.00002 0.00000 0.00013 0.00013 2.08959 A30 1.99689 0.00000 0.00000 0.00023 0.00022 1.99712 D1 1.11967 -0.00003 0.00000 0.00071 0.00071 1.12037 D2 -1.64483 -0.00001 0.00000 -0.00051 -0.00051 -1.64533 D3 3.08261 0.00001 0.00000 0.00083 0.00083 3.08344 D4 0.31812 0.00003 0.00000 -0.00039 -0.00039 0.31773 D5 -0.59593 -0.00003 0.00000 0.00190 0.00190 -0.59402 D6 2.92277 -0.00001 0.00000 0.00069 0.00069 2.92346 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09429 0.00001 0.00000 0.00016 0.00016 -2.09413 D9 2.17965 0.00000 0.00000 0.00011 0.00011 2.17975 D10 -2.17965 0.00000 0.00000 -0.00011 -0.00011 -2.17975 D11 2.00925 0.00000 0.00000 0.00005 0.00005 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09429 -0.00001 0.00000 -0.00016 -0.00016 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00925 0.00000 0.00000 -0.00005 -0.00005 -2.00930 D16 -1.11972 0.00003 0.00000 -0.00066 -0.00066 -1.12038 D17 -3.08288 -0.00001 0.00000 -0.00055 -0.00055 -3.08343 D18 0.59602 0.00003 0.00000 -0.00200 -0.00200 0.59401 D19 1.64477 0.00001 0.00000 0.00056 0.00056 1.64533 D20 -0.31839 -0.00003 0.00000 0.00067 0.00067 -0.31772 D21 -2.92268 0.00001 0.00000 -0.00078 -0.00078 -2.92346 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09424 -0.00001 0.00000 -0.00011 -0.00011 2.09413 D24 -2.17969 0.00000 0.00000 -0.00007 -0.00007 -2.17975 D25 2.17969 0.00000 0.00000 0.00007 0.00007 2.17975 D26 -2.00926 0.00000 0.00000 -0.00004 -0.00004 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09424 0.00001 0.00000 0.00011 0.00011 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00926 0.00000 0.00000 0.00004 0.00004 2.00930 D31 1.11972 -0.00003 0.00000 0.00066 0.00066 1.12038 D32 -1.64477 -0.00001 0.00000 -0.00056 -0.00056 -1.64533 D33 -0.59602 -0.00003 0.00000 0.00200 0.00200 -0.59401 D34 2.92268 -0.00001 0.00000 0.00078 0.00078 2.92346 D35 3.08288 0.00001 0.00000 0.00055 0.00055 3.08343 D36 0.31839 0.00003 0.00000 -0.00067 -0.00067 0.31772 D37 -1.11967 0.00003 0.00000 -0.00071 -0.00071 -1.12037 D38 0.59593 0.00003 0.00000 -0.00190 -0.00190 0.59402 D39 -3.08261 -0.00001 0.00000 -0.00083 -0.00083 -3.08344 D40 1.64483 0.00001 0.00000 0.00051 0.00051 1.64533 D41 -2.92277 0.00001 0.00000 -0.00069 -0.00069 -2.92346 D42 -0.31812 -0.00003 0.00000 0.00039 0.00039 -0.31773 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003342 0.001800 NO RMS Displacement 0.001114 0.001200 YES Predicted change in Energy=-9.280375D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696396 1.017391 1.103338 2 6 0 -0.369851 0.181622 1.428439 3 6 0 -0.379077 -1.173114 1.103328 4 6 0 -0.379077 -1.173114 -1.103328 5 6 0 -0.369851 0.181622 -1.428439 6 6 0 0.696396 1.017391 -1.103338 7 1 0 0.637033 2.079150 1.328479 8 1 0 -1.334897 0.655429 1.614917 9 1 0 -1.334897 0.655429 -1.614917 10 1 0 1.704605 0.611599 -1.112974 11 1 0 0.637033 2.079150 -1.328479 12 1 0 1.704605 0.611599 1.112974 13 1 0 -1.255465 -1.775450 1.328451 14 1 0 0.558548 -1.722670 1.112957 15 1 0 0.558548 -1.722670 -1.112957 16 1 0 -1.255465 -1.775450 -1.328451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393228 0.000000 3 C 2.440277 1.393231 0.000000 4 C 3.290035 2.871452 2.206656 0.000000 5 C 2.871461 2.856878 2.871452 1.393231 0.000000 6 C 2.206675 2.871461 3.290035 2.440277 1.393228 7 H 1.086989 2.150446 3.414732 4.186094 3.495000 8 H 2.125766 1.091137 2.125767 3.412626 3.227665 9 H 3.412634 3.227665 3.412626 2.125767 1.091137 10 H 2.468439 3.308629 3.526886 2.743542 2.141907 11 H 2.654164 3.495000 4.186094 3.414732 2.150446 12 H 1.086851 2.141907 2.743542 3.526886 3.308629 13 H 3.414732 2.150451 1.086989 2.654131 3.494980 14 H 2.743543 2.141911 1.086851 2.468415 3.308617 15 H 3.526882 3.308617 2.468415 1.086851 2.141911 16 H 4.186086 3.494980 2.654131 1.086989 2.150451 6 7 8 9 10 6 C 0.000000 7 H 2.654164 0.000000 8 H 3.412634 2.448986 0.000000 9 H 2.125766 3.818254 3.229833 0.000000 10 H 1.086851 3.042057 4.084345 3.080980 0.000000 11 H 1.086989 2.656958 3.818254 2.448986 1.827528 12 H 2.468439 1.827528 3.080980 4.084345 2.225948 13 H 4.186086 4.294122 2.448989 3.818232 4.518912 14 H 3.526882 3.808733 3.080983 4.084334 3.423014 15 H 2.743543 4.518916 4.084334 3.080983 2.600434 16 H 3.414732 5.049630 3.818232 2.448989 3.808733 11 12 13 14 15 11 H 0.000000 12 H 3.042057 0.000000 13 H 5.049630 3.808733 0.000000 14 H 4.518916 2.600434 1.827530 0.000000 15 H 3.808733 3.423014 3.042022 2.225913 0.000000 16 H 4.294122 4.518912 2.656902 3.042022 1.827530 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177011 -1.220139 1.103338 2 6 0 0.411764 -0.000001 1.428439 3 6 0 -0.177011 1.220139 1.103328 4 6 0 -0.177011 1.220139 -1.103328 5 6 0 0.411764 -0.000001 -1.428439 6 6 0 -0.177011 -1.220139 -1.103338 7 1 0 0.344212 -2.147060 1.328479 8 1 0 1.486848 0.000001 1.614917 9 1 0 1.486848 0.000001 -1.614917 10 1 0 -1.260865 -1.300217 -1.112974 11 1 0 0.344212 -2.147060 -1.328479 12 1 0 -1.260865 -1.300217 1.112974 13 1 0 0.344215 2.147062 1.328451 14 1 0 -1.260865 1.300218 1.112957 15 1 0 -1.260865 1.300218 -1.112957 16 1 0 0.344215 2.147062 -1.328451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421758 3.5671027 2.2803218 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.1456790041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Optimising the chair and boarts part f-g\anti2_numbered_parte_converge_to_boat_PART_G_REOPTIMISATION_BLY3P_631GD_ATTEMPT 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002417 0.000000971 0.000003648 2 6 -0.000006509 0.000002162 0.000013109 3 6 0.000000563 -0.000001745 0.000000923 4 6 0.000000563 -0.000001745 -0.000000923 5 6 -0.000006509 0.000002162 -0.000013109 6 6 0.000002417 0.000000971 -0.000003648 7 1 0.000000140 -0.000006558 -0.000000743 8 1 0.000007676 -0.000003706 -0.000001919 9 1 0.000007676 -0.000003706 0.000001919 10 1 -0.000005118 0.000001820 -0.000001219 11 1 0.000000140 -0.000006558 0.000000743 12 1 -0.000005118 0.000001820 0.000001219 13 1 0.000005560 0.000004001 0.000000415 14 1 -0.000004729 0.000003055 0.000002573 15 1 -0.000004729 0.000003055 -0.000002573 16 1 0.000005560 0.000004001 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013109 RMS 0.000004470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009753 RMS 0.000003185 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03735 0.00245 0.00765 0.00917 0.01292 Eigenvalues --- 0.01475 0.02533 0.02668 0.03199 0.03329 Eigenvalues --- 0.03982 0.04144 0.04423 0.05101 0.05432 Eigenvalues --- 0.05524 0.05571 0.05679 0.05885 0.06206 Eigenvalues --- 0.06913 0.07272 0.08074 0.10979 0.11032 Eigenvalues --- 0.12231 0.13600 0.18706 0.37734 0.37849 Eigenvalues --- 0.38211 0.38340 0.38593 0.38815 0.38826 Eigenvalues --- 0.38876 0.38884 0.38886 0.40934 0.46101 Eigenvalues --- 0.46405 0.54711 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D21 1 0.56813 -0.56657 -0.12165 0.12165 0.12077 D34 D38 D5 D18 D33 1 -0.12077 -0.12011 0.12011 0.11812 -0.11812 RFO step: Lambda0=1.115643689D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00000 0.00000 0.00000 0.00000 2.63281 R2 4.17001 0.00001 0.00000 0.00022 0.00022 4.17023 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00001 -0.00001 2.05384 R5 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16998 0.00001 0.00000 0.00026 0.00026 4.17023 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00001 -0.00001 2.05384 R10 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00001 -0.00001 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63282 0.00000 0.00000 0.00000 0.00000 2.63281 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R15 2.05385 -0.00001 0.00000 -0.00001 -0.00001 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80631 