Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3432. 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 29-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\boat_b3lyp.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=(calcfc,ts) freq b3lyp/6-31g(d) scrf=check geom=connectivity ------------------------------------------------------------------ 1/5=1,10=4,14=-1,18=20,26=3,38=1,40=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=1,70=2,71=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=1,70=5,71=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; ---------- boat_b3lyp ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.17845 1.20625 1.07038 C 0.4141 0.00002 1.38971 C -0.17845 -1.20628 1.07 C -0.17845 -1.20628 -1.07 C 0.4141 0.00002 -1.38971 C -0.17845 1.20625 -1.07038 H 0.34044 2.12383 1.2756 H 1.4756 0. 1.56811 H 1.4756 0. -1.56811 H -1.24975 1.28085 -1.09628 H 0.34044 2.12383 -1.2756 H -1.24975 1.28085 1.09628 H 0.34021 -2.12391 1.27559 H -1.24977 -1.28073 1.09605 H -1.24977 -1.28073 -1.09605 H 0.34021 -2.12391 -1.27559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1408 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) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 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) 103.3663 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6479 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8737 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0168 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3819 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7028 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6687 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4752 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4736 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.381 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6471 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8602 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0368 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3895 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6949 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.381 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3895 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0368 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8602 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6471 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6949 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6687 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4736 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4752 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3663 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3819 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0168 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8737 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6479 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7028 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.7824 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 93.9252 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -175.9594 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -17.2518 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 34.3858 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -166.9066 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 120.1458 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -124.35 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 124.35 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -115.5043 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -120.1458 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 115.5043 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.7897 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 176.0017 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -34.3918 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -93.9181 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) 17.2938 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 166.9003 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -120.1363 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 124.3634 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -124.3634 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 115.5003 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 120.1363 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -115.5003 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.7897 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) 93.9181 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 34.3918 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) -166.9003 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -176.0017 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) -17.2938 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.7824 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) -34.3858 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 175.9594 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -93.9252 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) 166.9066 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) 17.2518 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 -0.178446 1.206249 1.070375 2 6 0 0.414104 0.000017 1.389707 3 6 0 -0.178446 -1.206275 1.069999 4 6 0 -0.178446 -1.206275 -1.069999 5 6 0 0.414104 0.000017 -1.389707 6 6 0 -0.178446 1.206249 -1.070375 7 1 0 0.340439 2.123830 1.275598 8 1 0 1.475605 0.000003 1.568113 9 1 0 1.475605 0.000003 -1.568113 10 1 0 -1.249752 1.280854 -1.096281 11 1 0 0.340439 2.123830 -1.275598 12 1 0 -1.249752 1.280854 1.096281 13 1 0 0.340210 -2.123910 1.275592 14 1 0 -1.249774 -1.280725 1.096049 15 1 0 -1.249774 -1.280725 -1.096049 16 1 0 0.340210 -2.123910 -1.275592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412525 1.381474 0.000000 4 C 3.225132 2.802929 2.139999 0.000000 5 C 2.803233 2.779414 2.802929 1.381474 0.000000 6 C 2.140750 2.803233 3.225132 2.412525 1.381334 7 H 1.073924 2.128151 3.376553 4.106174 3.408791 8 H 2.106812 1.076388 2.106919 3.339255 3.142528 9 H 3.339541 3.142528 3.339255 2.106919 1.076388 10 H 2.418193 3.254089 3.467892 2.708173 2.120156 11 H 2.571923 3.408791 4.106174 3.376553 2.128151 12 H 1.074213 2.120156 2.708173 3.467892 3.254089 13 H 3.376548 2.128274 1.073930 2.571548 3.408863 14 H 2.708033 2.120148 1.074228 2.417654 3.253886 15 H 3.467878 3.253886 2.417654 1.074228 2.120148 16 H 4.106401 3.408863 2.571548 1.073930 2.128274 6 7 8 9 10 6 C 0.000000 7 H 2.571923 0.000000 8 H 3.339541 2.425862 0.000000 9 H 2.106812 3.726383 3.136225 0.000000 10 H 1.074213 2.977436 4.020838 3.048077 0.000000 11 H 1.073924 2.551196 3.726383 2.425862 1.808721 12 H 2.418193 1.808721 3.048077 4.020838 2.192561 13 H 4.106401 4.247739 2.426045 3.726497 4.443667 14 H 3.467878 3.761916 3.048081 4.020660 3.371646 15 H 2.708033 4.443476 4.020660 3.048081 2.561579 16 H 3.376548 4.954984 3.726497 2.426045 3.761987 11 12 13 14 15 11 H 0.000000 12 H 2.977436 0.000000 13 H 4.954984 3.761987 0.000000 14 H 4.443476 2.561579 1.808659 0.000000 15 H 3.761916 3.371646 2.977195 2.192097 0.000000 16 H 4.247739 4.443667 2.551185 2.977195 1.808659 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 0.178446 -1.206249 1.070375 2 6 0 -0.414104 -0.000017 1.389707 3 6 0 0.178446 1.206275 1.069999 4 6 0 0.178446 1.206275 -1.069999 5 6 0 -0.414104 -0.000017 -1.389707 6 6 0 0.178446 -1.206249 -1.070375 7 1 0 -0.340439 -2.123830 1.275598 8 1 0 -1.475605 -0.000003 1.568113 9 1 0 -1.475605 -0.000003 -1.568113 10 1 0 1.249752 -1.280854 -1.096281 11 1 0 -0.340439 -2.123830 -1.275598 12 1 0 1.249752 -1.280854 1.096281 13 1 0 -0.340210 2.123910 1.275592 14 1 0 1.249774 1.280725 1.096049 15 1 0 1.249774 1.280725 -1.096049 16 1 0 -0.340210 2.123910 -1.275592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353325 3.7581389 2.3802035 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 228.8305282048 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) = -234.540456150 A.U. after 12 cycles NFock= 12 Conv=0.77D-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= 9.10D-02 1.31D-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= 2.35D-02 4.86D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.38D-04 2.42D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.03D-07 1.46D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.54D-09 8.16D-06. