Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1304. 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 27-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_Act_Energy _Calc.chk Default route: MaxDisk=10GB -------------------------- # opt freq rb3lyp/6-31g(d) -------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- Boat_Act_Energy_Calc -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.37161 1.16148 1.07015 C -0.37161 -0.18247 1.38973 C 0.69187 -1.0042 1.07011 C 0.69187 -1.0042 -1.07011 C -0.37161 -0.18247 -1.38973 C -0.37161 1.16148 -1.07015 H -1.24152 1.75656 1.27619 H -1.32458 -0.65046 1.56707 H -1.32458 -0.65046 -1.56707 H 0.55724 1.70052 -1.09614 H -1.24152 1.75656 -1.27619 H 0.55724 1.70052 1.09614 H 0.63058 -2.05647 1.27576 H 1.68642 -0.59901 1.09614 H 1.68642 -0.59901 -1.09614 H 0.63058 -2.05647 -1.27576 Add virtual bond connecting atoms C4 and C3 Dist= 4.04D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.04D+00. Add virtual bond connecting atoms H10 and H12 Dist= 4.14D+00. Add virtual bond connecting atoms H15 and H14 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 estimate D2E/DX2 ! ! R2 R(1,6) 2.1403 estimate D2E/DX2 ! ! R3 R(1,7) 1.0739 estimate D2E/DX2 ! ! R4 R(1,12) 1.0742 estimate D2E/DX2 ! ! R5 R(2,3) 1.3814 estimate D2E/DX2 ! ! R6 R(2,8) 1.0764 estimate D2E/DX2 ! ! R7 R(3,4) 2.1402 estimate D2E/DX2 ! ! R8 R(3,13) 1.0739 estimate D2E/DX2 ! ! R9 R(3,14) 1.0742 estimate D2E/DX2 ! ! R10 R(4,5) 1.3814 estimate D2E/DX2 ! ! R11 R(4,15) 1.0742 estimate D2E/DX2 ! ! R12 R(4,16) 1.0739 estimate D2E/DX2 ! ! R13 R(5,6) 1.3814 estimate D2E/DX2 ! ! R14 R(5,9) 1.0764 estimate D2E/DX2 ! ! R15 R(6,10) 1.0742 estimate D2E/DX2 ! ! R16 R(6,11) 1.0739 estimate D2E/DX2 ! ! R17 R(10,12) 2.1923 estimate D2E/DX2 ! ! R18 R(14,15) 2.1923 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3759 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6498 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.8539 estimate D2E/DX2 ! ! A4 A(6,1,7) 101.0614 estimate D2E/DX2 ! ! A5 A(6,1,12) 91.3863 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.6899 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6799 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.4578 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.4557 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.3776 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.6432 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.8651 estimate D2E/DX2 ! ! A13 A(4,3,13) 101.0401 estimate D2E/DX2 ! ! A14 A(4,3,14) 91.3889 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.6945 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.3776 estimate D2E/DX2 ! ! A17 A(3,4,15) 91.3889 estimate D2E/DX2 ! ! A18 A(3,4,16) 101.0401 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.8651 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.6432 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.6945 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.6799 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4557 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.4578 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.3759 estimate D2E/DX2 ! ! A26 A(1,6,10) 91.3863 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.0614 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.8539 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.6498 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.6899 estimate D2E/DX2 ! ! A31 A(6,10,12) 88.6137 estimate D2E/DX2 ! ! A32 A(1,12,10) 88.6137 estimate D2E/DX2 ! ! A33 A(3,14,15) 88.6111 estimate D2E/DX2 ! ! A34 A(4,15,14) 88.6111 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.7729 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -93.858 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 176.0131 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 17.3822 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -34.3997 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 166.9694 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -120.128 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 124.3747 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -124.3747 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 115.4973 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 120.128 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -115.4973 estimate D2E/DX2 ! ! D16 D(2,1,12,10) 106.1135 estimate D2E/DX2 ! ! D17 D(6,1,12,10) 0.0 estimate D2E/DX2 ! ! D18 D(7,1,12,10) -102.8472 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -64.7738 estimate D2E/DX2 ! ! D20 D(1,2,3,13) -175.9856 estimate D2E/DX2 ! ! D21 D(1,2,3,14) 34.4067 estimate D2E/DX2 ! ! D22 D(8,2,3,4) 93.8575 estimate D2E/DX2 ! ! D23 D(8,2,3,13) -17.3542 estimate D2E/DX2 ! ! D24 D(8,2,3,14) -166.962 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D26 D(2,3,4,15) 120.1407 estimate D2E/DX2 ! ! D27 D(2,3,4,16) -124.3592 estimate D2E/DX2 ! ! D28 D(13,3,4,5) 124.3592 estimate D2E/DX2 ! ! D29 D(13,3,4,15) -115.5001 estimate D2E/DX2 ! ! D30 D(13,3,4,16) 0.0 estimate D2E/DX2 ! ! D31 D(14,3,4,5) -120.1407 estimate D2E/DX2 ! ! D32 D(14,3,4,15) 0.0 estimate D2E/DX2 ! ! D33 D(14,3,4,16) 115.5001 estimate D2E/DX2 ! ! D34 D(2,3,14,15) -106.1191 estimate D2E/DX2 ! ! D35 D(4,3,14,15) 0.0 estimate D2E/DX2 ! ! D36 D(13,3,14,15) 102.8255 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 64.7738 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -93.8575 estimate D2E/DX2 ! ! D39 D(15,4,5,6) -34.4067 estimate D2E/DX2 ! ! D40 D(15,4,5,9) 166.962 estimate D2E/DX2 ! ! D41 D(16,4,5,6) 175.9856 estimate D2E/DX2 ! ! D42 D(16,4,5,9) 17.3542 estimate D2E/DX2 ! ! D43 D(3,4,15,14) 0.0 estimate D2E/DX2 ! ! D44 D(5,4,15,14) 106.1191 estimate D2E/DX2 ! ! D45 D(16,4,15,14) -102.8255 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -64.7729 estimate D2E/DX2 ! ! D47 D(4,5,6,10) 34.3997 estimate D2E/DX2 ! ! D48 D(4,5,6,11) -176.0131 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 93.858 estimate D2E/DX2 ! ! D50 D(9,5,6,10) -166.9694 estimate D2E/DX2 ! ! D51 D(9,5,6,11) -17.3822 estimate D2E/DX2 ! ! D52 D(1,6,10,12) 0.0 estimate D2E/DX2 ! ! D53 D(5,6,10,12) -106.1135 estimate D2E/DX2 ! ! D54 D(11,6,10,12) 102.8472 estimate D2E/DX2 ! ! D55 D(6,10,12,1) 0.0 estimate D2E/DX2 ! ! D56 D(3,14,15,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371612 1.161480 1.070150 2 6 0 -0.371612 -0.182471 1.389727 3 6 0 0.691869 -1.004201 1.070105 4 6 0 0.691869 -1.004201 -1.070105 5 6 0 -0.371612 -0.182471 -1.389727 6 6 0 -0.371612 1.161480 -1.070150 7 1 0 -1.241524 1.756557 1.276194 8 1 0 -1.324575 -0.650455 1.567065 9 1 0 -1.324575 -0.650455 -1.567065 10 1 0 0.557235 1.700520 -1.096139 11 1 0 -1.241524 1.756557 -1.276194 12 1 0 0.557235 1.700520 1.096139 13 1 0 0.630581 -2.056467 1.275757 14 1 0 1.686417 -0.599007 1.096143 15 1 0 1.686417 -0.599007 -1.096143 16 1 0 0.630581 -2.056467 -1.275757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381425 0.000000 3 C 2.412709 1.381445 0.000000 4 C 3.225191 2.803035 2.140210 