0.00000 0.00000 0.00000 0.00000 1.80631 A2 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A5 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13403 -0.00001 0.00000 -0.00001 -0.00001 2.13402 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80632 0.00000 0.00000 0.00000 0.00000 1.80631 A11 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A12 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A13 1.77941 0.00000 0.00000 0.00001 0.00001 1.77942 A14 1.57966 0.00000 0.00000 -0.00002 -0.00002 1.57963 A15 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80632 0.00000 0.00000 0.00000 0.00000 1.80631 A17 1.57966 0.00000 0.00000 -0.00002 -0.00002 1.57963 A18 1.77941 0.00000 0.00000 0.00001 0.00001 1.77942 A19 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A20 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A21 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13403 -0.00001 0.00000 -0.00001 -0.00001 2.13402 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80631 0.00000 0.00000 0.00000 0.00000 1.80631 A26 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 D1 1.12037 0.00000 0.00000 0.00001 0.00001 1.12039 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08344 0.00000 0.00000 0.00001 0.00001 3.08345 D4 0.31773 0.00000 0.00000 -0.00002 -0.00002 0.31771 D5 -0.59402 0.00000 0.00000 0.00005 0.00005 -0.59398 D6 2.92346 0.00000 0.00000 0.00002 0.00002 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D9 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D10 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D11 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D16 -1.12038 0.00000 0.00000 -0.00001 -0.00001 -1.12039 D17 -3.08343 0.00000 0.00000 -0.00002 -0.00002 -3.08345 D18 0.59401 0.00000 0.00000 -0.00004 -0.00004 0.59397 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -0.31772 0.00000 0.00000 0.00001 0.00001 -0.31771 D21 -2.92346 0.00000 0.00000 -0.00001 -0.00001 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D24 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D25 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D26 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D31 1.12038 0.00000 0.00000 0.00001 0.00001 1.12039 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59401 0.00000 0.00000 0.00004 0.00004 -0.59397 D34 2.92346 0.00000 0.00000 0.00001 0.00001 2.92347 D35 3.08343 0.00000 0.00000 0.00002 0.00002 3.08345 D36 0.31772 0.00000 0.00000 -0.00001 -0.00001 0.31771 D37 -1.12037 0.00000 0.00000 -0.00001 -0.00001 -1.12039 D38 0.59402 0.00000 0.00000 -0.00005 -0.00005 0.59398 D39 -3.08344 0.00000 0.00000 -0.00001 -0.00001 -3.08345 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -2.92346 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31773 0.00000 0.00000 0.00002 0.00002 -0.31771 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.771102D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2067 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2067 -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) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.494 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7245 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9397 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9539 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.508 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2708 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1461 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4944 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7247 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9398 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9529 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5076 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4265 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4944 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5076 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9529 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9398 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7247 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4265 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2708 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1461 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.494 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.508 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9539 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9397 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7245 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4264 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1927 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2707 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6682 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2048 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0349 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5017 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.985 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8907 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8907 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1243 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.985 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1243 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1929 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6676 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0345 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2706 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2041 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5021 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.985 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8907 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8907 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1243 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.985 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1243 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1929 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2706 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0345 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5021 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6676 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2041 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1927 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0349 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6682 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2707 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5017 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696396 1.017391 1.103338 2 6 0 -0.369851 0.181622 1.428439 3 6 0 -0.379077 -1.173114 1.103328 4 6 0 -0.379077 -1.173114 -1.103328 5 6 0 -0.369851 0.181622 -1.428439 6 6 0 0.696396 1.017391 -1.103338 7 1 0 0.637033 2.079150 1.328479 8 1 0 -1.334897 0.655429 1.614917 9 1 0 -1.334897 0.655429 -1.614917 10 1 0 1.704605 0.611599 -1.112974 11 1 0 0.637033 2.079150 -1.328479 12 1 0 1.704605 0.611599 1.112974 13 1 0 -1.255465 -1.775450 1.328451 14 1 0 0.558548 -1.722670 1.112957 15 1 0 0.558548 -1.722670 -1.112957 16 1 0 -1.255465 -1.775450 -1.328451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393228 0.000000 3 C 2.440277 1.393231 0.000000 4 C 3.290035 2.871452 2.206656 0.000000 5 C 2.871461 2.856878 2.871452 1.393231 0.000000 6 C 2.206675 2.871461 3.290035 2.440277 1.393228 7 H 1.086989 2.150446 3.414732 4.186094 3.495000 8 H 2.125766 1.091137 2.125767 3.412626 3.227665 9 H 3.412634 3.227665 3.412626 2.125767 1.091137 10 H 