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.24D-12 4.17D-07. 6 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.58D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 150 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 -- -10.17904 -10.17903 -10.17901 -10.17901 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80358 -0.75961 -0.69095 -0.63892 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48259 -0.45116 -0.43956 Alpha occ. eigenvalues -- -0.39946 -0.38161 -0.37385 -0.35301 -0.34420 Alpha occ. eigenvalues -- -0.33469 -0.23451 -0.20692 Alpha virt. eigenvalues -- 0.00103 0.02214 0.09749 0.11805 0.13195 Alpha virt. eigenvalues -- 0.14519 0.14689 0.17899 0.18957 0.19805 Alpha virt. eigenvalues -- 0.20300 0.23940 0.24203 0.26946 0.33069 Alpha virt. eigenvalues -- 0.36954 0.41458 0.48172 0.50558 0.54224 Alpha virt. eigenvalues -- 0.55701 0.55980 0.57928 0.61239 0.62061 Alpha virt. eigenvalues -- 0.64038 0.64997 0.67851 0.72217 0.74154 Alpha virt. eigenvalues -- 0.78762 0.80557 0.84670 0.86293 0.88316 Alpha virt. eigenvalues -- 0.88549 0.89236 0.90485 0.91760 0.93642 Alpha virt. eigenvalues -- 0.95250 0.96993 0.99368 1.02583 1.13141 Alpha virt. eigenvalues -- 1.15341 1.22138 1.24587 1.29323 1.42469 Alpha virt. eigenvalues -- 1.52136 1.55522 1.56360 1.63389 1.66340 Alpha virt. eigenvalues -- 1.73482 1.77649 1.82346 1.86833 1.91867 Alpha virt. eigenvalues -- 1.97190 2.03256 2.05918 2.07504 2.10035 Alpha virt. eigenvalues -- 2.10197 2.17877 2.19803 2.27056 2.27179 Alpha virt. eigenvalues -- 2.32423 2.33687 2.38879 2.52133 2.53156 Alpha virt. eigenvalues -- 2.59532 2.61002 2.77429 2.82980 2.87312 Alpha virt. eigenvalues -- 2.92589 4.14233 4.27747 4.31857 4.40364 Alpha virt. eigenvalues -- 4.43178 4.54714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096550 0.576055 -0.041910 -0.025166 -0.029039 0.108602 2 C 0.576055 4.717756 0.575781 -0.029068 -0.050037 -0.029039 3 C -0.041910 0.575781 5.096602 0.108952 -0.029068 -0.025166 4 C -0.025166 -0.029068 0.108952 5.096602 0.575781 -0.041910 5 C -0.029039 -0.050037 -0.029068 0.575781 4.717756 0.576055 6 C 0.108602 -0.029039 -0.025166 -0.041910 0.576055 5.096550 7 H 0.366578 -0.025945 0.005722 0.000257 0.000407 -0.008853 8 H -0.056195 0.380597 -0.056206 0.000436 -0.001399 0.000436 9 H 0.000436 -0.001399 0.000436 -0.056206 0.380597 -0.056195 10 H -0.014655 -0.001680 0.001408 -0.009744 -0.035268 0.372711 11 H -0.008853 0.000407 0.000257 0.005722 -0.025945 0.366578 12 H 0.372711 -0.035268 -0.009744 0.001408 -0.001680 -0.014655 13 H 0.005722 -0.025944 0.366576 -0.008886 0.000407 0.000257 14 H -0.009740 -0.035269 0.372700 -0.014694 -0.001679 0.001411 15 H 0.001411 -0.001679 -0.014694 0.372700 -0.035269 -0.009740 16 H 0.000257 0.000407 -0.008886 0.366576 -0.025944 0.005722 7 8 9 10 11 12 1 C 0.366578 -0.056195 0.000436 -0.014655 -0.008853 0.372711 2 C -0.025945 0.380597 -0.001399 -0.001680 0.000407 -0.035268 3 C 0.005722 -0.056206 0.000436 0.001408 0.000257 -0.009744 4 C 0.000257 0.000436 -0.056206 -0.009744 0.005722 0.001408 5 C 0.000407 -0.001399 0.380597 -0.035268 -0.025945 -0.001680 6 C -0.008853 0.000436 -0.056195 0.372711 0.366578 -0.014655 7 H 0.567321 -0.007522 0.000077 0.001112 -0.002165 -0.042044 8 H -0.007522 0.619640 -0.000457 -0.000072 0.000077 0.006183 9 H 0.000077 -0.000457 0.619640 0.006183 -0.007522 -0.000072 10 H 0.001112 -0.000072 0.006183 0.574819 -0.042044 -0.005131 11 H -0.002165 0.000077 -0.007522 -0.042044 0.567321 0.001112 12 H -0.042044 0.006183 -0.000072 -0.005131 0.001112 0.574819 13 H -0.000240 -0.007516 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000053 0.006182 -0.000072 -0.000226 -0.000011 0.005327 15 H -0.000011 -0.000072 0.006182 0.005327 -0.000053 -0.000226 16 H -0.000002 0.000077 -0.007516 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005722 -0.009740 0.001411 0.000257 2 C -0.025944 -0.035269 -0.001679 0.000407 3 C 0.366576 0.372700 -0.014694 -0.008886 4 C -0.008886 -0.014694 0.372700 0.366576 5 C 0.000407 -0.001679 -0.035269 -0.025944 6 C 0.000257 0.001411 -0.009740 0.005722 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007516 0.006182 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006182 -0.007516 10 H -0.000011 -0.000226 0.005327 -0.000053 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005327 -0.000226 -0.000011 13 H 0.567325 -0.042033 0.001115 -0.002168 14 H -0.042033 0.574854 -0.005142 0.001115 15 H 0.001115 -0.005142 0.574854 -0.042033 16 H -0.002168 0.001115 -0.042033 0.567325 Mulliken charges: 1 1 C -0.342763 2 C -0.015676 3 C -0.342761 4 C -0.342761 5 C -0.015676 6 C -0.342763 7 H 0.145363 8 H 0.115811 9 H 0.115811 10 H 0.147323 11 H 0.145363 12 H 0.147323 13 H 0.145373 14 H 0.147330 15 H 0.147330 16 H 0.145373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050078 2 C 0.100135 3 C -0.050058 4 C -0.050058 5 C 0.100135 6 C -0.050078 APT charges: 1 1 C -0.860946 2 C -0.425959 3 C -0.861078 4 C -0.861078 5 C -0.425959 6 C -0.860946 7 H 0.495917 8 H 0.400471 9 H 0.400471 10 H 0.377827 11 H 0.495917 12 H 0.377827 13 H 0.496005 14 H 0.377764 15 H 0.377764 16 H 0.496005 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012798 2 C -0.025488 3 C 0.012691 4 C 0.012691 5 C -0.025488 6 C 0.012798 Electronic spatial extent (au): = 585.5559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0562 Y= 0.0002 Z= 0.0000 Tot= 0.0562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4704 YY= -35.5380 ZZ= -42.6474 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4149 YY= 2.3473 ZZ= -4.7621 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1666 YYY= -0.0009 ZZZ= 0.0000 XYY= -1.5962 XXY= -0.0014 XXZ= 0.0000 XZZ= -2.1724 YZZ= 0.0032 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7948 YYYY= -311.9380 ZZZZ= -413.3941 XXXY= -0.0028 XXXZ= 0.0000 YYYX= -0.0015 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.7149 XXZZ= -75.5250 YYZZ= -115.8941 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0019 N-N= 2.288305282048D+02 E-N=-1.000081297839D+03 KE= 2.325255532916D+02 Symmetry A' KE= 1.161677998033D+02 Symmetry A" KE= 1.163577534883D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.723 -0.019 133.426 0.000 0.000 117.732 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 0.001241277 0.002129643 -0.002429400 2 6 -0.002330553 -0.000001494 0.009639649 3 6 0.001215270 -0.002131132 -0.002519372 4 6 0.001215270 -0.002131132 0.002519372 5 6 -0.002330553 -0.000001494 -0.009639649 6 6 0.001241277 0.002129643 0.002429400 7 1 0.003776780 0.008260188 0.002910854 8 1 0.010213668 0.000000098 0.000966541 9 1 0.010213668 0.000000098 -0.000966541 10 1 -0.008953251 0.001033377 -0.000731893 11 1 0.003776780 0.008260188 -0.002910854 12 1 -0.008953251 0.001033377 0.000731893 13 1 0.003783102 -0.008254273 0.002905406 14 1 -0.008946292 -0.001036408 0.000755661 15 1 -0.008946292 -0.001036408 -0.000755661 16 1 0.003783102 -0.008254273 -0.002905406 ------------------------------------------------------------------- Cartesian Forces: Max 0.010213668 RMS 0.004887276 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012895086 RMS 0.004353248 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 --- -0.03697 0.00248 0.00748 0.00943 0.01300 Eigenvalues --- 0.01491 0.02540 0.02668 0.03228 0.03332 Eigenvalues --- 0.03972 0.04143 0.04421 0.05092 0.05418 Eigenvalues --- 0.05566 0.05581 0.05662 0.05897 0.06184 Eigenvalues --- 0.07164 0.07246 0.08423 0.11014 0.11050 Eigenvalues --- 0.12234 0.13666 0.18813 0.37750 0.38000 