0.000000 5 C 2.803070 2.779454 2.803035 1.381445 0.000000 6 C 2.140300 2.803070 3.225191 2.412709 1.381425 7 H 1.073926 2.128254 3.376724 4.106691 3.409356 8 H 2.106697 1.076381 2.106692 3.338540 3.141618 9 H 3.338585 3.141618 3.338540 2.106692 1.076381 10 H 2.417877 3.253912 3.467889 2.708195 2.120049 11 H 2.572196 3.409356 4.106691 3.376724 2.128254 12 H 1.074242 2.120049 2.708195 3.467889 3.253912 13 H 3.376662 2.128201 1.073924 2.571787 3.408967 14 H 2.708408 2.120183 1.074237 2.417838 3.254003 15 H 3.468086 3.254003 2.417838 1.074237 2.120183 16 H 4.106440 3.408967 2.571787 1.073924 2.128201 6 7 8 9 10 6 C 0.000000 7 H 2.572196 0.000000 8 H 3.338585 2.425945 0.000000 9 H 2.106697 3.726221 3.134130 0.000000 10 H 1.074242 2.977690 4.020068 3.047961 0.000000 11 H 1.073926 2.552388 3.726221 2.425945 1.808617 12 H 2.417877 1.808617 3.047961 4.020068 2.192278 13 H 4.106440 4.247815 2.425771 3.725740 4.443672 14 H 3.468086 3.762172 3.048030 4.020124 3.371791 15 H 2.708408 4.444041 4.020124 3.048030 2.561811 16 H 3.376662 4.955440 3.725740 2.425771 3.761993 11 12 13 14 15 11 H 0.000000 12 H 2.977690 0.000000 13 H 4.955440 3.761993 0.000000 14 H 4.444041 2.561811 1.808657 0.000000 15 H 3.762172 3.371791 2.977396 2.192286 0.000000 16 H 4.247815 4.443672 2.551514 2.977396 1.808657 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 -0.371612 1.161480 1.070150 2 6 0 -0.371612 -0.182471 1.389727 3 6 0 0.691869 -1.004201 1.070105 4 6 0 0.691869 -1.004201 -1.070105 5 6 0 -0.371612 -0.182471 -1.389727 6 6 0 -0.371612 1.161480 -1.070150 7 1 0 -1.241524 1.756557 1.276194 8 1 0 -1.324575 -0.650455 1.567065 9 1 0 -1.324575 -0.650455 -1.567065 10 1 0 0.557235 1.700520 -1.096139 11 1 0 -1.241524 1.756557 -1.276194 12 1 0 0.557235 1.700520 1.096139 13 1 0 0.630581 -2.056467 1.275757 14 1 0 1.686417 -0.599007 1.096143 15 1 0 1.686417 -0.599007 -1.096143 16 1 0 0.630581 -2.056467 -1.275757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349479 3.7584414 2.3801496 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 228.8295581959 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) = -234.540464578 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0087 ********************************************************************** 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 -10.17903 -10.17903 -10.16594 Alpha occ. eigenvalues -- -10.16592 -0.80358 -0.75960 -0.69097 -0.63894 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48258 -0.45116 -0.43956 Alpha occ. eigenvalues -- -0.39945 -0.38163 -0.37376 -0.35303 -0.34427 Alpha occ. eigenvalues -- -0.33463 -0.23456 -0.20694 Alpha virt. eigenvalues -- 0.00100 0.02215 0.09750 0.11803 0.13195 Alpha virt. eigenvalues -- 0.14516 0.14695 0.17900 0.18951 0.19803 Alpha virt. eigenvalues -- 0.20298 0.23939 0.24201 0.26939 0.33067 Alpha virt. eigenvalues -- 0.36952 0.41461 0.48178 0.50551 0.54226 Alpha virt. eigenvalues -- 0.55707 0.55979 0.57930 0.61232 0.62065 Alpha virt. eigenvalues -- 0.64043 0.64993 0.67848 0.72210 0.74152 Alpha virt. eigenvalues -- 0.78743 0.80567 0.84666 0.86292 0.88313 Alpha virt. eigenvalues -- 0.88544 0.89231 0.90483 0.91759 0.93642 Alpha virt. eigenvalues -- 0.95246 0.96988 0.99365 1.02561 1.13147 Alpha virt. eigenvalues -- 1.15342 1.22143 1.24571 1.29286 1.42462 Alpha virt. eigenvalues -- 1.52174 1.55513 1.56355 1.63377 1.66388 Alpha virt. eigenvalues -- 1.73482 1.77628 1.82339 1.86827 1.91867 Alpha virt. eigenvalues -- 1.97187 2.03263 2.05906 2.07526 2.10044 Alpha virt. eigenvalues -- 2.10195 2.17876 2.19789 2.27057 2.27201 Alpha virt. eigenvalues -- 2.32436 2.33687 2.38869 2.52128 2.53135 Alpha virt. eigenvalues -- 2.59518 2.61001 2.77423 2.82977 2.87298 Alpha virt. eigenvalues -- 2.92571 4.14231 4.27746 4.31846 4.40360 Alpha virt. eigenvalues -- 4.43180 4.54729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096525 0.575952 -0.041910 -0.025131 -0.029061 0.108736 2 C 0.575952 4.717849 0.575896 -0.029064 -0.050056 -0.029061 3 C -0.041910 0.575896 5.096562 0.108807 -0.029064 -0.025131 4 C -0.025131 -0.029064 0.108807 5.096562 0.575896 -0.041910 5 C -0.029061 -0.050056 -0.029064 0.575896 4.717849 0.575952 6 C 0.108736 -0.029061 -0.025131 -0.041910 0.575952 5.096525 7 H 0.366577 -0.025942 0.005720 0.000257 0.000407 -0.008862 8 H -0.056216 0.380607 -0.056210 0.000437 -0.001401 0.000435 9 H 0.000435 -0.001401 0.000437 -0.056210 0.380607 -0.056216 10 H -0.014675 -0.001679 0.001410 -0.009743 -0.035283 0.372689 11 H -0.008862 0.000407 0.000257 0.005720 -0.025942 0.366577 12 H 0.372689 -0.035283 -0.009743 0.001410 -0.001679 -0.014675 13 H 0.005720 -0.025943 0.366584 -0.008864 0.000407 0.000257 14 H -0.009743 -0.035267 0.372688 -0.014681 -0.001677 0.001409 15 H 0.001409 -0.001677 -0.014681 0.372688 -0.035267 -0.009743 16 H 0.000257 0.000407 -0.008864 0.366584 -0.025943 0.005720 7 8 9 10 11 12 1 C 0.366577 -0.056216 0.000435 -0.014675 -0.008862 0.372689 2 C -0.025942 0.380607 -0.001401 -0.001679 0.000407 -0.035283 3 C 0.005720 -0.056210 0.000437 0.001410 0.000257 -0.009743 4 C 0.000257 0.000437 -0.056210 -0.009743 0.005720 0.001410 5 C 0.000407 -0.001401 0.380607 -0.035283 -0.025942 -0.001679 6 C -0.008862 0.000435 -0.056216 0.372689 0.366577 -0.014675 7 H 0.567302 -0.007521 0.000077 0.001113 -0.002162 -0.042044 8 H -0.007521 0.619686 -0.000457 -0.000072 0.000077 0.006186 9 H 0.000077 -0.000457 0.619686 0.006186 -0.007521 -0.000072 10 H 0.001113 -0.000072 0.006186 0.574882 -0.042044 -0.005131 11 H -0.002162 0.000077 -0.007521 -0.042044 0.567302 0.001113 12 H -0.042044 0.006186 -0.000072 -0.005131 0.001113 0.574882 13 H -0.000240 -0.007525 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000054 0.006184 -0.000072 -0.000226 -0.000011 0.005328 15 H -0.000011 -0.000072 0.006184 0.005328 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007525 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005720 -0.009743 0.001409 0.000257 2 C -0.025943 -0.035267 -0.001677 0.000407 3 C 0.366584 0.372688 -0.014681 -0.008864 4 C -0.008864 -0.014681 0.372688 0.366584 5 C 0.000407 -0.001677 -0.035267 -0.025943 6 C 0.000257 0.001409 -0.009743 0.005720 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007525 0.006184 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006184 -0.007525 10 H -0.000011 -0.000226 0.005328 -0.000053 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000053 0.005328 -0.000226 -0.000011 13 H 0.567291 -0.042040 0.001114 -0.002168 14 H -0.042040 0.574852 -0.005133 0.001114 15 H 0.001114 -0.005133 0.574852 -0.042040 16 H -0.002168 0.001114 -0.042040 0.567291 Mulliken charges: 1 1 C -0.342700 2 C -0.015744 3 C -0.342756 4 C -0.342756 5 C -0.015744 6 C -0.342700 7 H 0.145385 8 H 0.115784 9 H 0.115784 10 H 0.147308 11 H 0.145385 12 H 0.147308 13 H 0.145396 14 H 0.147328 15 H 0.147328 16 H 0.145396 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050008 2 C 0.100040 3 C -0.050032 4 C -0.050032 5 C 0.100040 6 C -0.050008 Electronic spatial extent (au): = 585.5583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0508 Y= 0.0245 Z= 