2.468439 3.308629 3.526886 2.743542 2.141907 11 H 2.654164 3.495000 4.186094 3.414732 2.150446 12 H 1.086851 2.141907 2.743542 3.526886 3.308629 13 H 3.414732 2.150451 1.086989 2.654131 3.494980 14 H 2.743543 2.141911 1.086851 2.468415 3.308617 15 H 3.526882 3.308617 2.468415 1.086851 2.141911 16 H 4.186086 3.494980 2.654131 1.086989 2.150451 6 7 8 9 10 6 C 0.000000 7 H 2.654164 0.000000 8 H 3.412634 2.448986 0.000000 9 H 2.125766 3.818254 3.229833 0.000000 10 H 1.086851 3.042057 4.084345 3.080980 0.000000 11 H 1.086989 2.656958 3.818254 2.448986 1.827528 12 H 2.468439 1.827528 3.080980 4.084345 2.225948 13 H 4.186086 4.294122 2.448989 3.818232 4.518912 14 H 3.526882 3.808733 3.080983 4.084334 3.423014 15 H 2.743543 4.518916 4.084334 3.080983 2.600434 16 H 3.414732 5.049630 3.818232 2.448989 3.808733 11 12 13 14 15 11 H 0.000000 12 H 3.042057 0.000000 13 H 5.049630 3.808733 0.000000 14 H 4.518916 2.600434 1.827530 0.000000 15 H 3.808733 3.423014 3.042022 2.225913 0.000000 16 H 4.294122 4.518912 2.656902 3.042022 1.827530 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177011 -1.220139 1.103338 2 6 0 0.411764 -0.000001 1.428439 3 6 0 -0.177011 1.220139 1.103328 4 6 0 -0.177011 1.220139 -1.103328 5 6 0 0.411764 -0.000001 -1.428439 6 6 0 -0.177011 -1.220139 -1.103338 7 1 0 0.344212 -2.147060 1.328479 8 1 0 1.486848 0.000001 1.614917 9 1 0 1.486848 0.000001 -1.614917 10 1 0 -1.260865 -1.300217 -1.112974 11 1 0 0.344212 -2.147060 -1.328479 12 1 0 -1.260865 -1.300217 1.112974 13 1 0 0.344215 2.147062 1.328451 14 1 0 -1.260865 1.300218 1.112957 15 1 0 -1.260865 1.300218 -1.112957 16 1 0 0.344215 2.147062 -1.328451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421758 3.5671027 2.2803218 ********************************************************************** 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 -10.18443 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75758 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47615 -0.44914 -0.43520 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22864 -0.21276 Alpha virt. eigenvalues -- 0.00178 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40853 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60937 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78202 0.79567 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89974 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01386 1.09302 Alpha virt. eigenvalues -- 1.13657 1.21504 1.21871 1.27794 1.42533 Alpha virt. eigenvalues -- 1.52998 1.53107 1.53250 1.60699 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78196 1.81252 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01946 2.05460 2.05799 2.06406 Alpha virt. eigenvalues -- 2.07094 2.13700 2.17972 2.25901 2.25986 Alpha virt. eigenvalues -- 2.30129 2.31340 2.35461 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85095 Alpha virt. eigenvalues -- 2.89334 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092615 0.566550 -0.042817 -0.021190 -0.023314 0.107700 2 C 0.566550 4.723779 0.566546 -0.023315 -0.041570 -0.023314 3 C -0.042817 0.566546 5.092619 0.107704 -0.023315 -0.021190 4 C -0.021190 -0.023315 0.107704 5.092619 0.566546 -0.042817 5 C -0.023314 -0.041570 -0.023315 0.566546 4.723779 0.566550 6 C 0.107700 -0.023314 -0.021190 -0.042817 0.566550 5.092615 7 H 0.364836 -0.025869 0.005211 0.000207 0.000374 -0.007182 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013109 -0.001341 0.001182 -0.008936 -0.035404 0.370465 11 H -0.007182 0.000374 0.000207 0.005211 -0.025869 0.364836 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013109 13 H 0.005211 -0.025869 0.364836 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035403 0.370465 -0.013110 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013110 0.370465 -0.035403 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364836 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013109 -0.007182 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001182 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007182 0.000339 -0.054237 0.370465 0.364836 -0.013109 7 H 0.567529 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575630 -0.041537 -0.003860 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567529 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003860 0.000861 0.575630 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035403 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013110 -0.007183 4 C -0.007183 -0.013110 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035403 -0.025869 6 C 0.000207 0.001182 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567529 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575630 -0.003860 0.000861 15 H 0.000861 -0.003860 0.575630 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567529 Mulliken charges: 1 1 C -0.338321 2 C -0.020181 3 C -0.338321 4 C -0.338321 5 C -0.020181 6 C -0.338321 7 H 0.144297 8 H 0.117059 9 H 0.117059 10 H 0.145584 11 H 0.144297 12 H 0.145584 13 H 0.144298 14 H 0.145584 15 H 0.145584 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048440 2 C 0.096878 3 C -0.048439 4 C -0.048439 5 C 0.096878 6 C -0.048440 Electronic spatial extent (au): = 605.5394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= 0.0000 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6115 YY= -35.5686 ZZ= -42.4844 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2767 YY= 2.3195 ZZ= -4.5962 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2143 YYY= 0.0001 ZZZ= 0.0000 XYY= 1.5456 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.5297 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8296 YYYY= -319.1245 ZZZZ= -436.1363 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2661 XXZZ= -79.0155 YYZZ= -119.4768 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251456790041D+02 E-N=-9.924387678402D+02 KE= 2.321693851792D+02 Symmetry A' KE= 1.160490524769D+02 Symmetry A" KE= 1.161203327023D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RB3LYP|6-31G(d)|C6H10|NK2413|20-Jan -2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity||Titl e Card Required||0,1|C,0.6963958859,1.0173908781,1.1033377422|C,-0.369 8512025,0.1816220168,1.4284389171|C,-0.379077198,-1.1731140127,1.10332 81384|C,-0.379077198,-1.1731140127,-1.1033281384|C,-0.3698512025,0.181 6220168,-1.4284389171|C,0.6963958859,1.0173908781,-1.1033377422|H,0.63 70326203,2.0791497485,1.3284789782|H,-1.3348967315,0.6554290797,1.6149 166191|H,-1.3348967315,0.6554290797,-1.6149166191|H,1.7046048846,0.611 5986938,-1.1129739414|H,0.6370326203,2.0791497485,-1.3284789782|H,1.70 46048846,0.6115986938,1.1129739414|H,-1.2554648186,-1.7754499878,1.328 4509518|H,0.5585477077,-1.7226704634,1.1129565092|H,0.5585477077,-1.72 26704634,-1.1129565092|H,-1.2554648186,-1.7754499878,-1.3284509518||Ve rsion=EM64W-G09RevD.01|State=1-A'|HF=-234.5430931|RMSD=2.822e-009|RMSF =4.470e-006|Dipole=0.0216425,-0.0106382,0.|Quadrupole=1.6988566,1.7183 204,-3.417177,0.0126083,0.,0.