Eigenvalues --- 0.38208 0.38332 0.38589 0.38814 0.38874 Eigenvalues --- 0.38880 0.38885 0.39099 0.40955 0.46168 Eigenvalues --- 0.46448 0.55007 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D21 D6 1 0.56596 -0.56548 -0.12138 0.12138 0.12132 D41 D33 D18 D5 D38 1 -0.12132 -0.11923 0.11923 0.11919 -0.11919 RFO step: Lambda0=6.692364468D-08 Lambda=-4.90677588D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02862915 RMS(Int)= 0.00011813 Iteration 2 RMS(Cart)= 0.00010803 RMS(Int)= 0.00003651 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003651 ClnCor: largest displacement from symmetrization is 1.54D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 0.01289 0.00000 0.02251 0.02251 2.63285 R2 4.04543 0.00651 0.00000 0.08886 0.08886 4.13429 R3 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 R4 2.02997 0.00902 0.00000 0.02290 0.02290 2.05287 R5 2.61061 0.01290 0.00000 0.02226 0.02226 2.63286 R6 2.03408 0.01023 0.00000 0.02638 0.02638 2.06046 R7 4.04401 0.00645 0.00000 0.09024 0.09024 4.13425 R8 2.02943 0.00944 0.00000 0.02368 0.02368 2.05311 R9 2.03000 0.00901 0.00000 0.02287 0.02287 2.05287 R10 2.61061 0.01290 0.00000 0.02226 0.02226 2.63286 R11 2.03000 0.00901 0.00000 0.02287 0.02287 2.05287 R12 2.02943 0.00944 0.00000 0.02368 0.02368 2.05311 R13 2.61034 0.01289 0.00000 0.02251 0.02251 2.63285 R14 2.03408 0.01023 0.00000 0.02638 0.02638 2.06046 R15 2.02997 0.00902 0.00000 0.02290 0.02290 2.05287 R16 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 A1 1.80408 0.00057 0.00000 0.00504 0.00497 1.80905 A2 2.08825 -0.00012 0.00000 -0.00013 -0.00024 2.08801 A3 2.07474 -0.00010 0.00000 -0.00028 -0.00028 2.07446 A4 1.76308 0.00094 0.00000 0.01531 0.01530 1.77838 A5 1.59491 -0.00048 0.00000 -0.00934 -0.00932 1.58560 A6 2.00194 -0.00033 0.00000 -0.00570 -0.00567 1.99627 A7 2.12352 0.00043 0.00000 0.00748 0.00744 2.13096 A8 2.05033 -0.00037 0.00000 -0.00531 -0.00531 2.04502 A9 2.05030 -0.00037 0.00000 -0.00528 -0.00528 2.04502 A10 1.80434 0.00058 0.00000 0.00479 0.00472 1.80906 A11 2.08824 -0.00013 0.00000 -0.00011 -0.00021 2.08803 A12 2.07450 -0.00010 0.00000 -0.00007 -0.00006 2.07444 A13 1.76343 0.00092 0.00000 0.01500 0.01499 1.77842 A14 1.59505 -0.00046 0.00000 -0.00951 -0.00949 1.58556 A15 2.00180 -0.00033 0.00000 -0.00558 -0.00554 1.99626 A16 1.80434 0.00058 0.00000 0.00479 0.00472 1.80906 A17 1.59505 -0.00046 0.00000 -0.00951 -0.00949 1.58556 A18 1.76343 0.00092 0.00000 0.01500 0.01499 1.77842 A19 2.07450 -0.00010 0.00000 -0.00007 -0.00006 2.07444 A20 2.08824 -0.00013 0.00000 -0.00011 -0.00021 2.08803 A21 2.00180 -0.00033 0.00000 -0.00558 -0.00554 1.99626 A22 2.12352 0.00043 0.00000 0.00748 0.00744 2.13096 A23 2.05030 -0.00037 0.00000 -0.00528 -0.00528 2.04502 A24 2.05033 -0.00037 0.00000 -0.00531 -0.00531 2.04502 A25 1.80408 0.00057 0.00000 0.00504 0.00497 1.80905 A26 1.59491 -0.00048 0.00000 -0.00934 -0.00932 1.58560 A27 1.76308 0.00094 0.00000 0.01531 0.01530 1.77838 A28 2.07474 -0.00010 0.00000 -0.00028 -0.00028 2.07446 A29 2.08825 -0.00012 0.00000 -0.00013 -0.00024 2.08801 A30 2.00194 -0.00033 0.00000 -0.00570 -0.00567 1.99627 D1 -1.13067 0.00144 0.00000 0.01435 0.01437 -1.11630 D2 1.63930 0.00038 0.00000 0.00371 0.00371 1.64302 D3 -3.07107 -0.00007 0.00000 -0.00818 -0.00816 -3.07923 D4 -0.30110 -0.00112 0.00000 -0.01882 -0.01881 -0.31991 D5 0.60015 0.00118 0.00000 0.00616 0.00616 0.60631 D6 -2.91307 0.00012 0.00000 -0.00448 -0.00449 -2.91756 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09694 -0.00015 0.00000 -0.00216 -0.00218 2.09476 D9 -2.17032 -0.00048 0.00000 -0.00830 -0.00838 -2.17870 D10 2.17032 0.00048 0.00000 0.00830 0.00838 2.17870 D11 -2.01593 0.00034 0.00000 0.00614 0.00620 -2.00973 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09694 0.00015 0.00000 0.00216 0.00218 -2.09476 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01593 -0.00034 0.00000 -0.00614 -0.00620 2.00973 D16 1.13079 -0.00143 0.00000 -0.01448 -0.01449 1.11630 D17 3.07181 0.00006 0.00000 0.00751 0.00749 3.07930 D18 -0.60025 -0.00119 0.00000 -0.00601 -0.00601 -0.60626 D19 -1.63918 -0.00037 0.00000 -0.00383 -0.00383 -1.64301 D20 0.30183 0.00112 0.00000 0.01816 0.01815 0.31998 D21 2.91296 -0.00013 0.00000 0.00464 0.00465 2.91761 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09677 0.00014 0.00000 0.00202 0.00205 -2.09473 D24 2.17055 0.00048 0.00000 0.00811 0.00819 2.17874 D25 -2.17055 -0.00048 0.00000 -0.00811 -0.00819 -2.17874 D26 2.01586 -0.00034 0.00000 -0.00609 -0.00615 2.00971 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09677 -0.00014 0.00000 -0.00202 -0.00205 2.09473 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01586 0.00034 0.00000 0.00609 0.00615 -2.00971 D31 -1.13079 0.00143 0.00000 0.01448 0.01449 -1.11630 D32 1.63918 0.00037 0.00000 0.00383 0.00383 1.64301 D33 0.60025 0.00119 0.00000 0.00601 0.00601 0.60626 D34 -2.91296 0.00013 0.00000 -0.00464 -0.00465 -2.91761 D35 -3.07181 -0.00006 0.00000 -0.00751 -0.00749 -3.07930 D36 -0.30183 -0.00112 0.00000 -0.01816 -0.01815 -0.31998 D37 1.13067 -0.00144 0.00000 -0.01435 -0.01437 1.11630 D38 -0.60015 -0.00118 0.00000 -0.00616 -0.00616 -0.60631 D39 3.07107 0.00007 0.00000 0.00818 0.00816 3.07923 D40 -1.63930 -0.00038 0.00000 -0.00371 -0.00371 -1.64302 D41 2.91307 -0.00012 0.00000 0.00448 0.00449 2.91756 D42 0.30110 0.00112 0.00000 0.01882 0.01881 0.31991 Item Value Threshold Converged? Maximum Force 0.012895 0.000450 NO RMS Force 0.004353 0.000300 NO Maximum Displacement 0.079822 0.001800 NO RMS Displacement 0.028635 0.001200 NO Predicted change in Energy=-2.523684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176858 1.219131 1.093887 2 6 0 0.411971 -0.000007 1.422701 3 6 0 -0.176922 -1.219118 1.093877 4 6 0 -0.176922 -1.219118 -1.093877 5 6 0 0.411971 -0.000007 -1.422701 6 6 0 -0.176858 1.219131 -1.093887 7 1 0 0.344875 2.145443 1.317800 8 1 0 1.486420 -0.000034 1.608226 9 1 0 1.486420 -0.000034 -1.608226 10 1 0 -1.260095 1.299454 -1.109967 11 1 0 0.344875 2.145443 -1.317800 12 1 0 -1.260095 1.299454 1.109967 13 1 0 0.344717 -2.145472 1.317832 14 1 0 -1.260168 -1.299354 1.109915 15 1 0 -1.260168 -1.299354 -1.109915 16 1 0 0.344717 -2.145472 -1.317832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393246 0.000000 3 C 2.438249 1.393252 0.000000 4 C 3.275877 2.857654 2.187753 0.000000 5 C 2.857662 2.845402 2.857654 1.393252 0.000000 6 C 2.187774 2.857662 3.275877 2.438249 1.393246 7 H 1.086460 2.149060 3.412137 4.172376 3.481063 8 H 2.125418 1.090349 2.125424 3.399152 3.215736 9 H 3.399158 3.215736 3.399152 2.125424 1.090349 10 H 2.456995 3.301335 3.517584 2.741665 2.140609 11 H 2.635620 3.481063 4.172376 3.412137 2.149060 12 H 1.086331 2.140609 2.741665 3.517584 3.301335 13 H 3.412147 2.149079 1.086460 2.635636 3.481101 14 H 2.741640 2.140605 1.086332 2.456941 3.301287 15 H 3.517538 3.301287 2.456941 1.086332 2.140605 16 H 4.172407 3.481101 2.635636 1.086460 2.149079 6 7 8 9 10 6 C 0.000000 7 H 2.635620 0.000000 8 H 3.399158 2.447559 0.000000 9 H 2.125418 3.803660 3.216453 0.000000 10 H 1.086331 3.030788 4.076836 3.079006 0.000000 11 H 1.086460 2.635600 3.803660 2.447559 1.826149 12 H 2.456995 1.826149 3.079006 4.076836 2.219933 13 H 4.172407 4.290915 2.447594 3.803709 4.509673 14 H 3.517538 3.806049 3.079008 4.076797 3.417848 15 H 2.741640 4.509611 4.076797 3.079008 2.598809 16 H 3.412147 5.035723 3.803709 2.447594 3.806067 11 12 13 14 15 11 H 0.000000 12 H 3.030788 0.000000 13 H 5.035723 3.806067 0.000000 14 H 4.509611 2.598809 1.826144 0.000000 15 H 3.806049 3.417848 3.030764 2.219830 0.000000 16 H 4.290915 4.509673 2.635664 3.030764 1.826144 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 0.177103 -1.219123 1.093887 2 6 0 -0.411758 -0.000001 1.422701 3 6 0 0.177103 1.219126 1.093877 4 6 0 0.177103 1.219126 -1.093877 5 6 0 -0.411758 -0.000001 -1.422701 6 6 0 0.177103 -1.219123 -1.093887 7 1 0 -0.344605 -2.145449 1.317800 8 1 0 -1.486207 -0.000002 1.608226 9 1 0 -1.486207 -0.000002 -1.608226 10 1 