0.0000 Tot= 0.0564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4847 YY= -35.5238 ZZ= -42.6490 XY= 0.0253 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4011 YY= 2.3620 ZZ= -4.7631 XY= 0.0253 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0096 YYY= -1.6021 ZZZ= 0.0000 XYY= -0.3954 XXY= 1.4101 XXZ= 0.0000 XZZ= -1.9449 YZZ= -0.9519 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.2066 YYYY= -270.6061 ZZZZ= -413.3844 XXXY= 43.9545 XXXZ= 0.0000 YYYX= 42.3633 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6935 XXZZ= -83.3715 YYZZ= -108.0390 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.9600 N-N= 2.288295581959D+02 E-N=-1.000078928682D+03 KE= 2.325253243840D+02 Symmetry A' KE= 1.161677791757D+02 Symmetry A" KE= 1.163575452083D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001943643 0.001404754 -0.002647075 2 6 0.001985508 0.000935995 0.009715556 3 6 -0.000115445 -0.002413247 -0.002486624 4 6 -0.000115445 -0.002413247 0.002486624 5 6 0.001985508 0.000935995 -0.009715556 6 6 -0.001943643 0.001404754 0.002647075 7 1 -0.007046549 0.005732619 0.002874012 8 1 -0.009178741 -0.004488979 0.000963756 9 1 -0.009178741 -0.004488979 -0.000963756 10 1 0.007571699 0.004890146 -0.000770202 11 1 -0.007046549 0.005732619 -0.002874012 12 1 0.007571699 0.004890146 0.000770202 13 1 0.000235658 -0.009083321 0.002885658 14 1 0.008491513 0.003022033 0.000718091 15 1 0.008491513 0.003022033 -0.000718091 16 1 0.000235658 -0.009083321 -0.002885658 ------------------------------------------------------------------- Cartesian Forces: Max 0.009715556 RMS 0.004892917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012938671 RMS 0.003912674 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00622 0.01270 0.02412 0.02443 0.03384 Eigenvalues --- 0.03594 0.03745 0.03983 0.04492 0.04516 Eigenvalues --- 0.04844 0.04904 0.05554 0.06355 0.06918 Eigenvalues --- 0.06975 0.07166 0.07727 0.07752 0.07919 Eigenvalues --- 0.08649 0.09013 0.09376 0.11248 0.14728 Eigenvalues --- 0.15207 0.15264 0.19937 0.33290 0.33628 Eigenvalues --- 0.36435 0.36435 0.36690 0.36692 0.36738 Eigenvalues --- 0.36738 0.36739 0.36739 0.40040 0.45992 Eigenvalues --- 0.47862 0.48841 RFO step: Lambda=-5.16646502D-03 EMin= 6.22117541D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02504485 RMS(Int)= 0.00012326 Iteration 2 RMS(Cart)= 0.00009658 RMS(Int)= 0.00005393 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005393 ClnCor: largest displacement from symmetrization is 1.66D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 0.01294 0.00000 0.02622 0.02621 2.63673 R2 4.04458 0.00520 0.00000 0.07239 0.07243 4.11701 R3 2.02943 0.00944 0.00000 0.02533 0.02533 2.05476 R4 2.03002 0.00899 0.00000 0.02416 0.02416 2.05418 R5 2.61055 0.01290 0.00000 0.02614 0.02614 2.63670 R6 2.03407 0.01024 0.00000 0.02770 0.02770 2.06177 R7 4.04441 0.00529 0.00000 0.07356 0.07361 4.11802 R8 2.02942 0.00944 0.00000 0.02534 0.02534 2.05476 R9 2.03001 0.00899 0.00000 0.02416 0.02416 2.05418 R10 2.61055 0.01290 0.00000 0.02614 0.02614 2.63670 R11 2.03001 0.00899 0.00000 0.02416 0.02416 2.05418 R12 2.02942 0.00944 0.00000 0.02534 0.02534 2.05476 R13 2.61051 0.01294 0.00000 0.02622 0.02621 2.63673 R14 2.03407 0.01024 0.00000 0.02770 0.02770 2.06177 R15 2.03002 0.00899 0.00000 0.02416 0.02416 2.05418 R16 2.02943 0.00944 0.00000 0.02533 0.02533 2.05476 R17 4.14281 0.00115 0.00000 0.04424 0.04419 4.18700 R18 4.14282 0.00115 0.00000 0.04432 0.04428 4.18710 A1 1.80425 0.00075 0.00000 0.01221 0.01210 1.81635 A2 2.08828 -0.00009 0.00000 0.00098 0.00084 2.08913 A3 2.07439 0.00008 0.00000 -0.00278 -0.00277 2.07162 A4 1.76385 0.00085 0.00000 0.00990 0.00986 1.77372 A5 1.59499 -0.00111 0.00000 -0.00722 -0.00716 1.58783 A6 2.00172 -0.00029 0.00000 -0.00655 -0.00656 1.99516 A7 2.12372 0.00024 0.00000 0.00283 0.00268 2.12639 A8 2.05003 -0.00030 0.00000 -0.00547 -0.00553 2.04450 A9 2.04999 -0.00028 0.00000 -0.00528 -0.00535 2.04464 A10 1.80428 0.00074 0.00000 0.01198 0.01188 1.81616 A11 2.08817 -0.00008 0.00000 0.00121 0.00107 2.08924 A12 2.07459 0.00007 0.00000 -0.00295 -0.00294 2.07165 A13 1.76348 0.00087 0.00000 0.01012 0.01008 1.77357 A14 1.59504 -0.00113 0.00000 -0.00749 -0.00743 1.58761 A15 2.00180 -0.00028 0.00000 -0.00647 -0.00647 1.99532 A16 1.80428 0.00074 0.00000 0.01198 0.01188 1.81616 A17 1.59504 -0.00113 0.00000 -0.00749 -0.00743 1.58761 A18 1.76348 0.00087 0.00000 0.01012 0.01008 1.77357 A19 2.07459 0.00007 0.00000 -0.00295 -0.00294 2.07165 A20 2.08817 -0.00008 0.00000 0.00121 0.00107 2.08924 A21 2.00180 -0.00028 0.00000 -0.00647 -0.00647 1.99532 A22 2.12372 0.00024 0.00000 0.00283 0.00268 2.12639 A23 2.04999 -0.00028 0.00000 -0.00528 -0.00535 2.04464 A24 2.05003 -0.00030 0.00000 -0.00547 -0.00553 2.04450 A25 1.80425 0.00075 0.00000 0.01221 0.01210 1.81635 A26 1.59499 -0.00111 0.00000 -0.00722 -0.00716 1.58783 A27 1.76385 0.00085 0.00000 0.00990 0.00986 1.77372 A28 2.07439 0.00008 0.00000 -0.00278 -0.00277 2.07162 A29 2.08828 -0.00009 0.00000 0.00098 0.00084 2.08913 A30 2.00172 -0.00029 0.00000 -0.00655 -0.00656 1.99516 A31 1.54660 0.00111 0.00000 0.00722 0.00716 1.55376 A32 1.54660 0.00111 0.00000 0.00722 0.00716 1.55376 A33 1.54656 0.00113 0.00000 0.00749 0.00743 1.55398 A34 1.54656 0.00113 0.00000 0.00749 0.00743 1.55398 D1 1.13050 -0.00169 0.00000 -0.02682 -0.02685 1.10365 D2 -1.63813 -0.00059 0.00000 -0.00175 -0.00176 -1.63989 D3 3.07201 -0.00014 0.00000 -0.00545 -0.00548 3.06653 D4 0.30338 0.00095 0.00000 0.01962 0.01961 0.32299 D5 -0.60039 -0.00085 0.00000 -0.02460 -0.02461 -0.62500 D6 2.91417 0.00025 0.00000 0.00047 0.00048 2.91464 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09663 0.00011 0.00000 0.00295 0.00300 -2.09363 D9 2.17075 0.00056 0.00000 0.01013 0.01023 2.18098 D10 -2.17075 -0.00056 0.00000 -0.01013 -0.01023 -2.18098 D11 2.01581 -0.00044 0.00000 -0.00718 -0.00723 2.00858 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09663 -0.00011 0.00000 -0.00295 -0.00300 2.09363 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01581 0.00044 0.00000 0.00718 0.00723 -2.00858 D16 1.85203 0.00024 0.00000 0.00941 0.00933 1.86136 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.79502 -0.00038 0.00000 -0.00667 -0.00670 -1.80172 D19 -1.13052 0.00170 0.00000 0.02694 0.02696 -1.10355 D20 -3.07153 0.00014 0.00000 0.00534 0.00537 -3.06616 D21 0.60051 0.00082 0.00000 0.02421 0.02422 0.62473 D22 1.63812 0.00060 0.00000 0.00183 0.00184 1.63996 D23 -0.30289 -0.00096 0.00000 -0.01977 -0.01976 -0.32265 D24 -2.91404 -0.00028 0.00000 -0.00090 -0.00091 -2.91494 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09685 -0.00013 0.00000 -0.00324 -0.00329 2.09356 D27 -2.17048 -0.00057 0.00000 -0.01038 -0.01047 -2.18095 D28 2.17048 0.00057 0.00000 0.01038 0.01047 2.18095 D29 -2.01586 0.00044 0.00000 0.00713 0.00718 -2.00868 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09685 0.00013 0.00000 0.00324 0.00329 -2.09356 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01586 -0.00044 0.00000 -0.00713 -0.00718 2.00868 D34 -1.85213 -0.00021 