|PG=CS [X(C6H10)]||@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 20 13:06:16 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=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=-5,116=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Optimising the chair and boarts part f-g\anti2_numbered_parte_converge_to_boat_PART_G_REOPTIMISATION_BLY3P_631GD_ATTEMPT 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6963958859,1.0173908781,1.1033377422 C,0,-0.3698512025,0.1816220168,1.4284389171 C,0,-0.379077198,-1.1731140127,1.1033281384 C,0,-0.379077198,-1.1731140127,-1.1033281384 C,0,-0.3698512025,0.1816220168,-1.4284389171 C,0,0.6963958859,1.0173908781,-1.1033377422 H,0,0.6370326203,2.0791497485,1.3284789782 H,0,-1.3348967315,0.6554290797,1.6149166191 H,0,-1.3348967315,0.6554290797,-1.6149166191 H,0,1.7046048846,0.6115986938,-1.1129739414 H,0,0.6370326203,2.0791497485,-1.3284789782 H,0,1.7046048846,0.6115986938,1.1129739414 H,0,-1.2554648186,-1.7754499878,1.3284509518 H,0,0.5585477077,-1.7226704634,1.1129565092 H,0,0.5585477077,-1.7226704634,-1.1129565092 H,0,-1.2554648186,-1.7754499878,-1.3284509518 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2067 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2067 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) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.494 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7245 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9397 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9539 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.508 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4264 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2708 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1461 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1459 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4944 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7247 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9398 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9529 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5076 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4265 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4944 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5076 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9529 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9398 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7247 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4265 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2708 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1459 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1461 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.494 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.508 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9539 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9397 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7245 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4264 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1927 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2707 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6682 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2048 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0349 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5017 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.985 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8907 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8907 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1243 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.985 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1243 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1929 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6676 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0345 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2706 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2041 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5021 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.985 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8907 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8907 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1243 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.985 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1243 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1929 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2706 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0345 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5021 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6676 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2041 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1927 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0349 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6682 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2707 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5017 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2048 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696396 1.017391 1.103338 2 6 0 -0.369851 0.181622 1.428439 3 6 0 -0.379077 -1.173114 1.103328 4 6 0 -0.379077 -1.173114 -1.103328 5 6 0 -0.369851 0.181622 -1.428439 6 6 0 0.696396 1.017391 -1.103338 7 1 0 0.637033 2.079150 1.328479 8 1 0 -1.334897 0.655429 1.614917 9 1 0 -1.334897 0.655429 -1.614917 10 1 0 1.704605 0.611599 -1.112974 11 1 0 0.637033 2.079150 -1.328479 12 1 0 1.704605 0.611599 1.112974 13 1 0 -1.255465 -1.775450 1.328451 14 1 0 0.558548 -1.722670 1.112957 15 1 0 0.558548 -1.722670 -1.112957 16 1 0 -1.255465 -1.775450 -1.328451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393228 0.000000 3 C 2.440277 1.393231 0.000000 4 C 3.290035 2.871452 2.206656 0.000000 5 C 2.871461 2.856878 2.871452 1.393231 0.000000 6 C 2.206675 2.871461 3.290035 2.440277 1.393228 7 H 1.086989 2.150446 3.414732 4.186094 3.495000 8 H 2.125766 1.091137 2.125767 3.412626 3.227665 9 H 3.412634 3.227665 3.412626 2.125767 1.091137 10 H 2.468439 3.308629 3.526886 2.743542 2.141907 11 H 2.654164 3.495000 4.186094 3.414732 2.150446 12 H 1.086851 2.141907 2.743542 3.526886 3.308629 13 H 3.414732 2.150451 1.086989 2.654131 3.494980 14 H 2.743543 2.141911 1.086851 2.468415 3.308617 15 H 3.526882 3.308617 2.468415 1.086851 2.141911 16 H 4.186086 3.494980 2.654131 1.086989 2.150451 6 7 8 9 10 6 C 0.000000 7 H 2.654164 0.000000 8 H 3.412634 2.448986 0.000000 9 H 2.125766 3.818254 3.229833 0.000000 10 H 1.086851 3.042057 4.084345 3.080980 0.000000 11 H 1.086989 2.656958 3.818254 2.448986 1.827528 12 H 2.468439 1.827528 3.080980 4.084345 2.225948 13 H 4.186086 4.294122 2.448989 3.818232 4.518912 14 H 3.526882 3.808733 3.080983 4.084334 3.423014 15 H 2.743543 4.518916 4.084334 3.080983 2.600434 16 H 3.414732 5.049630 3.818232 2.448989 3.808733 11 12 13 14 15 11 H 0.000000 12 H 3.042057 0.000000 13 H 5.049630 3.808733 0.000000 14 H 4.518916 2.600434 1.827530 0.000000 15 H 3.808733 3.423014 3.042022 2.225913 0.000000 16 H 4.294122 4.518912 2.656902 3.042022 1.827530 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177011 -1.220139 1.103338 2 6 0 0.411764 -0.000001 1.428439 3 6 0 -0.177011 1.220139 1.103328 4 6 0 -0.177011 1.220139 -1.103328 5 6 0 0.411764 -0.000001 -1.428439 6 6 0 -0.177011 -1.220139 -1.103338 7 1 0 0.344212 -2.147060 1.328479 8 1 0 1.486848 0.000001 1.614917 9 1 0 1.486848 0.000001 -1.614917 10 1 0 -1.260865 -1.300217 -1.112974 11 1 0 0.344212 -2.147060 -1.328479 12 1 0 -1.260865 -1.300217 1.112974 13 1 0 0.344215 2.147062 1.328451 14 1 0 -1.260865 1.300218 1.112957 15 1 0 -1.260865 1.300218 -1.112957 16 1 0 0.344215 2.147062 -1.328451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421758 3.5671027 2.2803218 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.1456790041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Optimising the chair and boarts part f-g\anti2_numbered_parte_converge_to_boat_PART_G_REOPTIMISATION_BLY3P_631GD_ATTEMPT 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 1 cycles NFock= 1 Conv=0.84D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.69D+01 1.21D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 6.87D-01 1.41D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.44D-03 