0 1.260343 -1.299418 -1.109967 11 1 0 -0.344605 -2.145449 -1.317800 12 1 0 1.260343 -1.299418 1.109967 13 1 0 -0.344561 2.145466 1.317832 14 1 0 1.260347 1.299391 1.109915 15 1 0 1.260347 1.299391 -1.109915 16 1 0 -0.344561 2.145466 -1.317832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4484959 3.6073370 2.2982474 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 225.6797198520 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\dl2613\Year3 Phys labs\comp\boat_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000007 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") 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) = -234.543058812 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 0.000250862 0.000028035 0.000309149 2 6 -0.000433531 -0.000002892 0.000859539 3 6 0.000247399 -0.000025646 0.000308346 4 6 0.000247399 -0.000025646 -0.000308346 5 6 -0.000433531 -0.000002892 -0.000859539 6 6 0.000250862 0.000028035 -0.000309149 7 1 0.000104660 0.000382325 0.000259002 8 1 0.000527994 -0.000000225 -0.000047408 9 1 0.000527994 -0.000000225 0.000047408 10 1 -0.000402408 0.000058850 -0.000019132 11 1 0.000104660 0.000382325 -0.000259002 12 1 -0.000402408 0.000058850 0.000019132 13 1 0.000106568 -0.000381236 0.000257618 14 1 -0.000401544 -0.000059210 0.000021932 15 1 -0.000401544 -0.000059210 -0.000021932 16 1 0.000106568 -0.000381236 -0.000257618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859539 RMS 0.000309723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993893 RMS 0.000249836 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 --- -0.03697 0.00248 0.00748 0.00934 0.01300 Eigenvalues --- 0.01494 0.02540 0.02668 0.03231 0.03332 Eigenvalues --- 0.03972 0.04143 0.04421 0.05092 0.05418 Eigenvalues --- 0.05563 0.05566 0.05662 0.05892 0.06184 Eigenvalues --- 0.07068 0.07246 0.08245 0.11014 0.11050 Eigenvalues --- 0.12234 0.13664 0.18771 0.37750 0.37868 Eigenvalues --- 0.38208 0.38332 0.38589 0.38814 0.38828 Eigenvalues --- 0.38880 0.38885 0.38896 0.40955 0.46164 Eigenvalues --- 0.46446 0.54721 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D41 1 0.56702 -0.56663 0.12142 -0.12142 -0.12136 D6 D18 D33 D38 D5 1 0.12136 0.11930 -0.11930 -0.11927 0.11927 RFO step: Lambda0=6.882057424D-12 Lambda=-5.76169982D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00522798 RMS(Int)= 0.00000771 Iteration 2 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 ClnCor: largest displacement from symmetrization is 1.95D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 0.00053 0.00000 0.00019 0.00019 2.63304 R2 4.13429 0.00099 0.00000 0.02875 0.02875 4.16305 R3 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R4 2.05287 0.00041 0.00000 0.00104 0.00104 2.05391 R5 2.63286 0.00052 0.00000 0.00018 0.00018 2.63304 R6 2.06046 0.00051 0.00000 0.00150 0.00150 2.06196 R7 4.13425 0.00099 0.00000 0.02877 0.02877 4.16302 R8 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R9 2.05287 0.00041 0.00000 0.00104 0.00104 2.05391 R10 2.63286 0.00052 0.00000 0.00018 0.00018 2.63304 R11 2.05287 0.00041 0.00000 0.00104 0.00104 2.05391 R12 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R13 2.63285 0.00053 0.00000 0.00019 0.00019 2.63304 R14 2.06046 0.00051 0.00000 0.00150 0.00150 2.06196 R15 2.05287 0.00041 0.00000 0.00104 0.00104 2.05391 R16 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 A1 1.80905 0.00009 0.00000 -0.00217 -0.00217 1.80688 A2 2.08801 -0.00003 0.00000 0.00136 0.00136 2.08937 A3 2.07446 -0.00001 0.00000 0.00118 0.00117 2.07562 A4 1.77838 0.00014 0.00000 0.00094 0.00094 1.77932 A5 1.58560 -0.00010 0.00000 -0.00486 -0.00486 1.58074 A6 1.99627 -0.00003 0.00000 0.00055 0.00055 1.99682 A7 2.13096 0.00001 0.00000 0.00266 0.00266 2.13362 A8 2.04502 -0.00002 0.00000 -0.00051 -0.00052 2.04450 A9 2.04502 -0.00002 0.00000 -0.00052 -0.00052 2.04450 A10 1.80906 0.00009 0.00000 -0.00217 -0.00217 1.80688 A11 2.08803 -0.00003 0.00000 0.00134 0.00134 2.08937 A12 2.07444 -0.00001 0.00000 0.00120 0.00118 2.07562 A13 1.77842 0.00014 0.00000 0.00091 0.00091 1.77932 A14 1.58556 -0.00010 0.00000 -0.00482 -0.00482 1.58074 A15 1.99626 -0.00003 0.00000 0.00056 0.00055 1.99681 A16 1.80906 0.00009 0.00000 -0.00217 -0.00217 1.80688 A17 1.58556 -0.00010 0.00000 -0.00482 -0.00482 1.58074 A18 1.77842 0.00014 0.00000 0.00091 0.00091 1.77932 A19 2.07444 -0.00001 0.00000 0.00120 0.00118 2.07562 A20 2.08803 -0.00003 0.00000 0.00134 0.00134 2.08937 A21 1.99626 -0.00003 0.00000 0.00056 0.00055 1.99681 A22 2.13096 0.00001 0.00000 0.00266 0.00266 2.13362 A23 2.04502 -0.00002 0.00000 -0.00052 -0.00052 2.04450 A24 2.04502 -0.00002 0.00000 -0.00051 -0.00052 2.04450 A25 1.80905 0.00009 0.00000 -0.00217 -0.00217 1.80688 A26 1.58560 -0.00010 0.00000 -0.00486 -0.00486 1.58074 A27 1.77838 0.00014 0.00000 0.00094 0.00094 1.77932 A28 2.07446 -0.00001 0.00000 0.00118 0.00117 2.07562 A29 2.08801 -0.00003 0.00000 0.00136 0.00136 2.08937 A30 1.99627 -0.00003 0.00000 0.00055 0.00055 1.99682 D1 -1.11630 0.00019 0.00000 -0.00310 -0.00310 -1.11940 D2 1.64302 0.00005 0.00000 0.00155 0.00155 1.64456 D3 -3.07923 -0.00003 0.00000 -0.00340 -0.00340 -3.08262 D4 -0.31991 -0.00016 0.00000 0.00125 0.00125 -0.31866 D5 0.60631 0.00012 0.00000 -0.00977 -0.00978 0.59653 D6 -2.91756 -0.00001 0.00000 -0.00513 -0.00513 -2.92269 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09476 -0.00003 0.00000 -0.00052 -0.00051 2.09425 D9 -2.17870 -0.00007 0.00000 -0.00101 -0.00100 -2.17970 D10 2.17870 0.00007 0.00000 0.00101 0.00100 2.17970 D11 -2.00973 0.00004 0.00000 0.00049 0.00049 -2.00924 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09476 0.00003 0.00000 0.00052 0.00051 -2.09425 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00973 -0.00004 0.00000 -0.00049 -0.00049 2.00924 D16 1.11630 -0.00019 0.00000 0.00310 0.00310 1.11940 D17 3.07930 0.00003 0.00000 0.00334 0.00334 3.08264 D18 -0.60626 -0.00012 0.00000 0.00972 0.00973 -0.59653 D19 -1.64301 -0.00005 0.00000 -0.00155 -0.00155 -1.64456 D20 0.31998 0.00016 0.00000 -0.00130 -0.00131 0.31867 D21 2.91761 0.00001 0.00000 0.00508 0.00508 2.92269 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09473 0.00003 0.00000 0.00049 0.00048 -2.09425 D24 2.17874 0.00006 0.00000 0.00097 0.00096 2.17971 D25 -2.17874 -0.00006 0.00000 -0.00097 -0.00096 -2.17971 D26 2.00971 -0.00004 0.00000 -0.00048 -0.00048 2.00923 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09473 -0.00003 0.00000 -0.00049 -0.00048 2.09425 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00971 0.00004 0.00000 0.00048 0.00048 -2.00923 D31 -1.11630 0.00019 0.00000 -0.00310 -0.00310 -1.11940 D32 1.64301 0.00005 0.00000 0.00155 0.00155 1.64456 D33 0.60626 0.00012 0.00000 -0.00972 -0.00973 0.59653 D34 -2.91761 -0.00001 0.00000 -0.00508 -0.00508 -2.92269 D35 -3.07930 -0.00003 0.00000 -0.00334 -0.00334 -3.08264 D36 -0.31998 -0.00016 0.00000 0.00130 0.00131 -0.31867 D37 1.11630 -0.00019 0.00000 0.00310 0.00310 1.11940 D38 -0.60631 -0.00012 0.00000 0.00977 0.00978 -0.59653 D39 3.07923 0.00003 0.00000 0.00340 0.00340 3.08262 D40 -1.64302 -0.00005 0.00000 -0.00155 -0.00155 -1.64456 D41 2.91756 0.00001 0.00000 0.00513 0.00513 2.92269 D42 0.31991 0.00016 0.00000 -0.00125 -0.00125 0.31866 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.016486 0.001800 NO RMS Displacement 0.005230 0.001200 NO Predicted change in Energy=-2.887788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176657 1.220113 1.101495 2 6 0 0.411987 -0.000010 1.427394 3 6 0 -0.176735 -1.220093 1.101488 4 6 0 -0.176735 -1.220093 -1.101488 5 6 0 0.411987 -0.000010 -1.427394 6 6 0 -0.176657 1.220113 -1.101495 7 1 0 0.344719 2.147015 1.326524 8 1 0 1.487161 -0.000045 1.613398 9 1 0 1.487161 -0.000045 -1.613398 10 1 0 -1.260514 1.300406 -1.112304 11 1 0 0.344719 2.147015 -1.326524 12 1 0 -1.260514 1.300406 1.112304 13 1 0 0.344576 -2.147030 1.326523 14 1 0 -1.260597 -1.300314 1.112297 15 1 0 -1.260597 -1.300314 -1.112297 16 1 0 0.344576 -2.147030 -1.326523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393345 0.000000 3 C 2.440206 1.393346 0.000000 4 C 3.287513 2.868875 2.202977 0.000000 5 C 2.868881 2.854788 2.868875 1.393346 0.000000 6 C 2.202990 2.868881 3.287513 2.440206 1.393345 7 H 1.087023 2.150445 3.414670 4.183847 3.492607 8 H 2.125822 1.091145 2.125822 3.409938 3.225278 9 H 3.409944 3.225278 3.409938 2.125822 1.091145 10 H 2.466191 3.307326 3.525389 2.743648 2.141873 11 H 2.650709 3.492607 4.183847 3.414670 2.150445 12 H 1.086880 2.141873 2.743648 3.525389 3.307326 13 H 3.414670 2.150445 1.087023 2.650702 3.492607 14 H 2.743646 2.141871 1.086880 2.466179 3.307319 15 H 3.525386 3.307319 2.466179 1.086880 2.141871 16 H 4.183851 3.492607 2.650702 1.087023 2.150445 6 7 8 9 10 6 C 0.000000 7 H 2.650709 0.000000 8 H 3.409944 2.448946 0.000000 9 H 2.125822 3.815518 3.226796 0.000000 10 H 1.086880 3.039967 4.082932 3.080906 0.000000 11 H 1.087023 2.653048 3.815518 2.448946 1.827405 12 H 2.466191 1.827405 3.080906 4.082932 2.224608 13 H 4.183851 4.294045 2.448947 3.815518 4.517632 14 H 3.525386 3.808807 3.080905 4.082926 3.422366 15 H 2.743646 4.517628 4.082926 3.080905 2.600719 16 H 3.414670 5.047522 3.815518 2.448947 3.808807 11 12 13 14 15 11 H 0.000000 12 H 3.039967 0.000000 13 H 5.047522 3.808807 0.000000 14 H 4.517628 2.600719 1.827403 0.000000 15 H 3.808807 3.422366 3.039959 2.224594 0.000000 16 H 4.294045 4.517632 2.653047 3.039959 1.827403 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 -0.370784 -1.175797 1.101495 2 6 0 -0.370784 0.178899 1.427394 3 6 0 0.689608 1.021969 1.101488 4 6 0 0.689608 1.021969 -1.101488 5 6 0 -0.370784 0.178899 -1.427394 6 6 0 -0.370784 -1.175797 -1.101495 7 1 0 -1.243126 -1.784073 1.326524 8 1 0 -1.339137 0.646116 1.613398 9 1 0 -1.339137 0.646116 -1.613398 10 1 0 0.570515 -1.719072 -1.112304 11 1 0 -1.243126 -1.784073 -1.326524 12 1 0 0.570515 -1.719072 1.112304 13 1 0 0.622856 2.083346 1.326523 14 1 0 1.700657 0.623260 1.112297 15 1 0 1.700657 0.623260 -1.112297 16 1 0 0.622856 2.083346 -1.326523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423621 3.5747856 2.2834794 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 225.2320138107 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\dl2613\Year3 Phys labs\comp\boat_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974846 0.000000 0.000000 0.222880 Ang= 25.76 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) = -234.543078607 A.U. after 9 cycles NFock= 9 Conv=0.86D-09 -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 -0.000013845 0.000014404 -0.000067307 2 6 0.000044401 -0.000031042 0.000267339 3 6 0.000000694 -0.000012749 0.000074207 4 6 0.000000694 -0.000012749 -0.000074207 5 6 0.000044401 -0.000031042 -0.000267339 6 6 -0.000013845 0.000014404 0.000067307 7 1 -0.000020673 -0.000014783 0.000027303 8 1 -0.000009010 0.000017639 -0.000051610 9 1 -0.000009010 0.000017639 0.000051610 10 1 0.000004599 -0.000001156 -0.000026964 11 1 -0.000020673 -0.000014783 -0.000027303 12 1 0.000004599 -0.000001156 0.000026964 13 1 -0.000012791 0.000018334 0.000021191 14 1 0.000006626 0.000009353 -0.000023568 15 1 0.000006626 0.000009353 0.000023568 16 1 -0.000012791 0.000018334 -0.000021191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267339 RMS 0.000061859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171745 RMS 0.000034939 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 --- -0.03714 0.00248 0.00748 0.01015 0.01300 Eigenvalues --- 0.01475 0.02540 0.02667 0.03220 0.03332 Eigenvalues --- 0.03972 0.04143 0.04421 0.05092 0.05418 Eigenvalues --- 0.05517 0.05566 0.05662 0.05870 0.06183 Eigenvalues --- 0.06924 0.07246 0.08080 0.11013 0.11050 Eigenvalues --- 0.12233 0.13664 0.18602 0.37750 0.37876 Eigenvalues --- 0.38208 0.38332 0.38589 0.38814 0.38835 Eigenvalues --- 0.38880 0.38885 0.38902 0.40955 0.46162 Eigenvalues --- 0.46445 0.54720 Eigenvectors required to have negative eigenvalues: R7 R2 D18 D33 D34 1 -0.58188 0.55106 -0.12530 0.12530 0.12524 D21 D6 D41 D38 D5 1 -0.12524 -0.11838 0.11838 0.11411 -0.11411 RFO step: Lambda0=1.529380110D-07 Lambda=-1.17317440D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067677 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 9.96D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 0.00004 0.00000 -0.00012 -0.00012 2.63292 R2 4.16305 0.00010 0.00000 0.00404 0.00404 4.16709 R3 2.05418 -0.00002 0.00000 -0.00003 -0.00003 2.05414 R4 2.05391 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R5 2.63304 0.00001 0.00000 0.00027 0.00027 2.63331 R6 2.06196 -0.00002 0.00000 -0.00004 -0.00004 2.06192 R7 4.16302 0.00017 0.00000 0.00138 0.00138 4.16440 R8 2.05418 -0.00002 0.00000 -0.00004 -0.00004 2.05414 R9 2.05391 -0.00001 0.00000 -0.00001 -0.00001 2.05389 R10 2.63304 0.00001 0.00000 0.00027 0.00027 2.63331 R11 2.05391 -0.00001 0.00000 -0.00001 -0.00001 2.05389 R12 2.05418 -0.00002 0.00000 -0.00004 -0.00004 2.05414 R13 2.63304 0.00004 0.00000 -0.00012 -0.00012 2.63292 R14 2.06196 -0.00002 0.00000 -0.00004 -0.00004 2.06192 R15 2.05391 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R16 2.05418 -0.00002 0.00000 -0.00003 -0.00003 2.05414 A1 1.80688 0.00005 0.00000 -0.00008 -0.00008 1.80680 A2 2.08937 -0.00002 0.00000 0.00016 0.00016 2.08952 A3 2.07562 -0.00001 0.00000 0.00006 0.00006 2.07569 A4 1.77932 0.00001 0.00000 0.00010 0.00010 1.77942 A5 1.58074 -0.00001 0.00000 -0.00056 -0.00056 1.58018 A6 1.99682 0.00000 0.00000 0.00004 0.00004 1.99686 A7 2.13362 -0.00010 0.00000 -0.00041 -0.00041 2.13321 A8 2.04450 0.00003 0.00000 -0.00002 -0.00002 2.04448 A9 2.04450 0.00006 0.00000 0.00019 0.00019 2.04469 A10 1.80688 0.00004 0.00000 0.00041 0.00041 1.80729 A11 2.08937 -0.00001 0.00000 0.00008 0.00008 2.08945 A12 2.07562 0.00000 0.00000 -0.00028 -0.00028 2.07534 A13 1.77932 0.00001 0.00000 0.00034 0.00034 1.77967 A14 1.58074 -0.00004 0.00000 -0.00048 -0.00048 1.58026 A15 1.99681 0.00001 0.00000 0.00003 0.00003 1.99684 A16 1.80688 0.00004 0.00000 0.00041 0.00041 1.80729 A17 1.58074 -0.00004 0.00000 -0.00048 -0.00048 1.58026 A18 1.77932 0.00001 0.00000 0.00034 0.00034 1.77967 A19 2.07562 0.00000 0.00000 -0.00028 -0.00028 2.07534 A20 2.08937 -0.00001 0.00000 0.00008 0.00008 2.08945 A21 1.99681 0.00001 0.00000 0.00003 0.00003 1.99684 A22 2.13362 -0.00010 0.00000 -0.00041 -0.00041 2.13321 A23 2.04450 0.00006 0.00000 0.00019 0.00019 2.04469 A24 2.04450 0.00003 0.00000 -0.00002 -0.00002 2.04448 A25 1.80688 0.00005 0.00000 -0.00008 -0.00008 1.80680 A26 1.58074 -0.00001 0.00000 -0.00056 -0.00056 1.58018 A27 1.77932 0.00001 0.00000 0.00010 0.00010 1.77942 A28 2.07562 -0.00001 0.00000 0.00006 0.00006 2.07569 A29 2.08937 -0.00002 0.00000 0.00016 0.00016 2.08952 A30 1.99682 0.00000 0.00000 0.00004 0.00004 1.99686 D1 -1.11940 0.00003 0.00000 0.00024 0.00024 -1.11916 D2 1.64456 0.00000 0.00000 -0.00042 -0.00042 1.64414 D3 -3.08262 0.00000 0.00000 0.00009 0.00009 -3.08253 D4 -0.31866 -0.00004 0.00000 -0.00057 -0.00057 -0.31923 D5 0.59653 0.00005 0.00000 -0.00045 -0.00045 0.59608 D6 -2.92269 0.00001 0.00000 -0.00111 -0.00111 -2.92381 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09425 -0.00001 0.00000 -0.00010 -0.00010 2.09414 D9 -2.17970 -0.00001 0.00000 -0.00019 -0.00019 -2.17989 D10 2.17970 0.00001 0.00000 0.00019 0.00019 2.17989 D11 -2.00924 0.00000 0.00000 0.00008 0.00008 -2.00915 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09425 0.00001 0.00000 0.00010 0.00010 -2.09414 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00924 0.00000 0.00000 -0.00008 -0.00008 2.00915 D16 1.11940 -0.00004 0.00000 0.00000 0.00000 1.11940 D17 3.08264 0.00000 0.00000 0.00076 0.00076 3.08340 D18 -0.59653 -0.00002 0.00000 0.00042 0.00042 -0.59611 D19 -1.64456 0.00000 0.00000 0.00070 0.00070 -1.64386 D20 0.31867 0.00004 0.00000 0.00147 0.00147 0.32014 D21 2.92269 0.00003 0.00000 0.00112 0.00112 2.92381 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09425 0.00001 0.00000 0.00037 0.00037 -2.09388 D24 2.17971 0.00001 0.00000 