0.00000 -0.00896 -0.00889 -1.86102 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.79464 0.00039 0.00000 0.00680 0.00683 1.80147 D37 1.13052 -0.00170 0.00000 -0.02694 -0.02696 1.10355 D38 -1.63812 -0.00060 0.00000 -0.00183 -0.00184 -1.63996 D39 -0.60051 -0.00082 0.00000 -0.02421 -0.02422 -0.62473 D40 2.91404 0.00028 0.00000 0.00090 0.00091 2.91494 D41 3.07153 -0.00014 0.00000 -0.00534 -0.00537 3.06616 D42 0.30289 0.00096 0.00000 0.01977 0.01976 0.32265 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85213 0.00021 0.00000 0.00896 0.00889 1.86102 D45 -1.79464 -0.00039 0.00000 -0.00680 -0.00683 -1.80147 D46 -1.13050 0.00169 0.00000 0.02682 0.02685 -1.10365 D47 0.60039 0.00085 0.00000 0.02460 0.02461 0.62500 D48 -3.07201 0.00014 0.00000 0.00545 0.00548 -3.06653 D49 1.63813 0.00059 0.00000 0.00175 0.00176 1.63989 D50 -2.91417 -0.00025 0.00000 -0.00047 -0.00048 -2.91464 D51 -0.30338 -0.00095 0.00000 -0.01962 -0.01961 -0.32299 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85203 -0.00024 0.00000 -0.00941 -0.00933 -1.86136 D54 1.79502 0.00038 0.00000 0.00667 0.00670 1.80172 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012939 0.000450 NO RMS Force 0.003913 0.000300 NO Maximum Displacement 0.089668 0.001800 NO RMS Displacement 0.025040 0.001200 NO Predicted change in Energy=-2.671801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379091 1.172241 1.089314 2 6 0 -0.368924 -0.181163 1.428501 3 6 0 0.695784 -1.016826 1.089581 4 6 0 0.695784 -1.016826 -1.089581 5 6 0 -0.368924 -0.181163 -1.428501 6 6 0 -0.379091 1.172241 -1.089314 7 1 0 -1.256482 1.775939 1.308446 8 1 0 -1.333977 -0.654915 1.614515 9 1 0 -1.333977 -0.654915 -1.614515 10 1 0 0.558477 1.722017 -1.107831 11 1 0 -1.256482 1.775939 -1.308446 12 1 0 0.558477 1.722017 1.107831 13 1 0 0.636915 -2.080253 1.308550 14 1 0 1.704078 -0.611083 1.107859 15 1 0 1.704078 -0.611083 -1.107859 16 1 0 0.636915 -2.080253 -1.308550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395297 0.000000 3 C 2.438723 1.395279 0.000000 4 C 3.270314 2.858789 2.179161 0.000000 5 C 2.858530 2.857002 2.858789 1.395279 0.000000 6 C 2.178628 2.858530 3.270314 2.438723 1.395297 7 H 1.087330 2.152305 3.414496 4.166703 3.479782 8 H 2.127474 1.091041 2.127549 3.400448 3.227339 9 H 3.400147 3.227339 3.400448 2.127549 1.091041 10 H 2.451272 3.303808 3.514076 2.742343 2.141260 11 H 2.623646 3.479782 4.166703 3.414496 2.152305 12 H 1.087027 2.141260 2.742343 3.514076 3.303808 13 H 3.414535 2.152358 1.087331 2.624000 3.479900 14 H 2.742295 2.141257 1.087023 2.451535 3.303830 15 H 3.513887 3.303830 2.451535 1.087023 2.141257 16 H 4.166622 3.479900 2.624000 1.087331 2.152358 6 7 8 9 10 6 C 0.000000 7 H 2.623646 0.000000 8 H 3.400147 2.451273 0.000000 9 H 2.127474 3.802467 3.229030 0.000000 10 H 1.087027 3.022479 4.079505 3.080246 0.000000 11 H 1.087330 2.616891 3.802467 2.451273 1.826809 12 H 2.451272 1.826809 3.080246 4.079505 2.215662 13 H 4.166622 4.295948 2.451452 3.802672 4.505808 14 H 3.513887 3.808284 3.080325 4.079586 3.415412 15 H 2.742295 4.505698 4.079586 3.080325 2.599184 16 H 3.414535 5.030292 3.802672 2.451452 3.808372 11 12 13 14 15 11 H 0.000000 12 H 3.022479 0.000000 13 H 5.030292 3.808372 0.000000 14 H 4.505698 2.599184 1.826903 0.000000 15 H 3.808284 3.415412 3.022636 2.215717 0.000000 16 H 4.295948 4.505808 2.617101 3.022636 1.826903 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 0.688287 1.021890 1.089314 2 6 0 -0.370076 0.178283 1.428501 3 6 0 -0.370076 -1.175208 1.089581 4 6 0 -0.370076 -1.175208 -1.089581 5 6 0 -0.370076 0.178283 -1.428501 6 6 0 0.688287 1.021890 -1.089314 7 1 0 0.621466 2.084811 1.308446 8 1 0 -1.338585 0.644930 1.614515 9 1 0 -1.338585 0.644930 -1.614515 10 1 0 1.699629 0.623802 -1.107831 11 1 0 0.621466 2.084811 -1.308446 12 1 0 1.699629 0.623802 1.107831 13 1 0 -1.242954 -1.785474 1.308550 14 1 0 0.571633 -1.717860 1.107859 15 1 0 0.571633 -1.717860 -1.107859 16 1 0 -1.242954 -1.785474 -1.308550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4466907 3.6117599 2.2989908 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 225.6442890306 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= 2.12D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_Act_Energy_Calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.899278 0.000000 0.000000 0.437378 Ang= 51.87 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) = -234.543007112 A.U. after 12 cycles NFock= 12 Conv=0.25D-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 -0.000077115 -0.000506455 0.000769532 2 6 0.000361928 0.000158498 -0.001013980 3 6 -0.000491561 0.000292854 0.000656080 4 6 -0.000491561 0.000292854 -0.000656080 5 6 0.000361928 0.000158498 0.001013980 6 6 -0.000077115 -0.000506455 -0.000769532 7 1 0.000233954 -0.000123966 0.000541791 8 1 -0.000058081 -0.000058803 -0.000111049 9 1 -0.000058081 -0.000058803 0.000111049 10 1 -0.000058665 0.000081169 0.000073233 11 1 0.000233954 -0.000123966 -0.000541791 12 1 -0.000058665 0.000081169 -0.000073233 13 1 0.000055839 0.000267958 0.000553238 14 1 0.000033701 -0.000111256 -0.000023851 15 1 0.000033701 -0.000111256 0.000023851 16 1 0.000055839 0.000267958 -0.000553238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013980 RMS 0.000386760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000713348 RMS 0.000211380 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.54D-03 DEPred=-2.67D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.5029D-01 Trust test= 9.52D-01 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00614 0.01257 0.02419 0.02458 0.03459 Eigenvalues --- 0.03570 0.03717 0.03991 0.04497 0.04497 Eigenvalues --- 0.04827 0.04844 0.05528 0.06356 0.06946 Eigenvalues --- 0.07034 0.07218 0.07708 0.07761 0.07959 Eigenvalues --- 0.08609 0.09021 0.09194 0.11275 0.14586 Eigenvalues --- 0.15124 0.15363 0.19764 0.33363 0.33697 Eigenvalues --- 0.36356 0.36435 0.36665 0.36695 0.36738 Eigenvalues --- 0.36738 0.36739 0.36921 0.40420 0.46162 Eigenvalues --- 0.47788 0.50153 RFO step: Lambda=-4.83958744D-05 EMin= 6.13791811D-03 Quartic linear search produced a step of 0.00070. Iteration 1 RMS(Cart)= 0.00302485 RMS(Int)= 0.00000571 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63673 -0.00067 0.00002 -0.00117 -0.00115 2.63558 R2 4.11701 0.00054 0.00005 0.00889 0.00894 4.12595 R3 2.05476 -0.00015 0.00002 -0.00021 -0.00020 2.05456 R4 2.05418 -0.00001 0.00002 0.00016 0.00017 2.05436 R5 2.63670 -0.00071 0.00002 -0.00126 -0.00124 2.63545 R6 2.06177 0.00006 0.00002 0.00037 0.00039 2.06216 R7 4.11802 0.00049 0.00005 0.00816 0.00821 4.12623 R8 2.05476 -0.00015 0.00002 -0.00022 -0.00020 2.05456 R9 2.05418 -0.00002 0.00002 0.00015 0.00016 2.05434 R10 2.63670 -0.00071 0.00002 -0.00126 -0.00124 2.63545 R11 2.05418 -0.00002 0.00002 0.00015 0.00016 2.05434 R12 2.05476 -0.00015 0.00002 -0.00022 -0.00020 2.05456 R13 2.63673 -0.00067 0.00002 -0.00117 -0.00115 2.63558 R14 2.06177 0.00006 0.00002 0.00037 0.00039 2.06216 R15 2.05418 -0.00001 0.00002 0.00016 0.00017 2.05436 R16 2.05476 -0.00015 0.00002 -0.00021 -0.00020 2.05456 R17 4.18700 0.00013 0.00003 0.00591 0.00594 4.19294 R18 4.18710 0.00014 0.00003 0.00611 0.00614 4.19324 A1 1.81635 -0.00012 0.00001 -0.00194 -0.00193 1.81442 A2 2.08913 -0.00014 0.00000 -0.00120 -0.00120 2.08792 A3 2.07162 0.00015 0.00000 0.00083 0.00082 2.07245 A4 1.77372 0.00033 0.00001 0.00508 0.00509 1.77881 A5 1.58783 -0.00010 0.00000 -0.00073 -0.00073 1.58710 A6 1.99516 -0.00005 0.00000 -0.00084 -0.00084 1.99432 A7 2.12639 0.00035 0.00000 0.00139 0.00139 2.12778 A8 2.04450 -0.00012 0.00000 0.00009 0.00008 2.04458 A9 2.04464 -0.00016 0.00000 -0.00022 -0.00023 2.04441 A10 1.81616 -0.00011 0.00001 -0.00179 -0.00178 1.81438 A11 2.08924 -0.00015 0.00000 -0.00134 -0.00134 2.08789 A12 2.07165 0.00015 0.00000 0.00091 0.00090 2.07255 A13 1.77357 0.00033 0.00001 0.00512 0.00513 1.77870 A14 1.58761 -0.00009 -0.00001 -0.00050 -0.00051 1.58711 A15 1.99532 -0.00006 0.00000 -0.00099 -0.00100 1.99433 A16 1.81616 -0.00011 0.00001 -0.00179 -0.00178 1.81438 A17 1.58761 -0.00009 -0.00001 -0.00050 -0.00051 1.58711 A18 1.77357 0.00033 0.00001 0.00512 0.00513 1.77870 A19 2.07165 0.00015 0.00000 0.00091 0.00090 2.07255 A20 2.08924 -0.00015 0.00000 -0.00134 -0.00134 2.08789 A21 1.99532 -0.00006 0.00000 -0.00099 -0.00100 1.99433 A22 2.12639 0.00035 0.00000 0.00139 0.00139 2.12778 A23 2.04464 -0.00016 0.00000 -0.00022 -0.00023 2.04441 A24 2.04450 -0.00012 0.00000 0.00009 0.00008 2.04458 A25 1.81635 -0.00012 0.00001 -0.00194 -0.00193 1.81442 A26 1.58783 -0.00010 0.00000 -0.00073 -0.00073 1.58710 A27 1.77372 0.00033 0.00001 0.00508 0.00509 1.77881 A28 2.07162 0.00015 0.00000 0.00083 0.00082 2.07245 A29 2.08913 -0.00014 0.00000 -0.00120 -0.00120 2.08792 A30 1.99516 -0.00005 0.00000 -0.00084 -0.00084 1.99432 A31 1.55376 0.00010 0.00000 0.00073 0.00073 1.55449 A32 1.55376 0.00010 0.00000 0.00073 0.00073 1.55449 A33 1.55398 0.00009 0.00001 0.00050 0.00051 1.55449 A34 1.55398 0.00009 0.00001 0.00050 0.00051 1.55449 D1 1.10365 0.00004 -0.00002 0.00313 0.00311 1.10676 D2 -1.63989 -0.00010 0.00000 -0.00032 -0.00032 -1.64022 D3 3.06653 0.00029 0.00000 0.00751 0.00751 3.07404 D4 0.32299 0.00016 0.00001 0.00406 0.00408 0.32706 D5 -0.62500 0.00018 -0.00002 0.00486 0.00484 -0.62015 D6 2.91464 0.00004 0.00000 0.00141 0.00141 2.91605 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09363 -0.00010 0.00000 -0.00033 -0.00033 -2.09396 D9 2.18098 -0.00006 0.00001 0.00012 0.00012 2.18110 D10 -2.18098 0.00006 -0.00001 -0.00012 -0.00012 -2.18110 D11 2.00858 -0.00004 -0.00001 -0.00044 -0.00045 2.00813 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09363 0.00010 0.00000 0.00033 0.00033 2.09396 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00858 0.00004 0.00001 0.00044 0.00045 -2.00813 D16 1.86136 -0.00017 0.00001 -0.00251 -0.00250 1.85886 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80172 -0.00031 0.00000 -0.00517 -0.00517 -1.80689 D19 -1.10355 -0.00005 0.00002 -0.00320 -0.00318 -1.10674 D20 -3.06616 -0.00030 0.00000 -0.00767 -0.00767 -3.07383 D21 0.62473 -0.00016 0.00002 -0.00455 -0.00454 0.62019 D22 1.63996 0.00010 0.00000 0.00031 0.00032 1.64028 D23 -0.32265 -0.00016 -0.00001 -0.00416 -0.00417 -0.32682 D24 -2.91494 -0.00002 0.00000 -0.00104 -0.00104 -2.91598 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09356 0.00011 0.00000 0.00051 0.00050 2.09407 D27 -2.18095 0.00007 -0.00001 -0.00004 -0.00005 -2.18099 D28 2.18095 -0.00007 0.00001 0.00004 0.00005 2.18099 D29 -2.00868 0.00005 0.00001 0.00055 0.00055 -2.00813 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09356 -0.00011 0.00000 -0.00051 -0.00050 -2.09407 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00868 -0.00005 -0.00001 -0.00055 -0.00055 2.00813 D34 -1.86102 0.00015 -0.00001 0.00219 0.00218 -1.85883 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80147 0.00031 0.00000 0.00530 0.00530 1.80677 D37 1.10355 0.00005 -0.00002 0.00320 0.00318 1.10674 D38 -1.63996 -0.00010 0.00000 -0.00031 -0.00032 -1.64028 D39 -0.62473 0.00016 -0.00002 0.00455 0.00454 -0.62019 D40 2.91494 0.00002 0.00000 0.00104 0.00104 2.91598 D41 3.06616 0.00030 0.00000 0.00767 0.00767 3.07383 D42 0.32265 0.00016 0.00001 0.00416 0.00417 0.32682 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.86102 -0.00015 0.00001 -0.00219 -0.00218 1.85883 D45 -1.80147 -0.00031 0.00000 -0.00530 -0.00530 -1.80677 D46 -1.10365 -0.00004 0.00002 -0.00313 -0.00311 -1.10676 D47 0.62500 -0.00018 0.00002 -0.00486 -0.00484 0.62015 D48 -3.06653 -0.00029 0.00000 -0.00751 -0.00751 -3.07404 D49 1.63989 0.00010 0.00000 0.00032 0.00032 1.64022 D50 -2.91464 -0.00004 0.00000 -0.00141 -0.00141 -2.91605 D51 -0.32299 -0.00016 -0.00001 -0.00406 -0.00408 -0.32706 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.86136 0.00017 -0.00001 0.00251 0.00250 -1.85886 D54 1.80172 0.00031 0.00000 0.00517 0.00517 1.80689 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.014663 0.001800 NO RMS Displacement 0.003026 0.001200 NO Predicted change in Energy=-2.421622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379197 1.172155 1.091678 2 6 0 -0.369230 -0.181311 1.428106 3 6 0 0.695593 -1.016769 1.091754 4 6 0 0.695593 -1.016769 -1.091754 5 6 0 -0.369230 -0.181311 -1.428106 6 6 0 -0.379197 1.172155 -1.091678 7 1 0 -1.255413 1.775391 1.316205 8 1 0 -1.334472 -0.655370 1.613575 9 1 0 -1.334472 -0.655370 -1.613575 10 1 0 0.558362 1.722153 -1.109404 11 1 0 -1.255413 1.775391 -1.316205 12 1 0 0.558362 1.722153 1.109404 13 1 0 0.637024 -2.078968 1.316162 14 1 0 1.704110 -0.611325 1.109484 15 1 0 1.704110 -0.611325 -1.109484 16 1 0 0.637024 -2.078968 -1.316162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394688 0.000000 3 C 2.438557 1.394622 0.000000 4 C 3.273215 2.860338 2.183508 0.000000 5 C 2.860294 2.856212 2.860338 1.394622 0.000000 6 C 2.183357 2.860294 3.273215 2.438557 1.394688 7 H 1.087226 2.150936 3.413644 4.171433 3.485003 8 H 2.127152 1.091248 2.126986 3.401555 3.226182 9 H 3.401587 3.226182 3.401555 2.126986 1.091248 10 H 2.454848 3.304929 3.516479 2.742414 2.141302 11 H 2.632404 3.485003 4.171433 3.413644 2.150936 12 H 1.087119 2.141302 2.742414 3.516479 3.304929 13 H 3.413634 2.150856 1.087224 2.632443 3.484918 14 H 2.742496 2.141301 1.087109 2.454983 3.304998 15 H 3.516544 3.304998 2.454983 1.087109 2.141301 16 H 4.171355 3.484918 2.632443 1.087224 2.150856 6 7 8 9 10 6 C 0.000000 7 H 2.632404 0.000000 8 H 3.401587 2.450159 0.000000 9 H 2.127152 3.807684 3.227150 0.000000 10 H 1.087119 3.029223 4.080447 3.080523 0.000000 11 H 1.087226 2.632410 3.807684 2.450159 1.826303 12 H 2.454848 1.826303 3.080523 4.080447 2.218807 13 H 4.171355 4.293880 2.449874 3.807464 4.509776 14 H 3.516544 3.807614 3.080426 4.080437 3.417794 15 H 2.742496 4.509896 4.080437 3.080426 2.599588 16 H 3.413634 5.036543 3.807464 2.449874 3.807553 11 12 13 14 15 11 H 0.000000 12 H 3.029223 0.000000 13 H 5.036543 3.807553 0.000000 14 H 4.509896 2.599588 1.826298 0.000000 15 H 3.807614 3.417794 3.029259 2.218968 0.000000 16 H 4.293880 4.509776 2.632324 3.029259 1.826298 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 