8.58D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.55D-06 3.19D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.04D-08 1.58D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D-11 4.52D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.14D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 167 with 27 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 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75758 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47615 -0.44914 -0.43520 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22864 -0.21276 Alpha virt. eigenvalues -- 0.00178 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40853 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60937 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78202 0.79567 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89974 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01386 1.09302 Alpha virt. eigenvalues -- 1.13657 1.21504 1.21871 1.27794 1.42533 Alpha virt. eigenvalues -- 1.52998 1.53107 1.53250 1.60699 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78196 1.81252 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01946 2.05460 2.05799 2.06406 Alpha virt. eigenvalues -- 2.07094 2.13700 2.17972 2.25901 2.25986 Alpha virt. eigenvalues -- 2.30129 2.31340 2.35461 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85095 Alpha virt. eigenvalues -- 2.89334 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092615 0.566550 -0.042817 -0.021190 -0.023314 0.107700 2 C 0.566550 4.723779 0.566546 -0.023315 -0.041570 -0.023314 3 C -0.042817 0.566546 5.092619 0.107704 -0.023315 -0.021190 4 C -0.021190 -0.023315 0.107704 5.092619 0.566546 -0.042817 5 C -0.023314 -0.041570 -0.023315 0.566546 4.723779 0.566550 6 C 0.107700 -0.023314 -0.021190 -0.042817 0.566550 5.092615 7 H 0.364836 -0.025869 0.005211 0.000207 0.000374 -0.007182 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013109 -0.001341 0.001182 -0.008936 -0.035404 0.370465 11 H -0.007182 0.000374 0.000207 0.005211 -0.025869 0.364836 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013109 13 H 0.005211 -0.025869 0.364836 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035403 0.370465 -0.013110 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013110 0.370465 -0.035403 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364836 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013109 -0.007182 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001182 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007182 0.000339 -0.054237 0.370465 0.364836 -0.013109 7 H 0.567529 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575630 -0.041537 -0.003860 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567529 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003860 0.000861 0.575630 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035403 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013110 -0.007183 4 C -0.007183 -0.013110 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035403 -0.025869 6 C 0.000207 0.001182 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567529 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575630 -0.003860 0.000861 15 H 0.000861 -0.003860 0.575630 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567529 Mulliken charges: 1 1 C -0.338321 2 C -0.020181 3 C -0.338321 4 C -0.338321 5 C -0.020181 6 C -0.338321 7 H 0.144297 8 H 0.117059 9 H 0.117059 10 H 0.145584 11 H 0.144297 12 H 0.145584 13 H 0.144298 14 H 0.145584 15 H 0.145584 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048440 2 C 0.096878 3 C -0.048439 4 C -0.048439 5 C 0.096878 6 C -0.048440 APT charges: 1 1 C 0.081449 2 C -0.122087 3 C 0.081448 4 C 0.081448 5 C -0.122087 6 C 0.081449 7 H -0.008567 8 H 0.004150 9 H 0.004150 10 H -0.013914 11 H -0.008567 12 H -0.013914 13 H -0.008566 14 H -0.013913 15 H -0.013913 16 H -0.008566 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058969 2 C -0.117938 3 C 0.058969 4 C 0.058969 5 C -0.117938 6 C 0.058969 Electronic spatial extent (au): = 605.5394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= 0.0000 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6115 YY= -35.5686 ZZ= -42.4844 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2767 YY= 2.3195 ZZ= -4.5962 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2143 YYY= 0.0001 ZZZ= 0.0000 XYY= 1.5456 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.5297 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8296 YYYY= -319.1245 ZZZZ= -436.1363 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2661 XXZZ= -79.0155 YYZZ= -119.4768 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251456790041D+02 E-N=-9.924387681726D+02 KE= 2.321693853329D+02 Symmetry A' KE= 1.160490525574D+02 Symmetry A" KE= 1.161203327755D+02 Exact polarizability: 55.245 0.000 80.965 0.000 0.000 72.802 Approx polarizability: 81.667 0.000 140.157 0.000 0.000 124.885 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.3490 -8.4251 0.0009 0.0009 0.0011 15.4343 Low frequencies --- 17.5973 135.6134 261.7036 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5198341 1.2073444 4.5748532 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 -- -530.3490 135.5576 261.7036 Red. masses -- 9.1579 2.2438 6.7702 Frc consts -- 1.5176 0.0243 0.2732 IR Inten -- 0.3360 0.0000 0.2876 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.43 0.16 -0.04 0.01 -0.01 -0.01 0.35 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.03 0.00 0.14 3 6 -0.01 0.03 -0.43 -0.16 -0.04 -0.01 -0.01 0.01 0.35 4 6 -0.01 0.03 0.43 0.16 0.04 -0.01 -0.01 0.01 -0.35 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.03 0.00 -0.14 6 6 0.01 0.03 -0.43 -0.16 0.04 0.01 -0.01 -0.01 -0.35 7 1 0.02 -0.01 0.20 0.33 0.04 -0.04 -0.01 -0.02 0.28 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.01 0.00 0.20 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.01 0.00 -0.20 10 1 0.02 0.03 0.15 -0.17 0.22 0.11 -0.01 0.02 -0.14 11 1 0.02 -0.01 -0.20 -0.33 -0.04 -0.04 -0.01 -0.02 -0.28 12 1 0.02 0.03 -0.15 0.17 -0.22 0.11 -0.01 0.02 0.14 13 1 -0.02 -0.01 -0.20 -0.33 0.04 0.04 -0.01 0.02 0.28 14 1 -0.02 0.03 0.15 -0.17 -0.22 -0.11 -0.01 -0.02 0.14 15 1 -0.02 0.03 -0.15 0.17 0.22 -0.11 -0.01 -0.02 -0.14 16 1 -0.02 -0.01 0.20 0.33 -0.04 0.04 -0.01 0.02 -0.28 4 5 6 A" A" A" Frequencies -- 339.2963 384.8734 401.5935 Red. masses -- 4.4913 2.0935 1.7250 Frc consts -- 0.3046 0.1827 0.1639 IR Inten -- 0.0000 6.2865 1.9996 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 -0.21 0.09 0.00 -0.07 -0.03 0.09 -0.01 2 6 0.00 0.13 0.00 -0.01 0.00 0.15 0.12 0.00 0.03 3 6 -0.05 0.16 0.21 0.09 0.00 -0.07 -0.03 -0.09 -0.01 4 6 0.05 -0.16 0.21 -0.09 0.00 -0.07 0.03 0.09 -0.01 5 6 0.00 -0.13 0.00 0.01 0.00 0.15 -0.12 0.00 0.03 6 6 -0.05 -0.16 -0.21 -0.09 0.00 -0.07 0.03 -0.09 -0.01 7 1 0.04 0.15 -0.24 0.08 0.00 -0.02 -0.28 -0.04 0.02 8 1 0.00 0.17 0.00 -0.08 0.00 0.53 0.10 0.00 0.11 9 1 0.00 -0.17 0.00 0.08 0.00 0.53 -0.10 0.00 0.11 10 1 -0.05 -0.16 -0.21 -0.09 0.05 -0.25 0.05 -0.37 -0.08 11 1 -0.04 -0.15 -0.24 -0.08 0.00 -0.02 0.28 0.04 0.02 12 1 0.05 0.16 -0.21 0.09 -0.05 -0.25 -0.05 0.37 -0.08 13 1 -0.04 0.15 0.24 0.08 0.00 -0.02 -0.28 0.04 0.02 14 1 -0.05 0.16 0.21 0.09 0.05 -0.25 -0.05 -0.37 -0.08 15 1 0.05 -0.16 0.21 -0.09 -0.05 -0.25 0.05 0.37 -0.08 16 1 0.04 -0.15 0.24 -0.08 0.00 -0.02 0.28 -0.04 0.02 7 8 9 A' A' A' Frequencies -- 403.9595 437.1291 747.4692 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1506 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.04 -0.02 0.09 -0.03 -0.01 0.03 0.00 2 6 -0.12 0.00 0.16 0.08 0.00 0.11 0.00 