0.00042 0.00042 2.18012 D25 -2.17971 -0.00001 0.00000 -0.00042 -0.00042 -2.18012 D26 2.00923 0.00000 0.00000 -0.00005 -0.00005 2.00919 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09425 -0.00001 0.00000 -0.00037 -0.00037 2.09388 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00923 0.00000 0.00000 0.00005 0.00005 -2.00919 D31 -1.11940 0.00004 0.00000 0.00000 0.00000 -1.11940 D32 1.64456 0.00000 0.00000 -0.00070 -0.00070 1.64386 D33 0.59653 0.00002 0.00000 -0.00042 -0.00042 0.59611 D34 -2.92269 -0.00003 0.00000 -0.00112 -0.00112 -2.92381 D35 -3.08264 0.00000 0.00000 -0.00076 -0.00076 -3.08340 D36 -0.31867 -0.00004 0.00000 -0.00147 -0.00147 -0.32014 D37 1.11940 -0.00003 0.00000 -0.00024 -0.00024 1.11916 D38 -0.59653 -0.00005 0.00000 0.00045 0.00045 -0.59608 D39 3.08262 0.00000 0.00000 -0.00009 -0.00009 3.08253 D40 -1.64456 0.00000 0.00000 0.00042 0.00042 -1.64414 D41 2.92269 -0.00001 0.00000 0.00111 0.00111 2.92381 D42 0.31866 0.00004 0.00000 0.00057 0.00057 0.31923 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002215 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-5.101184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176626 1.219962 1.102564 2 6 0 0.412233 -0.000017 1.428345 3 6 0 -0.176628 -1.220042 1.101853 4 6 0 -0.176628 -1.220042 -1.101853 5 6 0 0.412233 -0.000017 -1.428345 6 6 0 -0.176626 1.219962 -1.102564 7 1 0 0.344384 2.147026 1.327696 8 1 0 1.487460 0.000086 1.613908 9 1 0 1.487460 0.000086 -1.613908 10 1 0 -1.260503 1.299936 -1.112761 11 1 0 0.344384 2.147026 -1.327696 12 1 0 -1.260503 1.299936 1.112761 13 1 0 0.344147 -2.147168 1.327248 14 1 0 -1.260528 -1.299741 1.112143 15 1 0 -1.260528 -1.299741 -1.112143 16 1 0 0.344147 -2.147168 -1.327248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393283 0.000000 3 C 2.440004 1.393490 0.000000 4 C 3.288323 2.870038 2.203705 0.000000 5 C 2.870645 2.856690 2.870038 1.393490 0.000000 6 C 2.205127 2.870645 3.288323 2.440004 1.393283 7 H 1.087006 2.150471 3.414616 4.184651 3.494303 8 H 2.125736 1.091121 2.126053 3.410756 3.226673 9 H 3.411231 3.226673 3.410756 2.126053 1.091121 10 H 2.467559 3.308345 3.525562 2.743208 2.141849 11 H 2.652746 3.494303 4.184651 3.414616 2.150471 12 H 1.086871 2.141849 2.743208 3.525562 3.308345 13 H 3.414565 2.150608 1.087002 2.651660 3.494021 14 H 2.742961 2.141820 1.086874 2.466367 3.307792 15 H 3.525432 3.307792 2.466367 1.086874 2.141820 16 H 4.184825 3.494021 2.651660 1.087002 2.150608 6 7 8 9 10 6 C 0.000000 7 H 2.652746 0.000000 8 H 3.411231 2.449058 0.000000 9 H 2.125736 3.816936 3.227816 0.000000 10 H 1.086871 3.041226 4.083581 3.080918 0.000000 11 H 1.087006 2.655392 3.816936 2.449058 1.827408 12 H 2.467559 1.827408 3.080918 4.083581 2.225522 13 H 4.184825 4.294194 2.449498 3.816840 4.517862 14 H 3.525432 3.808202 3.081031 4.083178 3.421771 15 H 2.742961 4.517605 4.083178 3.081031 2.599677 16 H 3.414565 5.048646 3.816840 2.449498 3.808338 11 12 13 14 15 11 H 0.000000 12 H 3.041226 0.000000 13 H 5.048646 3.808338 0.000000 14 H 4.517605 2.599677 1.827399 0.000000 15 H 3.808202 3.421771 3.040352 2.224286 0.000000 16 H 4.294194 4.517862 2.654496 3.040352 1.827399 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 -1.219981 1.102564 2 6 0 -0.411849 -0.000002 1.428345 3 6 0 0.177011 1.220023 1.101853 4 6 0 0.177011 1.220023 -1.101853 5 6 0 -0.411849 -0.000002 -1.428345 6 6 0 0.177011 -1.219981 -1.102564 7 1 0 -0.343998 -2.147045 1.327696 8 1 0 -1.487076 -0.000107 1.613908 9 1 0 -1.487076 -0.000107 -1.613908 10 1 0 1.260888 -1.299954 -1.112761 11 1 0 -0.343998 -2.147045 -1.327696 12 1 0 1.260888 -1.299954 1.112761 13 1 0 -0.343765 2.147149 1.327248 14 1 0 1.260911 1.299723 1.112143 15 1 0 1.260911 1.299723 -1.112143 16 1 0 -0.343765 2.147149 -1.327248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428356 3.5707531 2.2820382 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 225.1903635366 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\dl2613\Year3 Phys labs\comp\boat_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974847 0.000000 0.000000 -0.222873 Ang= -25.76 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) = -234.543092628 A.U. after 7 cycles NFock= 7 Conv=0.89D-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 0.000027776 -0.000025509 0.000163714 2 6 -0.000061780 0.000037778 -0.000133742 3 6 0.000015930 0.000020955 0.000014380 4 6 0.000015930 0.000020955 -0.000014380 5 6 -0.000061780 0.000037778 0.000133742 6 6 0.000027776 -0.000025509 -0.000163714 7 1 0.000001351 -0.000009198 0.000001596 8 1 -0.000007758 -0.000016228 0.000047340 9 1 -0.000007758 -0.000016228 -0.000047340 10 1 0.000009733 -0.000003897 0.000011085 11 1 0.000001351 -0.000009198 -0.000001596 12 1 0.000009733 -0.000003897 -0.000011085 13 1 0.000002068 0.000006228 0.000004178 14 1 0.000012681 -0.000010130 0.000039882 15 1 0.000012681 -0.000010130 -0.000039882 16 1 0.000002068 0.000006228 -0.000004178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163714 RMS 0.000048758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102953 RMS 0.000021640 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 --- -0.04894 -0.00059 0.00248 0.00748 0.01300 Eigenvalues --- 0.02105 0.02540 0.02935 0.03275 0.03332 Eigenvalues --- 0.03972 0.04143 0.04421 0.05112 0.05295 Eigenvalues --- 0.05418 0.05566 0.05662 0.06166 0.06239 Eigenvalues --- 0.06474 0.07250 0.07829 0.11013 0.11050 Eigenvalues --- 0.12265 0.13664 0.19394 0.37750 0.37860 Eigenvalues --- 0.38208 0.38332 0.38589 0.38811 0.38814 Eigenvalues --- 0.38880 0.38885 0.38892 0.40955 0.46162 Eigenvalues --- 0.46445 0.54673 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D38 D41 1 -0.69923 0.39612 0.15694 -0.15694 -0.13958 D6 D17 D35 A5 A26 1 0.13958 -0.11823 0.11823 0.11600 0.11600 RFO step: Lambda0=2.206078812D-07 Lambda=-6.01488700D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.02542588 RMS(Int)= 0.00472965 Iteration 2 RMS(Cart)= 0.00661862 RMS(Int)= 0.00042064 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00042061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042061 ClnCor: largest displacement from symmetrization is 8.37D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63292 -0.00006 0.00000 -0.00164 -0.00163 2.63130 R2 4.16709 0.00010 0.00000 0.13957 0.13962 4.30670 R3 2.05414 -0.00001 0.00000 -0.00172 -0.00172 2.05243 R4 2.05389 -0.00001 0.00000 -0.00139 -0.00139 2.05249 R5 2.63331 -0.00004 0.00000 -0.01868 -0.01868 2.61463 R6 2.06192 0.00000 0.00000 0.00040 0.00040 2.06232 R7 4.16440 0.00002 0.00000 0.24370 0.24366 4.40806 R8 2.05414 0.00000 0.00000 -0.00169 -0.00169 2.05244 R9 2.05389 -0.00001 0.00000 -0.00178 -0.00178 2.05212 R10 2.63331 -0.00004 0.00000 -0.01868 -0.01868 2.61463 R11 2.05389 -0.00001 0.00000 -0.00178 -0.00178 2.05212 R12 2.05414 0.00000 0.00000 -0.00169 -0.00169 2.05244 R13 2.63292 -0.00006 0.00000 -0.00164 -0.00163 2.63130 R14 2.06192 0.00000 0.00000 0.00040 0.00040 2.06232 R15 2.05389 -0.00001 0.00000 -0.00139 -0.00139 2.05249 R16 2.05414 -0.00001 0.00000 -0.00172 -0.00172 2.05243 A1 1.80680 -0.00002 0.00000 -0.01853 -0.01813 1.78868 A2 2.08952 0.00000 0.00000 0.00587 0.00556 2.09509 A3 2.07569 0.00000 0.00000 0.00610 0.00559 2.08128 A4 1.77942 0.00002 0.00000 -0.00237 -0.00247 1.77695 A5 1.58018 0.00000 0.00000 -0.02104 -0.02116 1.55902 A6 1.99686 0.00000 0.00000 0.00979 0.00957 2.00643 A7 2.13321 0.00006 0.00000 0.02384 0.02332 2.15653 A8 2.04448 -0.00001 0.00000 0.00021 -0.00045 2.04403 A9 2.04469 -0.00004 0.00000 -0.00315 -0.00388 2.04081 A10 1.80729 -0.00001 0.00000 -0.03731 -0.03702 1.77027 A11 2.08945 -0.00001 0.00000 0.01322 0.01229 2.10173 A12 2.07534 0.00000 0.00000 0.01590 0.01415 2.08949 A13 1.77967 0.00001 0.00000 -0.00474 -0.00465 1.77501 A14 1.58026 0.00002 0.00000 -0.03725 -0.03699 1.54327 A15 1.99684 0.00000 0.00000 0.01200 0.01108 2.00793 A16 1.80729 -0.00001 0.00000 -0.03731 -0.03702 1.77027 A17 1.58026 0.00002 0.00000 -0.03725 -0.03699 1.54327 A18 1.77967 0.00001 0.00000 -0.00474 -0.00465 1.77501 A19 2.07534 0.00000 0.00000 0.01590 0.01415 2.08949 A20 2.08945 -0.00001 0.00000 0.01322 0.01229 2.10173 A21 1.99684 0.00000 0.00000 0.01200 0.01108 2.00793 A22 2.13321 0.00006 0.00000 0.02384 0.02332 2.15653 A23 2.04469 -0.00004 0.00000 -0.00315 -0.00388 2.04081 A24 2.04448 -0.00001 0.00000 0.00021 -0.00045 2.04403 A25 1.80680 -0.00002 0.00000 -0.01853 -0.01813 1.78868 A26 1.58018 0.00000 0.00000 -0.02104 -0.02116 1.55902 A27 1.77942 0.00002 0.00000 -0.00237 -0.00247 1.77695 A28 2.07569 0.00000 0.00000 0.00610 0.00559 2.08128 A29 2.08952 0.00000 0.00000 0.00587 0.00556 2.09509 A30 1.99686 0.00000 0.00000 0.00979 0.00957 2.00643 D1 -1.11916 0.00000 0.00000 -0.05049 -0.05055 -1.16970 D2 1.64414 0.00002 0.00000 0.01098 0.01110 1.65524 D3 -3.08253 0.00000 0.00000 -0.03714 -0.03720 -3.11974 D4 -0.31923 0.00001 0.00000 0.02434 0.02444 -0.29479 D5 0.59608 -0.00002 0.00000 -0.08450 -0.08461 0.51147 D6 -2.92381 0.00000 0.00000 -0.02303 -0.02296 -2.94677 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09414 0.00000 0.00000 -0.00239 -0.00222 2.09192 D9 -2.17989 0.00000 0.00000 0.00240 0.00245 -2.17744 D10 2.17989 0.00000 0.00000 -0.00240 -0.00245 2.17744 D11 -2.00915 0.00000 0.00000 -0.00479 -0.00467 -2.01383 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09414 0.00000 0.00000 0.00239 0.00222 -2.09192 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00915 0.00000 0.00000 0.00479 0.00467 2.01383 D16 1.11940 0.00001 0.00000 0.04117 0.04123 1.16063 D17 3.08340 0.00001 0.00000 0.01502 0.01483 3.09823 D18 -0.59611 -0.00001 0.00000 0.10238 0.10278 -0.49334 D19 -1.64386 -0.00002 0.00000 -0.02100 -0.02100 -1.66485 D20 0.32014 -0.00001 0.00000 -0.04714 -0.04739 0.27275 D21 2.92381 -0.00004 0.00000 0.04022 0.04055 2.96437 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09388 0.00000 0.00000 -0.00036 -0.00098 -2.09486 D24 2.18012 -0.00001 0.00000 -0.00329 -0.00353 2.17659 D25 -2.18012 0.00001 0.00000 0.00329 0.00353 -2.17659 D26 2.00919 0.00000 0.00000 0.00293 0.00255 2.01174 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09388 0.00000 0.00000 0.00037 0.00098 2.09486 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00919 0.00000 0.00000 -0.00293 -0.00255 -2.01174 D31 -1.11940 -0.00001 0.00000 -0.04117 -0.04123 -1.16063 D32 1.64386 0.00002 0.00000 0.02100 0.02100 1.66485 D33 0.59611 0.00001 0.00000 -0.10238 -0.10278 0.49334 D34 -2.92381 0.00004 0.00000 -0.04022 -0.04055 -2.96437 D35 -3.08340 -0.00001 0.00000 -0.01502 -0.01483 -3.09823 D36 -0.32014 0.00001 0.00000 0.04714 0.04739 -0.27275 D37 1.11916 0.00000 0.00000 0.05049 0.05055 1.16970 D38 -0.59608 0.00002 0.00000 0.08450 0.08461 -0.51147 D39 3.08253 0.00000 0.00000 0.03714 0.03720 3.11974 D40 -1.64414 -0.00002 0.00000 -0.01098 -0.01110 -1.65524 D41 2.92381 0.00000 0.00000 0.02303 0.02296 2.94677 D42 0.31923 -0.00001 0.00000 -0.02434 -0.02444 0.29479 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.121830 0.001800 NO RMS Displacement 0.030403 0.001200 NO Predicted change in Energy=-6.971003D-05 Optimization stopped. -- Wrong number of Negative eigenvalues: Desired= 1 Actual= 2 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3924 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.279 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0861 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3836 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,4) 2.3326 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0861 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0859 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3836 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0859 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0861 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3924 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0913 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0861 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.4836 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0396 -DE/DX = 0.0 ! ! A3 A(2,1,12) 119.2484 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.8119 -DE/DX = 0.0 ! ! A5 A(6,1,12) 89.3252 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.9599 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.5601 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.1142 -DE/DX = 0.0 ! ! A9 A(3,2,8) 116.9298 -DE/DX = 0.0 ! ! A10 A(2,3,4) 101.4291 -DE/DX = 0.0 ! ! A11 A(2,3,13) 120.4204 -DE/DX = 0.0 ! ! A12 A(2,3,14) 119.719 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.7007 -DE/DX = 0.0 ! ! A14 A(4,3,14) 88.423 -DE/DX = 0.0 ! ! A15 A(13,3,14) 115.0458 -DE/DX = 0.0 ! ! A16 A(3,4,5) 101.4291 -DE/DX = 0.0 ! ! A17 A(3,4,15) 88.423 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.7007 -DE/DX = 0.0 ! ! A19 A(5,4,15) 119.719 -DE/DX = 0.0 ! ! A20 A(5,4,16) 120.4204 -DE/DX = 0.0 ! ! A21 A(15,4,16) 115.0458 -DE/DX = 0.0 ! ! A22 A(4,5,6) 123.5601 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 116.9298 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1142 -DE/DX = 0.0 ! ! A25 A(1,6,5) 102.4836 -DE/DX = 0.0 ! ! A26 A(1,6,10) 89.3252 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.8119 -DE/DX = 0.0 ! ! A28 A(5,6,10) 119.2484 -DE/DX = 0.0 ! ! A29 A(5,6,11) 120.0396 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.9599 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -67.0191 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 94.8383 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.7478 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -16.8904 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 29.3051 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -168.8375 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 119.8582 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.758 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.758 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.3838 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -119.8582 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.3838 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 66.4991 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 177.5157 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -28.266 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -95.389 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 15.6275 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 169.8458 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -120.0266 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.7095 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.7095 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.2639 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 120.0266 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.2639 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -66.4991 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 95.389 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 28.266 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -169.8458 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -177.5157 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -15.6275 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 67.0191 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -29.3051 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 178.7478 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -94.8383 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 168.8375 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 16.8904 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176626 1.219962 1.102564 2 6 0 0.412233 -0.000017 1.428345 3 6 0 -0.176628 -1.220042 1.101853 4 6 0 -0.176628 -1.220042 -1.101853 5 6 0 0.412233 -0.000017 -1.428345 6 6 0 -0.176626 1.219962 -1.102564 7 1 0 0.344384 2.147026 1.327696 8 1 0 1.487460 0.000086 1.613908 9 1 0 1.487460 0.000086 -1.613908 10 1 0 -1.260503 1.299936 -1.112761 11 1 0 0.344384 2.147026 -1.327696 12 1 0 -1.260503 1.299936 1.112761 