0.176605 1.219294 1.091678 2 6 0 -0.410986 -0.000012 1.428106 3 6 0 0.176605 -1.219263 1.091754 4 6 0 0.176605 -1.219263 -1.091754 5 6 0 -0.410986 -0.000012 -1.428106 6 6 0 0.176605 1.219294 -1.091678 7 1 0 -0.344038 2.146969 1.316205 8 1 0 -1.486357 -0.000113 1.613575 9 1 0 -1.486357 -0.000113 -1.613575 10 1 0 1.260598 1.299762 -1.109404 11 1 0 -0.344038 2.146969 -1.316205 12 1 0 1.260598 1.299762 1.109404 13 1 0 -0.344130 -2.146912 1.316162 14 1 0 1.260580 -1.299826 1.109484 15 1 0 1.260580 -1.299826 -1.109484 16 1 0 -0.344130 -2.146912 -1.316162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4474766 3.6038938 2.2961238 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 225.5727739888 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= 2.12D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_Act_Energy_Calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974915 0.000000 0.000000 -0.222577 Ang= -25.72 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) = -234.543049322 A.U. after 9 cycles NFock= 9 Conv=0.18D-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 -0.000041835 -0.000142003 0.000834155 2 6 0.000145221 0.000085002 -0.000911777 3 6 -0.000121627 0.000035180 0.000852881 4 6 -0.000121627 0.000035180 -0.000852881 5 6 0.000145221 0.000085002 0.000911777 6 6 -0.000041835 -0.000142003 -0.000834155 7 1 0.000075694 -0.000046153 0.000203388 8 1 0.000056660 0.000041131 -0.000000190 9 1 0.000056660 0.000041131 0.000000190 10 1 -0.000072467 -0.000020095 0.000095246 11 1 0.000075694 -0.000046153 -0.000203388 12 1 -0.000072467 -0.000020095 -0.000095246 13 1 0.000013339 0.000086379 0.000205997 14 1 -0.000054985 -0.000039441 -0.000103607 15 1 -0.000054985 -0.000039441 0.000103607 16 1 0.000013339 0.000086379 -0.000205997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911777 RMS 0.000319835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398354 RMS 0.000123891 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.22D-05 DEPred=-2.42D-05 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 8.4853D-01 9.1540D-02 Trust test= 1.74D+00 RLast= 3.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00614 0.01258 0.01678 0.02455 0.02493 Eigenvalues --- 0.03486 0.03569 0.03978 0.04502 0.04505 Eigenvalues --- 0.04836 0.05188 0.05522 0.06380 0.06936 Eigenvalues --- 0.07018 0.07261 0.07746 0.07771 0.07957 Eigenvalues --- 0.08252 0.08620 0.09013 0.11280 0.14629 Eigenvalues --- 0.15140 0.15355 0.19157 0.33371 0.33704 Eigenvalues --- 0.36435 0.36519 0.36695 0.36738 0.36738 Eigenvalues --- 0.36739 0.36872 0.36970 0.40414 0.46158 Eigenvalues --- 0.47810 0.49076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.98348695D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.27901 -1.27901 Iteration 1 RMS(Cart)= 0.00474188 RMS(Int)= 0.00001515 Iteration 2 RMS(Cart)= 0.00001899 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000610 ClnCor: largest displacement from symmetrization is 3.75D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63558 -0.00031 -0.00147 -0.00004 -0.00151 2.63407 R2 4.12595 0.00039 0.01143 0.00649 0.01792 4.14386 R3 2.05456 -0.00004 -0.00025 0.00022 -0.00002 2.05454 R4 2.05436 -0.00008 0.00022 -0.00033 -0.00011 2.05425 R5 2.63545 -0.00028 -0.00159 0.00018 -0.00141 2.63404 R6 2.06216 -0.00007 0.00050 -0.00045 0.00005 2.06221 R7 4.12623 0.00040 0.01051 0.00769 0.01819 4.14442 R8 2.05456 -0.00004 -0.00026 0.00024 -0.00001 2.05454 R9 2.05434 -0.00007 0.00021 -0.00028 -0.00007 2.05427 R10 2.63545 -0.00028 -0.00159 0.00018 -0.00141 2.63404 R11 2.05434 -0.00007 0.00021 -0.00028 -0.00007 2.05427 R12 2.05456 -0.00004 -0.00026 0.00024 -0.00001 2.05454 R13 2.63558 -0.00031 -0.00147 -0.00004 -0.00151 2.63407 R14 2.06216 -0.00007 0.00050 -0.00045 0.00005 2.06221 R15 2.05436 -0.00008 0.00022 -0.00033 -0.00011 2.05425 R16 2.05456 -0.00004 -0.00025 0.00022 -0.00002 2.05454 R17 4.19294 0.00010 0.00760 0.00303 0.01063 4.20357 R18 4.19324 0.00010 0.00786 0.00290 0.01076 4.20400 A1 1.81442 -0.00011 -0.00247 -0.00182 -0.00428 1.81014 A2 2.08792 -0.00004 -0.00154 0.00058 -0.00095 2.08697 A3 2.07245 0.00008 0.00105 0.00026 0.00131 2.07375 A4 1.77881 0.00015 0.00651 -0.00008 0.00643 1.78523 A5 1.58710 -0.00007 -0.00093 -0.00084 -0.00177 1.58533 A6 1.99432 -0.00002 -0.00108 0.00064 -0.00044 1.99388 A7 2.12778 0.00035 0.00178 0.00245 0.00421 2.13199 A8 2.04458 -0.00016 0.00010 -0.00063 -0.00055 2.04403 A9 2.04441 -0.00014 -0.00030 0.00001 -0.00030 2.04411 A10 1.81438 -0.00012 -0.00228 -0.00208 -0.00435 1.81003 A11 2.08789 -0.00004 -0.00172 0.00083 -0.00088 2.08701 A12 2.07255 0.00008 0.00116 0.00012 0.00127 2.07382 A13 1.77870 0.00015 0.00656 -0.00002 0.00653 1.78523 A14 1.58711 -0.00007 -0.00065 -0.00116 -0.00181 1.58530 A15 1.99433 -0.00002 -0.00127 0.00079 -0.00048 1.99385 A16 1.81438 -0.00012 -0.00228 -0.00208 -0.00435 1.81003 A17 1.58711 -0.00007 -0.00065 -0.00116 -0.00181 1.58530 A18 1.77870 0.00015 0.00656 -0.00002 0.00653 1.78523 A19 2.07255 0.00008 0.00116 0.00012 0.00127 2.07382 A20 2.08789 -0.00004 -0.00172 0.00083 -0.00088 2.08701 A21 1.99433 -0.00002 -0.00127 0.00079 -0.00048 1.99385 A22 2.12778 0.00035 0.00178 0.00245 0.00421 2.13199 A23 2.04441 -0.00014 -0.00030 0.00001 -0.00030 2.04411 A24 2.04458 -0.00016 0.00010 -0.00063 -0.00055 2.04403 A25 1.81442 -0.00011 -0.00247 -0.00182 -0.00428 1.81014 A26 1.58710 -0.00007 -0.00093 -0.00084 -0.00177 1.58533 A27 1.77881 0.00015 0.00651 -0.00008 0.00643 1.78523 A28 2.07245 0.00008 0.00105 0.00026 0.00131 2.07375 A29 2.08792 -0.00004 -0.00154 0.00058 -0.00095 2.08697 A30 1.99432 -0.00002 -0.00108 0.00064 -0.00044 1.99388 A31 1.55449 0.00007 0.00093 0.00084 0.00177 1.55626 A32 1.55449 0.00007 0.00093 0.00084 0.00177 1.55626 A33 1.55449 0.00007 0.00065 0.00116 0.00181 1.55629 A34 1.55449 0.00007 0.00065 0.00116 0.00181 1.55629 D1 1.10676 0.00004 0.00398 0.00279 0.00677 1.11353 D2 -1.64022 -0.00008 -0.00041 -0.00237 -0.00279 -1.64301 D3 3.07404 0.00013 0.00960 0.00168 0.01128 3.08532 D4 0.32706 0.00000 0.00521 -0.00349 0.00172 0.32878 D5 -0.62015 0.00016 0.00620 0.00479 0.01099 -0.60917 D6 2.91605 0.00004 0.00181 -0.00038 0.00142 2.91748 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09396 -0.00004 -0.00042 0.00027 -0.00016 -2.09412 D9 2.18110 -0.00003 0.00016 -0.00017 -0.00003 2.18107 D10 -2.18110 0.00003 -0.00016 0.00017 0.00003 -2.18107 D11 2.00813 -0.00002 -0.00057 0.00044 -0.00013 2.00800 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09396 0.00004 0.00042 -0.00027 0.00016 2.09412 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00813 0.00002 0.00057 -0.00044 0.00013 -2.00800 D16 1.85886 -0.00015 -0.00320 -0.00254 -0.00574 1.85313 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80689 -0.00013 -0.00661 0.00040 -0.00621 -1.81310 D19 -1.10674 -0.00004 -0.00407 -0.00267 -0.00674 -1.11348 D20 -3.07383 -0.00012 -0.00981 -0.00156 -0.01138 -3.08521 D21 0.62019 -0.00017 -0.00580 -0.00524 -0.01105 0.60914 D22 1.64028 0.00008 0.00040 0.00236 0.00277 1.64305 D23 -0.32682 -0.00001 -0.00534 0.00347 -0.00187 -0.32868 