0.00 0.13 3 6 0.05 0.04 -0.04 -0.02 -0.09 -0.03 -0.01 -0.03 0.00 4 6 0.05 0.04 0.04 -0.02 -0.09 0.03 -0.01 -0.03 0.00 5 6 -0.12 0.00 -0.16 0.08 0.00 -0.11 0.00 0.00 -0.13 6 6 0.05 -0.04 0.04 -0.02 0.09 0.03 -0.01 0.03 0.00 7 1 0.12 0.02 0.07 -0.25 -0.03 0.01 0.13 0.02 -0.38 8 1 -0.17 0.00 0.49 0.05 0.00 0.30 0.06 0.00 -0.23 9 1 -0.17 0.00 -0.49 0.05 0.00 -0.30 0.06 0.00 0.23 10 1 0.06 -0.19 0.17 -0.04 0.32 0.11 -0.01 -0.08 -0.22 11 1 0.12 0.02 -0.07 -0.25 -0.03 -0.01 0.13 0.02 0.38 12 1 0.06 -0.19 -0.17 -0.04 0.32 -0.11 -0.01 -0.08 0.22 13 1 0.12 -0.02 0.07 -0.25 0.03 0.01 0.13 -0.02 -0.38 14 1 0.06 0.19 -0.17 -0.04 -0.32 -0.11 -0.01 0.08 0.22 15 1 0.06 0.19 0.17 -0.04 -0.32 0.11 -0.01 0.08 -0.22 16 1 0.12 -0.02 -0.07 -0.25 0.03 -0.01 0.13 -0.02 0.38 10 11 12 A" A' A' Frequencies -- 769.4202 783.1742 831.6758 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6810 1.7005 23.3307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.04 -0.01 -0.02 0.02 0.03 0.00 2 6 -0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.02 -0.03 -0.03 -0.04 -0.01 0.02 -0.02 0.03 0.00 4 6 0.02 0.03 -0.03 -0.04 -0.01 -0.02 -0.02 0.03 0.00 5 6 0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 0.02 -0.03 -0.03 0.04 -0.01 0.02 0.02 0.03 0.00 7 1 0.06 -0.01 -0.39 -0.19 -0.07 0.28 0.02 -0.06 -0.38 8 1 0.08 0.00 -0.35 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.08 0.00 -0.35 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.02 0.03 0.14 0.03 0.19 0.30 0.02 0.05 0.30 11 1 -0.06 0.01 -0.39 -0.19 -0.07 -0.28 0.02 -0.06 0.38 12 1 -0.02 -0.03 0.14 0.03 0.19 -0.30 0.02 0.05 -0.30 13 1 0.06 0.01 -0.39 0.19 -0.07 -0.28 -0.02 -0.06 0.38 14 1 -0.02 0.03 0.14 -0.03 0.19 0.30 -0.02 0.05 0.30 15 1 0.02 -0.03 0.14 -0.03 0.19 -0.30 -0.02 0.05 -0.30 16 1 -0.06 -0.01 -0.39 0.19 -0.07 0.28 -0.02 -0.06 -0.38 13 14 15 A" A" A' Frequencies -- 864.8924 960.6669 981.8862 Red. masses -- 1.1887 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4284 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.08 3 6 -0.06 -0.02 0.00 0.03 0.01 0.01 0.01 0.02 -0.04 4 6 0.06 0.02 0.00 -0.03 -0.01 0.01 0.01 0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.08 6 6 -0.06 0.02 0.00 0.03 -0.01 -0.01 0.01 -0.02 0.04 7 1 -0.17 -0.08 0.30 0.16 0.17 0.20 -0.07 0.02 0.35 8 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.06 0.00 -0.27 9 1 0.00 -0.11 0.00 0.00 0.22 0.00 0.06 0.00 0.27 10 1 -0.04 -0.16 -0.29 0.01 0.28 -0.22 0.00 0.02 -0.28 11 1 0.17 0.08 0.30 -0.16 -0.17 0.20 -0.07 0.02 -0.35 12 1 0.04 0.16 -0.29 -0.01 -0.28 -0.22 0.00 0.02 0.28 13 1 0.17 -0.08 -0.30 -0.16 0.17 -0.20 -0.07 -0.02 0.35 14 1 -0.04 0.16 0.29 0.01 -0.28 0.22 0.00 -0.02 0.28 15 1 0.04 -0.16 0.29 -0.01 0.28 0.22 0.00 -0.02 -0.28 16 1 -0.17 0.08 -0.30 0.16 -0.17 -0.20 -0.07 -0.02 -0.35 16 17 18 A' A" A" Frequencies -- 989.3938 1013.0351 1020.1507 Red. masses -- 1.0831 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2423 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.01 -0.04 0.07 0.00 -0.01 -0.07 2 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.01 0.00 3 6 -0.03 -0.02 -0.01 -0.01 0.04 0.07 0.00 -0.01 0.07 4 6 -0.03 -0.02 0.01 0.01 -0.04 0.07 0.00 0.01 0.07 5 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 -0.02 -0.01 0.01 0.04 0.07 0.00 0.01 -0.07 7 1 -0.16 -0.17 -0.16 -0.03 -0.15 -0.37 -0.03 0.07 0.33 8 1 0.00 0.27 0.00 -0.01 0.00 0.20 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.01 0.00 0.20 0.00 0.01 0.00 10 1 0.01 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 11 1 -0.16 -0.17 0.16 0.03 0.15 -0.37 0.03 -0.07 0.33 12 1 0.01 0.27 0.24 -0.01 -0.01 -0.25 -0.01 0.01 0.36 13 1 0.16 -0.17 0.16 -0.03 0.15 -0.37 0.03 0.07 -0.33 14 1 -0.01 0.27 -0.24 -0.01 0.01 -0.25 0.01 0.01 -0.36 15 1 -0.01 0.27 0.24 0.01 -0.01 -0.25 -0.01 -0.01 -0.36 16 1 0.16 -0.17 -0.16 0.03 -0.15 -0.37 -0.03 -0.07 -0.33 19 20 21 A' A" A' Frequencies -- 1037.4143 1040.7514 1080.0395 Red. masses -- 1.4364 1.4134 1.3459 Frc consts -- 0.9108 0.9020 0.9250 IR Inten -- 0.1736 42.6348 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.01 -0.03 0.08 0.01 -0.01 -0.08 -0.01 2 6 0.00 0.00 -0.05 0.01 0.00 -0.06 0.05 0.00 -0.03 3 6 -0.02 -0.09 -0.01 -0.03 -0.08 0.01 -0.01 0.08 -0.01 4 6 -0.02 -0.09 0.01 0.03 0.08 0.01 -0.01 0.08 0.01 5 6 0.00 0.00 0.05 -0.01 0.00 -0.06 0.05 0.00 0.03 6 6 -0.02 0.09 0.01 0.03 -0.08 0.01 -0.01 -0.08 0.01 7 1 0.21 0.25 0.11 0.20 0.18 -0.13 -0.10 -0.16 -0.13 8 1 -0.07 0.00 0.34 -0.09 0.00 0.45 -0.03 0.00 0.43 9 1 -0.07 0.00 -0.34 0.09 0.00 0.45 -0.03 0.00 -0.43 10 1 0.00 -0.08 -0.24 0.01 0.07 0.20 -0.03 0.03 -0.31 11 1 0.21 0.25 -0.11 -0.20 -0.18 -0.13 -0.10 -0.16 0.13 12 1 0.00 -0.08 0.24 -0.01 -0.07 0.20 -0.03 0.03 0.31 13 1 0.21 -0.25 0.11 0.20 -0.18 -0.13 -0.10 0.16 -0.13 14 1 0.00 0.08 0.24 -0.01 0.07 0.20 -0.03 -0.03 0.31 15 1 0.00 0.08 -0.24 0.01 -0.07 0.20 -0.03 -0.03 -0.31 16 1 0.21 -0.25 -0.11 -0.20 0.18 -0.13 -0.10 0.16 0.13 22 23 24 A" A' A" Frequencies -- 1081.2923 1284.8481 1286.6886 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2326 0.8665 0.2279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.04 -0.05 -0.04 0.01 -0.09 -0.04 -0.03 2 6 -0.01 0.00 0.00 0.00 0.09 0.00 0.17 0.00 0.05 3 6 0.00 -0.08 0.04 0.05 -0.04 -0.01 -0.09 0.04 -0.03 4 6 0.00 0.08 0.04 0.05 -0.04 0.01 0.09 -0.04 -0.03 5 6 0.01 0.00 0.00 0.00 0.09 0.00 -0.17 0.00 0.05 6 6 0.00 -0.08 0.04 -0.05 -0.04 -0.01 0.09 0.04 -0.03 7 1 0.16 0.18 0.06 -0.06 -0.07 -0.06 -0.02 0.02 0.12 8 1 0.03 0.00 -0.28 0.00 0.56 0.00 0.18 0.00 0.06 9 1 -0.03 0.00 -0.28 0.00 0.56 0.00 -0.18 0.00 0.06 10 1 -0.02 0.09 -0.37 -0.04 -0.21 0.18 0.07 0.43 -0.04 11 1 -0.16 -0.18 0.06 -0.06 -0.07 0.06 0.02 -0.02 0.12 12 1 0.02 -0.09 -0.37 -0.04 -0.21 -0.18 -0.07 -0.43 -0.04 13 1 0.16 -0.18 0.06 0.06 -0.07 0.06 -0.02 -0.02 0.12 14 1 0.02 0.09 -0.37 0.04 -0.21 0.18 -0.07 0.43 -0.04 15 1 -0.02 -0.09 -0.37 0.04 -0.21 -0.18 0.07 -0.43 -0.04 16 1 -0.16 0.18 0.06 0.06 -0.07 -0.06 0.02 0.02 0.12 25 26 27 A' A" A' Frequencies -- 1293.9520 1305.2624 1447.7184 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5669 0.0000 4.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.02 -0.05 -0.04 -0.02 0.03 -0.01 0.01 2 6 -0.17 0.00 -0.04 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.09 -0.02 0.02 0.05 -0.04 0.02 -0.03 -0.01 -0.01 4 6 0.09 -0.02 -0.02 -0.05 0.04 0.02 -0.03 -0.01 0.01 5 6 -0.17 0.00 0.04 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.09 0.02 -0.02 0.05 0.04 -0.02 0.03 -0.01 -0.01 7 1 -0.01 -0.04 -0.09 -0.05 -0.03 0.01 -0.27 -0.20 -0.06 8 1 -0.17 0.00 -0.03 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.17 0.00 0.03 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.06 0.41 -0.16 0.05 0.19 -0.04 0.03 -0.20 -0.02 11 1 -0.01 -0.04 0.09 0.05 0.03 0.01 -0.27 -0.20 0.06 12 1 0.06 0.41 0.16 -0.05 -0.19 -0.04 0.03 -0.20 0.02 13 1 -0.01 0.04 -0.09 0.05 -0.03 -0.01 0.27 -0.20 0.06 14 1 0.06 -0.41 0.16 0.05 -0.19 0.04 -0.03 -0.20 -0.02 15 1 0.06 -0.41 -0.16 -0.05 0.19 0.04 -0.03 -0.20 0.02 16 1 -0.01 0.04 0.09 -0.05 0.03 -0.01 0.27 -0.20 -0.06 28 29 30 A" A" A' Frequencies -- 1460.1361 1542.4934 1556.7189 Red. masses -- 1.1880 1.3407 1.2924 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3408 5.4701 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.07 0.01 -0.04 -0.06 -0.01 2 6 0.00 0.08 0.00 -0.04 0.00 -0.02 0.03 0.00 0.02 3 6 -0.02 0.01 0.01 0.04 -0.07 0.01 -0.04 0.06 -0.01 4 6 0.02 -0.01 0.01 -0.04 0.07 0.01 -0.04 0.06 0.01 5 6 0.00 -0.08 0.00 0.04 0.00 -0.02 0.03 0.00 -0.02 6 6 -0.02 -0.01 -0.01 -0.04 -0.07 0.01 -0.04 -0.06 0.01 7 1 -0.31 -0.20 -0.03 -0.34 -0.16 -0.03 0.33 0.16 0.02 8 1 0.00 -0.24 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 9 1 