13 1 0 0.344147 -2.147168 1.327248 14 1 0 -1.260528 -1.299741 1.112143 15 1 0 -1.260528 -1.299741 -1.112143 16 1 0 0.344147 -2.147168 -1.327248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393283 0.000000 3 C 2.440004 1.393490 0.000000 4 C 3.288323 2.870038 2.203705 0.000000 5 C 2.870645 2.856690 2.870038 1.393490 0.000000 6 C 2.205127 2.870645 3.288323 2.440004 1.393283 7 H 1.087006 2.150471 3.414616 4.184651 3.494303 8 H 2.125736 1.091121 2.126053 3.410756 3.226673 9 H 3.411231 3.226673 3.410756 2.126053 1.091121 10 H 2.467559 3.308345 3.525562 2.743208 2.141849 11 H 2.652746 3.494303 4.184651 3.414616 2.150471 12 H 1.086871 2.141849 2.743208 3.525562 3.308345 13 H 3.414565 2.150608 1.087002 2.651660 3.494021 14 H 2.742961 2.141820 1.086874 2.466367 3.307792 15 H 3.525432 3.307792 2.466367 1.086874 2.141820 16 H 4.184825 3.494021 2.651660 1.087002 2.150608 6 7 8 9 10 6 C 0.000000 7 H 2.652746 0.000000 8 H 3.411231 2.449058 0.000000 9 H 2.125736 3.816936 3.227816 0.000000 10 H 1.086871 3.041226 4.083581 3.080918 0.000000 11 H 1.087006 2.655392 3.816936 2.449058 1.827408 12 H 2.467559 1.827408 3.080918 4.083581 2.225522 13 H 4.184825 4.294194 2.449498 3.816840 4.517862 14 H 3.525432 3.808202 3.081031 4.083178 3.421771 15 H 2.742961 4.517605 4.083178 3.081031 2.599677 16 H 3.414565 5.048646 3.816840 2.449498 3.808338 11 12 13 14 15 11 H 0.000000 12 H 3.041226 0.000000 13 H 5.048646 3.808338 0.000000 14 H 4.517605 2.599677 1.827399 0.000000 15 H 3.808202 3.421771 3.040352 2.224286 0.000000 16 H 4.294194 4.517862 2.654496 3.040352 1.827399 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 -1.219981 1.102564 2 6 0 -0.411849 -0.000002 1.428345 3 6 0 0.177011 1.220023 1.101853 4 6 0 0.177011 1.220023 -1.101853 5 6 0 -0.411849 -0.000002 -1.428345 6 6 0 0.177011 -1.219981 -1.102564 7 1 0 -0.343998 -2.147045 1.327696 8 1 0 -1.487076 -0.000107 1.613908 9 1 0 -1.487076 -0.000107 -1.613908 10 1 0 1.260888 -1.299954 -1.112761 11 1 0 -0.343998 -2.147045 -1.327696 12 1 0 1.260888 -1.299954 1.112761 13 1 0 -0.343765 2.147149 1.327248 14 1 0 1.260911 1.299723 1.112143 15 1 0 1.260911 1.299723 -1.112143 16 1 0 -0.343765 2.147149 -1.327248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428356 3.5707531 2.2820382 ********************************************************************** 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 -- -10.18447 -10.18447 -10.18442 -10.18442 -10.17263 Alpha occ. eigenvalues -- -10.17260 -0.79556 -0.75751 -0.68447 -0.63879 Alpha occ. eigenvalues -- -0.56268 -0.52541 -0.47619 -0.44907 -0.43520 Alpha occ. eigenvalues -- -0.39872 -0.37906 -0.36763 -0.35424 -0.34046 Alpha occ. eigenvalues -- -0.33394 -0.22893 -0.21260 Alpha virt. eigenvalues -- 0.00152 0.00882 0.09660 0.11576 0.12927 Alpha virt. eigenvalues -- 0.13506 0.14043 0.17724 0.18731 0.19107 Alpha virt. eigenvalues -- 0.19585 0.23228 0.23474 0.26860 0.32824 Alpha virt. eigenvalues -- 0.36273 0.40843 0.48514 0.49969 0.54644 Alpha virt. eigenvalues -- 0.55122 0.55859 0.58260 0.60953 0.62018 Alpha virt. eigenvalues -- 0.64523 0.64794 0.67160 0.70507 0.72842 Alpha virt. eigenvalues -- 0.78174 0.79557 0.83960 0.85395 0.87099 Alpha virt. eigenvalues -- 0.87693 0.88161 0.89948 0.91142 0.92626 Alpha virt. eigenvalues -- 0.94167 0.95475 0.98039 1.01332 1.09399 Alpha virt. eigenvalues -- 1.13679 1.21482 1.21888 1.27703 1.42540 Alpha virt. eigenvalues -- 1.53000 1.53184 1.53283 1.60769 1.64562 Alpha virt. eigenvalues -- 1.73583 1.78116 1.81275 1.86657 1.89452 Alpha virt. eigenvalues -- 1.96344 2.01977 2.05508 2.05733 2.06548 Alpha virt. eigenvalues -- 2.07155 2.13774 2.17918 2.25923 2.25937 Alpha virt. eigenvalues -- 2.30171 2.31311 2.35427 2.50865 2.51868 Alpha virt. eigenvalues -- 2.56683 2.58145 2.76016 2.81144 2.85019 Alpha virt. eigenvalues -- 2.89274 4.11760 4.27100 4.29080 4.38733 Alpha virt. eigenvalues -- 4.42739 4.53547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092720 0.566656 -0.042835 -0.021258 -0.023399 0.107652 2 C 0.566656 4.724532 0.566225 -0.023455 -0.041714 -0.023399 3 C -0.042835 0.566225 5.092847 0.108176 -0.023455 -0.021258 4 C -0.021258 -0.023455 0.108176 5.092847 0.566225 -0.042835 5 C -0.023399 -0.041714 -0.023455 0.566225 4.724532 0.566656 6 C 0.107652 -0.023399 -0.021258 -0.042835 0.566656 5.092720 7 H 0.364829 -0.025879 0.005214 0.000208 0.000376 -0.007211 8 H -0.054225 0.377138 -0.054229 0.000338 -0.001136 0.000339 9 H 0.000339 -0.001136 0.000338 -0.054229 0.377138 -0.054225 10 H -0.013154 -0.001344 0.001185 -0.008932 -0.035408 0.370487 11 H -0.007211 0.000376 0.000208 0.005214 -0.025879 0.364829 12 H 0.370487 -0.035408 -0.008932 0.001185 -0.001344 -0.013154 13 H 0.005214 -0.025881 0.364826 -0.007263 0.000377 0.000208 14 H -0.008927 -0.035404 0.370474 -0.013223 -0.001342 0.001189 15 H 0.001189 -0.001342 -0.013223 0.370474 -0.035404 -0.008927 16 H 0.000208 0.000377 -0.007263 0.364826 -0.025881 0.005214 7 8 9 10 11 12 1 C 0.364829 -0.054225 0.000339 -0.013154 -0.007211 0.370487 2 C -0.025879 0.377138 -0.001136 -0.001344 0.000376 -0.035408 3 C 0.005214 -0.054229 0.000338 0.001185 0.000208 -0.008932 4 C 0.000208 0.000338 -0.054229 -0.008932 0.005214 0.001185 5 C 0.000376 -0.001136 0.377138 -0.035408 -0.025879 -0.001344 6 C -0.007211 0.000339 -0.054225 0.370487 0.364829 -0.013154 7 H 0.567574 -0.007039 0.000054 0.000865 -0.001481 -0.041538 8 H -0.007039 0.617601 -0.000316 -0.000052 0.000054 0.005750 9 H 0.000054 -0.000316 0.617601 0.005750 -0.007039 -0.000052 10 H 0.000865 -0.000052 0.005750 0.575653 -0.041538 -0.003881 11 H -0.001481 0.000054 -0.007039 -0.041538 0.567574 0.000865 12 H -0.041538 0.005750 -0.000052 -0.003881 0.000865 0.575653 13 H -0.000209 -0.007026 0.000055 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005748 -0.000052 -0.000175 -0.000008 0.005001 15 H -0.000008 -0.000052 0.005748 0.005001 -0.000054 -0.000175 16 H -0.000002 0.000055 -0.007026 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005214 -0.008927 0.001189 0.000208 2 C -0.025881 -0.035404 -0.001342 0.000377 3 C 0.364826 0.370474 -0.013223 -0.007263 4 C -0.007263 -0.013223 0.370474 0.364826 5 C 0.000377 -0.001342 -0.035404 -0.025881 6 C 0.000208 0.001189 -0.008927 0.005214 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007026 0.005748 -0.000052 0.000055 9 H 0.000055 -0.000052 0.005748 -0.007026 10 H -0.000008 -0.000175 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.005001 -0.000175 -0.000008 13 H 0.567561 -0.041511 0.000871 -0.001488 14 H -0.041511 0.575679 -0.003902 0.000871 15 H 0.000871 -0.003902 0.575679 -0.041511 16 H -0.001488 0.000871 -0.041511 0.567561 Mulliken charges: 1 1 C -0.338283 2 C -0.020342 3 C -0.338298 4 C -0.338298 5 C -0.020342 6 C -0.338283 7 H 0.144299 8 H 0.117052 9 H 0.117052 10 H 0.145604 11 H 0.144299 12 H 0.145604 13 H 0.144330 14 H 0.145638 15 H 0.145638 16 H 0.144330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048380 2 C 0.096710 3 C -0.048331 4 C -0.048331 5 C 0.096710 6 C -0.048380 Electronic spatial extent (au): = 605.2114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0621 Y= 0.0006 Z= 0.0000 Tot= 0.0621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6126 YY= -35.5686 ZZ= -42.4942 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2792 YY= 2.3232 ZZ= -4.6024 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2128 YYY= -0.0004 ZZZ= 0.0000 XYY= -1.5441 XXY= -0.0017 XXZ= 0.0000 XZZ= -2.5177 YZZ= 0.0016 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8368 YYYY= -319.0681 ZZZZ= -435.7323 XXXY= -0.0022 XXXZ= 0.0000 YYYX= -0.0039 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2663 XXZZ= -78.9617 YYZZ= -119.4168 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0020 N-N= 2.251903635366D+02 E-N=-9.925280843403D+02 KE= 2.321694852433D+02 Symmetry A' KE= 1.160480879525D+02 Symmetry A" KE= 1.161213972908D+02 COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Thu Oct 29 15:41:21 2015. Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1