0.00 0.24 0.00 0.05 0.00 0.00 0.04 0.00 0.00 10 1 -0.03 0.28 0.05 -0.07 0.31 0.05 -0.06 0.31 0.07 11 1 0.31 0.20 -0.03 0.34 0.16 -0.03 0.33 0.16 -0.02 12 1 0.03 -0.28 0.05 0.07 -0.31 0.05 -0.06 0.31 -0.07 13 1 0.31 -0.19 0.03 -0.34 0.16 -0.03 0.33 -0.16 0.02 14 1 -0.03 -0.28 -0.05 0.07 0.31 0.05 -0.06 -0.31 -0.07 15 1 0.03 0.28 -0.05 -0.07 -0.31 0.05 -0.06 -0.31 0.07 16 1 -0.31 0.19 0.03 0.34 -0.16 -0.03 0.33 -0.16 -0.02 31 32 33 A' A" A" Frequencies -- 1575.2194 1639.2829 3134.9668 Red. masses -- 1.8793 3.4708 1.0843 Frc consts -- 2.7475 5.4953 6.2788 IR Inten -- 0.2023 0.0000 8.5660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.01 0.04 0.14 0.02 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.06 0.00 0.01 3 6 0.03 -0.09 -0.01 -0.04 0.14 -0.02 0.00 -0.01 0.00 4 6 0.03 -0.09 0.01 0.04 -0.14 -0.02 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.06 0.00 0.01 6 6 -0.03 -0.09 -0.01 -0.04 -0.14 0.02 0.00 -0.01 0.00 7 1 0.26 0.05 -0.05 -0.20 0.01 0.01 0.06 -0.10 0.02 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.67 0.00 -0.12 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.67 0.00 -0.12 10 1 -0.06 0.33 0.09 -0.09 0.29 0.02 0.03 0.00 0.00 11 1 0.26 0.05 0.05 0.20 -0.01 0.01 -0.06 0.10 0.02 12 1 -0.06 0.33 -0.09 0.09 -0.29 0.02 -0.03 0.00 0.00 13 1 -0.26 0.05 0.05 0.20 0.01 -0.01 0.06 0.10 0.02 14 1 0.06 0.33 0.09 -0.09 -0.29 -0.02 -0.03 0.00 0.00 15 1 0.06 0.33 -0.09 0.09 0.29 -0.02 0.03 0.00 0.00 16 1 -0.26 0.05 -0.05 -0.20 -0.01 -0.01 -0.06 -0.10 0.02 34 35 36 A' A" A" Frequencies -- 3138.1721 3147.8002 3151.7751 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1781 6.2128 IR Inten -- 33.3435 0.0000 10.7328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.02 0.03 0.00 2 6 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 4 6 0.00 0.01 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 5 6 -0.06 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 7 1 -0.05 0.09 -0.02 0.16 -0.26 0.06 0.15 -0.25 0.06 8 1 0.68 0.00 0.12 0.00 0.00 0.00 0.12 0.00 0.02 9 1 0.68 0.00 -0.12 0.00 0.00 0.00 -0.12 0.00 0.02 10 1 0.01 0.00 0.00 0.39 0.02 0.00 0.39 0.02 -0.01 11 1 -0.05 0.09 0.02 -0.16 0.26 0.06 -0.15 0.25 0.06 12 1 0.01 0.00 0.00 -0.39 -0.02 0.00 -0.39 -0.02 -0.01 13 1 -0.05 -0.09 -0.02 -0.16 -0.26 -0.06 0.15 0.25 0.06 14 1 0.01 0.00 0.00 0.39 -0.02 0.00 -0.39 0.02 -0.01 15 1 0.01 0.00 0.00 -0.39 0.02 0.00 0.39 -0.02 -0.01 16 1 -0.05 -0.09 0.02 0.16 0.26 -0.06 -0.15 -0.25 0.06 37 38 39 A' A' A" Frequencies -- 3157.2719 3162.9021 3226.1268 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5517 5.2526 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 -0.01 4 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 0.01 7 1 0.17 -0.29 0.07 -0.17 0.28 -0.06 -0.19 0.33 -0.08 8 1 0.00 0.00 0.00 -0.10 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 0.00 10 1 -0.37 -0.02 0.00 0.36 0.02 -0.01 0.31 0.03 0.00 11 1 0.17 -0.29 -0.07 -0.17 0.28 0.06 0.19 -0.33 -0.08 12 1 -0.37 -0.02 0.00 0.36 0.02 0.01 -0.31 -0.03 0.00 13 1 -0.17 -0.29 -0.07 -0.17 -0.28 -0.06 0.19 0.33 0.08 14 1 0.37 -0.02 0.00 0.36 -0.02 0.01 0.31 -0.03 0.00 15 1 0.37 -0.02 0.00 0.36 -0.02 -0.01 -0.31 0.03 0.00 16 1 -0.17 -0.29 0.07 -0.17 -0.28 0.06 -0.19 -0.33 0.08 40 41 42 A" A' A' Frequencies -- 3227.2213 3237.4406 3241.2152 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8457 6.8843 6.8972 IR Inten -- 1.2061 14.5803 48.4602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.04 0.02 -0.01 0.04 -0.02 0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 0.04 0.02 0.01 4 6 0.04 0.03 -0.01 0.04 0.02 -0.01 0.04 0.02 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 -0.01 -0.04 0.02 0.01 0.04 -0.02 -0.01 7 1 0.18 -0.33 0.07 0.17 -0.31 0.07 -0.17 0.30 -0.07 8 1 0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 -0.02 9 1 -0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 0.02 10 1 -0.31 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.18 0.33 0.07 0.17 -0.31 -0.07 -0.17 0.30 0.07 12 1 0.31 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.33 0.07 -0.17 -0.31 -0.07 -0.17 -0.30 -0.07 14 1 0.31 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.33 0.07 -0.17 -0.31 0.07 -0.17 -0.30 0.07 ------------------- - 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 -- 406.27415 505.94035 791.44145 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17119 0.10944 Rotational constants (GHZ): 4.44218 3.56710 2.28032 1 imaginary frequencies ignored. Zero-point vibrational energy 369541.9 (Joules/Mol) 88.32264 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.04 376.53 488.17 553.75 577.80 (Kelvin) 581.21 628.93 1075.44 1107.02 1126.81 1196.59 1244.39 1382.18 1412.71 1423.52 1457.53 1467.77 1492.61 1497.41 1553.93 1555.74 1848.61 1851.26 1861.71 1877.98 2082.94 2100.81 2219.30 2239.77 2266.39 2358.56 4510.51 4515.12 4528.98 4534.70 4542.60 4550.70 4641.67 4643.25 4657.95 4663.38 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147085 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111341 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.557 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611823D-51 -51.213374 -117.923151 Total V=0 0.336895D+14 13.527495 31.148208 Vib (Bot) 0.144982D-63 -63.838686 -146.994007 Vib (Bot) 1 0.150177D+01 0.176602 0.406641 Vib (Bot) 2 0.741559D+00 -0.129854 -0.299001 Vib (Bot) 3 0.547508D+00 -0.261609 -0.602377 Vib (Bot) 4 0.468172D+00 -0.329594 -0.758919 Vib (Bot) 5 0.443305D+00 -0.353298 -0.813498 Vib (Bot) 6 0.439941D+00 -0.356606 -0.821115 Vib (Bot) 7 0.396371D+00 -0.401898 -0.925404 Vib (V=0) 0.798330D+01 0.902183 2.077352 Vib (V=0) 1 0.208281D+01 0.318650 0.733720 Vib (V=0) 2 0.139438D+01 0.144380 0.332447 Vib (V=0) 3 0.124146D+01 0.093933 0.216289 Vib (V=0) 4 0.118497D+01 0.073708 0.169718 Vib (V=0) 5 0.116822D+01 0.067525 0.155482 Vib (V=0) 6 0.116599D+01 0.066696 0.153574 Vib (V=0) 7 0.113805D+01 0.056162 0.129318 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144383D+06 5.159515 11.880222 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002425 0.000000964 0.000003639 2 6 -0.000006516 0.000002146 0.000013108 3 6 0.000000574 -0.000001736 0.000000931 4 6 0.000000574 -0.000001736 -0.000000931 5 6 -0.000006516 0.000002146 -0.000013108 6 6 0.000002425 0.000000964 -0.000003639 7 1 0.000000139 -0.000006550 -0.000000741 8 1 0.000007675 -0.000003705 -0.000001919 9 1 0.000007675 -0.000003705 0.000001919 10 1 -0.000005119 0.000001822 -0.000001220 11 1 0.000000139 -0.000006550 0.000000741 12 1 -0.000005119 0.000001822 0.000001220 13 1 0.000005557 0.000004001 0.000000416 14 1 -0.000004735 0.000003058 0.000002571 15 1 -0.000004735 0.000003058 -0.000002571 16 1 0.000005557 0.000004001 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013108 RMS 0.000004469 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009757 RMS 0.000003185 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03655 0.00233 0.00720 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02474 0.02989 0.03104 Eigenvalues --- 0.03792 0.03889 0.04163 0.04843 0.05283 Eigenvalues --- 0.05328 0.05484 0.05492 0.05598 0.05862 Eigenvalues --- 0.06505 0.06971 0.07567 0.10574 0.10823 Eigenvalues --- 0.12097 0.13133 0.17792 0.34705 0.34948 Eigenvalues --- 0.35540 0.35676 0.35874 0.36079 0.36100 Eigenvalues --- 0.36142 0.36166 0.36386 0.37921 0.43334 Eigenvalues --- 0.43574 0.51524 Eigenvectors required to have negative eigenvalues: R2 R7 D21 D34 D41 1 0.57599 -0.57599 0.11797 -0.11797 -0.11796 D6 D18 D33 D38 D5 1 0.11796 0.11570 -0.11570 -0.11570 0.11570 Angle between quadratic step and forces= 56.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.31D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00000 0.00000 0.00000 0.00000 2.63281 R2 4.17001 0.00001 0.00000 0.00021 0.00021 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16998 0.00001 0.00000 0.00025 0.00025 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63282 0.00000 0.00000 0.00000 0.00000 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80631 0.00000 0.00000 0.00001 0.00001 1.80632 A2 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A5 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13403 -0.00001 0.00000 -0.00001 -0.00001 2.13401 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A11 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A12 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A13 1.77941 0.00000 0.00000 0.00001 0.00001 1.77942 A14 1.57966 0.00000 0.00000 -0.00002 -0.00002 1.57963 A15 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A17 1.57966 0.00000 0.00000 -0.00002 -0.00002 1.57963 A18 1.77941 0.00000 0.00000 0.00001 0.00001 1.77942 A19 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A20 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A21 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13403 -0.00001 0.00000 -0.00001 -0.00001 2.13401 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80631 0.00000 0.00000 0.00001 0.00001 1.80632 A26 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 D1 1.12037 0.00000 0.00000 0.00000 0.00000 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08344 0.00000 0.00000 0.00000 0.00000 3.08345 D4 0.31773 0.00000 0.00000 -0.00002 -0.00002 0.31772 D5 -0.59402 0.00000 0.00000 0.00003 0.00003 -0.59399 D6 2.92346 0.00000 0.00000 0.00001 0.00001 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D9 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D10 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D11 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D16 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D17 -3.08343 0.00000 0.00000 -0.00002 -0.00002 -3.08345 D18 0.59401 0.00000 0.00000 -0.00003 -0.00003 0.59399 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -0.31772 0.00000 0.00000 0.00000 0.00000 -0.31772 D21 -2.92346 0.00000 0.00000 -0.00001 -0.00001 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D24 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D25 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D26 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D31 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59401 0.00000 0.00000 0.00003 0.00003 -0.59399 D34 2.92346 0.00000 0.00000 0.00001 0.00001 2.92347 D35 3.08343 0.00000 0.00000 0.00002 0.00002 3.08345 D36 0.31772 0.00000 0.00000 0.00000 0.00000 0.31772 D37 -1.12037 0.00000 0.00000 0.00000 0.00000 -1.12038 D38 0.59402 0.00000 0.00000 -0.00003 -0.00003 0.59399 D39 -3.08344 0.00000 0.00000 0.00000 0.00000 -3.08345 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -2.92346 0.00000 0.00000 -0.00001 -0.00001 -2.92347 D42 -0.31773 0.00000 0.00000 0.00002 0.00002 -0.31772 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.875567D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2067 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2067 -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) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.494 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7245 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9397 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9539 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.508 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2708 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1461 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4944 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7247 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9398 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9529 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5076 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4265 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4944 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5076 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9529 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9398 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7247 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4265 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2708 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1461 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.494 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.508 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9539 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9397 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7245 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4264 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1927 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2707 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6682 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2048 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0349 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5017 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.985 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8907 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8907 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1243 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.985 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1243 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1929 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6676 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0345 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2706 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2041 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5021 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.985 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8907 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8907 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1243 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.985 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1243 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1929 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2706 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0345 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5021 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6676 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2041 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1927 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0349 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6682 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2707 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5017 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RB3LYP|6-31G(d)|C6H10|NK2413|20-Ja n-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,0.6963958859,1.0173908781,1.10333 77422|C,-0.3698512025,0.1816220168,1.4284389171|C,-0.379077198,-1.1731 140127,1.1033281384|C,-0.379077198,-1.1731140127,-1.1033281384|C,-0.36 98512025,0.1816220168,-1.4284389171|C,0.6963958859,1.0173908781,-1.103 3377422|H,0.6370326203,2.0791497485,1.3284789782|H,-1.3348967315,0.655 4290797,1.6149166191|H,-1.3348967315,0.6554290797,-1.6149166191|H,1.70 46048846,0.6115986938,-1.1129739414|H,0.6370326203,2.0791497485,-1.328 4789782|H,1.7046048846,0.6115986938,1.1129739414|H,-1.2554648186,-1.77 54499878,1.3284509518|H,0.5585477077,-1.7226704634,1.1129565092|H,0.55 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 20 13:07:01 2016.