D24 -2.91598 -0.00005 -0.00133 -0.00021 -0.00154 -2.91752 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09407 0.00004 0.00064 -0.00056 0.00009 2.09416 D27 -2.18099 0.00002 -0.00006 -0.00002 -0.00007 -2.18107 D28 2.18099 -0.00002 0.00006 0.00002 0.00007 2.18107 D29 -2.00813 0.00002 0.00070 -0.00053 0.00017 -2.00796 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09407 -0.00004 -0.00064 0.00056 -0.00009 -2.09416 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00813 -0.00002 -0.00070 0.00053 -0.00017 2.00796 D34 -1.85883 0.00016 0.00279 0.00305 0.00584 -1.85300 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80677 0.00013 0.00678 -0.00047 0.00631 1.81308 D37 1.10674 0.00004 0.00407 0.00267 0.00674 1.11348 D38 -1.64028 -0.00008 -0.00040 -0.00236 -0.00277 -1.64305 D39 -0.62019 0.00017 0.00580 0.00524 0.01105 -0.60914 D40 2.91598 0.00005 0.00133 0.00021 0.00154 2.91752 D41 3.07383 0.00012 0.00981 0.00156 0.01138 3.08521 D42 0.32682 0.00001 0.00534 -0.00347 0.00187 0.32868 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85883 -0.00016 -0.00279 -0.00305 -0.00584 1.85300 D45 -1.80677 -0.00013 -0.00678 0.00047 -0.00631 -1.81308 D46 -1.10676 -0.00004 -0.00398 -0.00279 -0.00677 -1.11353 D47 0.62015 -0.00016 -0.00620 -0.00479 -0.01099 0.60917 D48 -3.07404 -0.00013 -0.00960 -0.00168 -0.01128 -3.08532 D49 1.64022 0.00008 0.00041 0.00237 0.00279 1.64301 D50 -2.91605 -0.00004 -0.00181 0.00038 -0.00142 -2.91748 D51 -0.32706 0.00000 -0.00521 0.00349 -0.00172 -0.32878 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85886 0.00015 0.00320 0.00254 0.00574 -1.85313 D54 1.80689 0.00013 0.00661 -0.00040 0.00621 1.81310 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.022220 0.001800 NO RMS Displacement 0.004748 0.001200 NO Predicted change in Energy=-2.542517D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379628 1.172740 1.096419 2 6 0 -0.369377 -0.181374 1.426858 3 6 0 0.695825 -1.017520 1.096568 4 6 0 0.695825 -1.017520 -1.096568 5 6 0 -0.369377 -0.181374 -1.426858 6 6 0 -0.379628 1.172740 -1.096419 7 1 0 -1.254766 1.774936 1.327775 8 1 0 -1.334629 -0.655272 1.612850 9 1 0 -1.334629 -0.655272 -1.612850 10 1 0 0.557708 1.723064 -1.112216 11 1 0 -1.254766 1.774936 -1.327775 12 1 0 0.557708 1.723064 1.112216 13 1 0 0.637178 -2.078216 1.327920 14 1 0 1.704467 -0.612402 1.112331 15 1 0 1.704467 -0.612402 -1.112331 16 1 0 0.637178 -2.078216 -1.327920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393887 0.000000 3 C 2.440049 1.393875 0.000000 4 C 3.280706 2.863821 2.193135 0.000000 5 C 2.863679 2.853716 2.863821 1.393875 0.000000 6 C 2.192837 2.863679 3.280706 2.440049 1.393887 7 H 1.087213 2.149623 3.414100 4.180916 3.492716 8 H 2.126113 1.091275 2.126150 3.405130 3.224300 9 H 3.404966 3.224300 3.405130 2.126150 1.091275 10 H 2.461610 3.306549 3.522585 2.744107 2.141348 11 H 2.646738 3.492716 4.180916 3.414100 2.149623 12 H 1.087062 2.141348 2.744107 3.522585 3.306549 13 H 3.414118 2.149640 1.087216 2.647009 3.492845 14 H 2.744164 2.141388 1.087072 2.461851 3.306674 15 H 3.522607 3.306674 2.461851 1.087072 2.141388 16 H 4.180913 3.492845 2.647009 1.087216 2.149640 6 7 8 9 10 6 C 0.000000 7 H 2.646738 0.000000 8 H 3.404966 2.448174 0.000000 9 H 2.126113 3.815699 3.225700 0.000000 10 H 1.087062 3.039953 4.082083 3.080268 0.000000 11 H 1.087213 2.655550 3.815699 2.448174 1.825985 12 H 2.461610 1.825985 3.080268 4.082083 2.224432 13 H 4.180913 4.292579 2.448260 3.815878 4.517777 14 H 3.522607 3.808262 3.080334 4.082224 3.423166 15 H 2.744164 4.517805 4.082224 3.080334 2.601818 16 H 3.414118 5.047668 3.815878 2.448260 3.808224 11 12 13 14 15 11 H 0.000000 12 H 3.039953 0.000000 13 H 5.047668 3.808224 0.000000 14 H 4.517805 2.601818 1.825977 0.000000 15 H 3.808262 3.423166 3.040155 2.224662 0.000000 16 H 4.292579 4.517777 2.655840 3.040155 1.825977 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 0.688489 1.022551 1.096419 2 6 0 -0.370335 0.178381 1.426858 3 6 0 -0.370335 -1.175797 1.096568 4 6 0 -0.370335 -1.175797 -1.096568 5 6 0 -0.370335 0.178381 -1.426858 6 6 0 0.688489 1.022551 -1.096419 7 1 0 0.621819 2.082769 1.327775 8 1 0 -1.339106 0.645041 1.612850 9 1 0 -1.339106 0.645041 -1.612850 10 1 0 1.700141 0.625038 -1.112216 11 1 0 0.621819 2.082769 -1.327775 12 1 0 1.700141 0.625038 1.112216 13 1 0 -1.240895 -1.784598 1.327920 14 1 0 0.571125 -1.719056 1.112331 15 1 0 0.571125 -1.719056 -1.112331 16 1 0 -1.240895 -1.784598 -1.327920 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440997 3.5895662 2.2893737 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 225.3914604157 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_Act_Energy_Calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974921 0.000000 0.000000 0.222551 Ang= 25.72 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) = -234.543064849 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 0.000056700 0.000149485 0.000694800 2 6 -0.000139860 -0.000052738 -0.000032487 3 6 0.000152212 -0.000032891 0.000571144 4 6 0.000152212 -0.000032891 -0.000571144 5 6 -0.000139860 -0.000052738 0.000032487 6 6 0.000056700 0.000149485 -0.000694800 7 1 -0.000048015 -0.000036326 -0.000254724 8 1 0.000080982 0.000014081 -0.000007626 9 1 0.000080982 0.000014081 0.000007626 10 1 0.000008372 -0.000074582 0.000215573 11 1 -0.000048015 -0.000036326 0.000254724 12 1 0.000008372 -0.000074582 -0.000215573 13 1 -0.000052569 -0.000014277 -0.000250158 14 1 -0.000057823 0.000047248 -0.000170288 15 1 -0.000057823 0.000047248 0.000170288 16 1 -0.000052569 -0.000014277 0.000250158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694800 RMS 0.000215030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225253 RMS 0.000064468 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.55D-05 DEPred=-2.54D-05 R= 6.11D-01 TightC=F SS= 1.41D+00 RLast= 5.22D-02 DXNew= 8.4853D-01 1.5673D-01 Trust test= 6.11D-01 RLast= 5.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00614 0.01261 0.01609 0.02449 0.02501 Eigenvalues --- 0.03479 0.03570 0.03950 0.04506 0.04512 Eigenvalues --- 0.04844 0.05512 0.05636 0.06406 0.06923 Eigenvalues --- 0.06994 0.07083 0.07736 0.07799 0.07957 Eigenvalues --- 0.08654 0.08946 0.08992 0.11288 0.14696 Eigenvalues --- 0.15182 0.15330 0.19525 0.33386 0.33715 Eigenvalues --- 0.36435 0.36519 0.36696 0.36738 0.36738 Eigenvalues --- 0.36739 0.36750 0.36976 0.40386 0.46158 Eigenvalues --- 0.47842 0.49374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.52309687D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08658 -0.38979 0.30321 Iteration 1 RMS(Cart)= 0.00058246 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000111 ClnCor: largest displacement from symmetrization is 1.52D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63407 0.00003 0.00022 -0.00026 -0.00004 2.63402 R2 4.14386 0.00023 -0.00116 0.00494 0.00378 4.14765 R3 2.05454 -0.00004 0.00006 -0.00020 -0.00014 2.05440 R4 2.05425 -0.00003 -0.00006 0.00001 -0.00005 2.05420 R5 2.63404 0.00003 0.00025 -0.00033 -0.00008 2.63397 R6 2.06221 -0.00008 -0.00011 -0.00004 -0.00016 2.06205 R7 4.14442 0.00017 -0.00092 0.00364 0.00273 4.14715 R8 2.05454 -0.00004 0.00006 -0.00020 -0.00014 2.05440 R9 2.05427 -0.00004 -0.00006 -0.00002 -0.00008 2.05419 R10 2.63404 0.00003 0.00025 -0.00033 -0.00008 2.63397 R11 2.05427 -0.00004 -0.00006 -0.00002 -0.00008 2.05419 R12 2.05454 -0.00004 0.00006 -0.00020 -0.00014 2.05440 R13 2.63407 0.00003 0.00022 -0.00026 -0.00004 2.63402 R14 2.06221 -0.00008 -0.00011 -0.00004 -0.00016 2.06205 R15 2.05425 -0.00003 -0.00006 0.00001 -0.00005 2.05420 R16 2.05454 -0.00004 0.00006 -0.00020 -0.00014 2.05440 R17 4.20357 -0.00003 -0.00088 0.00063 -0.00026 4.20331 R18 4.20400 -0.00003 -0.00093 0.00077 -0.00016 4.20385 A1 1.81014 0.00002 0.00021 -0.00043 -0.00021 1.80992 A2 2.08697 0.00004 0.00028 0.00019 0.00047 2.08744 A3 2.07375 -0.00001 -0.00014 0.00036 0.00023 2.07398 A4 1.78523 -0.00012 -0.00099 -0.00079 -0.00177 1.78346 A5 1.58533 -0.00006 0.00007 -0.00105 -0.00098 1.58435 A6 1.99388 0.00005 0.00022 0.00066 0.00087 1.99475 A7 2.13199 -0.00009 -0.00006 -0.00035 -0.00040 2.13159 A8 2.04403 0.00006 -0.00007 0.00040 0.00034 2.04437 A9 2.04411 0.00002 0.00004 -0.00006 -0.00001 2.04409 A10 1.81003 0.00003 0.00016 -0.00017 0.00000 1.81003 A11 2.08701 0.00004 0.00033 -0.00002 0.00031 2.08732 A12 2.07382 -0.00001 -0.00016 0.00041 0.00025 2.07407 A13 1.78523 -0.00012 -0.00099 -0.00081 -0.00180 1.78343 A14 1.58530 -0.00005 0.00000 -0.00070 -0.00070 1.58460 A15 1.99385 0.00005 0.00026 0.00051 0.00077 1.99462 A16 1.81003 0.00003 0.00016 -0.00017 0.00000 1.81003 A17 1.58530 -0.00005 0.00000 -0.00070 -0.00070 1.58460 A18 1.78523 -0.00012 -0.00099 -0.00081 -0.00180 1.78343 A19 2.07382 -0.00001 -0.00016 0.00041 0.00025 2.07407 A20 2.08701 0.00004 0.00033 -0.00002 0.00031 2.08732 A21 1.99385 0.00005 0.00026 0.00051 0.00077 1.99462 A22 2.13199 -0.00009 -0.00006 -0.00035 -0.00040 2.13159 A23 2.04411 0.00002 0.00004 -0.00006 -0.00001 2.04409 A24 2.04403 0.00006 -0.00007 0.00040 0.00034 2.04437 A25 1.81014 0.00002 0.00021 -0.00043 -0.00021 1.80992 A26 1.58533 -0.00006 0.00007 -0.00105 -0.00098 1.58435 A27 1.78523 -0.00012 -0.00099 -0.00079 -0.00177 1.78346 A28 2.07375 -0.00001 -0.00014 0.00036 0.00023 2.07398 A29 2.08697 0.00004 0.00028 0.00019 0.00047 2.08744 A30 1.99388 0.00005 0.00022 0.00066 0.00087 1.99475 A31 1.55626 0.00006 -0.00007 0.00105 0.00098 1.55725 A32 1.55626 0.00006 -0.00007 0.00105 0.00098 1.55725 A33 1.55629 0.00005 0.00000 0.00070 0.00070 1.55700 A34 1.55629 0.00005 0.00000 0.00070 0.00070 1.55700 D1 1.11353 0.00000 -0.00036 0.00077 0.00042 1.11395 D2 -1.64301 0.00002 -0.00014 0.00079 0.00064 -1.64236 D3 3.08532 -0.00011 -0.00130 -0.00043 -0.00173 3.08359 D4 0.32878 -0.00009 -0.00109 -0.00042 -0.00150 0.32728 D5 -0.60917 0.00007 -0.00052 0.00215 0.00164 -0.60753 D6 2.91748 0.00009 -0.00031 0.00217 0.00186 2.91934 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09412 0.00003 0.00009 -0.00001 0.00008 -2.09404 D9 2.18107 0.00000 -0.00004 -0.00033 -0.00037 2.18070 D10 -2.18107 0.00000 0.00004 0.00033 0.00037 -2.18070 D11 2.00800 0.00002 0.00012 0.00033 0.00045 2.00845 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09412 -0.00003 -0.00009 0.00001 -0.00008 2.09404 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00800 -0.00002 -0.00012 -0.00033 -0.00045 -2.00845 D16 1.85313 -0.00002 0.00026 -0.00104 -0.00078 1.85235 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.81310 0.00015 0.00103 0.00128 0.00231 -1.81079 D19 -1.11348 -0.00001 0.00038 -0.00090 -0.00052 -1.11400 D20 -3.08521 0.00010 0.00134 0.00025 0.00159 -3.08361 D21 0.60914 -0.00005 0.00042 -0.00169 -0.00127 0.60787 D22 1.64305 -0.00002 0.00014 -0.00082 -0.00067 1.64237 D23 -0.32868 0.00009 0.00110 0.00033 0.00144 -0.32725 D24 -2.91752 -0.00006 0.00018 -0.00161 -0.00143 -2.91895 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09416 -0.00002 -0.00014 0.00020 0.00005 2.09421 D27 -2.18107 0.00000 0.00001 0.00046 0.00046 -2.18060 D28 2.18107 0.00000 -0.00001 -0.00046 -0.00046 2.18060 D29 -2.00796 -0.00003 -0.00015 -0.00026 -0.00041 -2.00837 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09416 0.00002 0.00014 -0.00020 -0.00005 -2.09421 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00796 0.00003 0.00015 0.00026 0.00041 2.00837 D34 -1.85300 0.00000 -0.00016 0.00052 0.00037 -1.85263 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.81308 -0.00015 -0.00106 -0.00116 -0.00222 1.81086 D37 1.11348 0.00001 -0.00038 0.00090 0.00052 1.11400 D38 -1.64305 0.00002 -0.00014 0.00082 0.00067 -1.64237 D39 -0.60914 0.00005 -0.00042 0.00169 0.00127 -0.60787 D40 2.91752 0.00006 -0.00018 0.00161 0.00143 2.91895 D41 3.08521 -0.00010 -0.00134 -0.00025 -0.00159 3.08361 D42 0.32868 -0.00009 -0.00110 -0.00033 -0.00144 0.32725 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85300 0.00000 0.00016 -0.00052 -0.00037 1.85263 D45 -1.81308 0.00015 0.00106 0.00116 0.00222 -1.81086 D46 -1.11353 0.00000 0.00036 -0.00077 -0.00042 -1.11395 D47 0.60917 -0.00007 0.00052 -0.00215 -0.00164 0.60753 D48 -3.08532 0.00011 0.00130 0.00043 0.00173 -3.08359 D49 1.64301 -0.00002 0.00014 -0.00079 -0.00064 1.64236 D50 -2.91748 -0.00009 0.00031 -0.00217 -0.00186 -2.91934 D51 -0.32878 0.00009 0.00109 0.00042 0.00150 -0.32728 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85313 0.00002 -0.00026 0.00104 0.00078 -1.85235 D54 1.81310 -0.00015 -0.00103 -0.00128 -0.00231 1.81079 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.002288 0.001800 NO RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-2.598111D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379426 1.172713 1.097420 2 6 0 -0.369548 -0.181454 1.427563 3 6 0 0.695872 -1.017261 1.097289 4 6 0 0.695872 -1.017261 -1.097289 5 6 0 -0.369548 -0.181454 -1.427563 6 6 0 -0.379426 1.172713 -1.097420 7 1 0 -1.254899 1.775017 1.326875 8 1 0 -1.334731 -0.655556 1.612901 9 1 0 -1.334731 -0.655556 -1.612901 10 1 0 0.558097 1.722697 -1.112149 11 1 0 -1.254899 1.775017 -1.326875 12 1 0 0.558097 1.722697 1.112149 13 1 0 0.637028 -2.078291 1.326710 14 1 0 1.704385 -0.611909 1.112290 15 1 0 1.704385 -0.611909 -1.112290 16 1 0 0.637028 -2.078291 -1.326710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393865 0.000000 3 C 2.439724 1.393835 0.000000 4 C 3.281616 2.865061 2.194578 0.000000 5 C 2.865206 2.855127 2.865061 1.393835 0.000000 6 C 2.194840 2.865206 3.281616 2.439724 1.393865 7 H 1.087139 2.149829 3.413947 4.180777 3.492643 8 H 2.126239 1.091192 2.126037 3.405775 3.225023 9 H 3.406026 3.225023 3.405775 2.126037 1.091192 10 H 2.462443 3.307031 3.522494 2.743460 2.141448 11 H 2.646965 3.492643 4.180777 3.413947 2.149829 12 H 1.087037 2.141448 2.743460 3.522494 3.307031 13 H 3.413910 2.149734 1.087144 2.646699 3.492450 14 H 2.743605 2.141469 1.087030 2.462447 3.307165 15 H 3.522778 3.307165 2.462447 1.087030 2.141469 16 H 4.180743 3.492450 2.646699 1.087144 2.149734 6 7 8 9 10 6 C 0.000000 7 H 2.646965 0.000000 8 H 3.406026 2.448646 0.000000 9 H 2.126239 3.815277 3.225801 0.000000 10 H 1.087037 3.039494 4.082251 3.080525 0.000000 11 H 1.087139 2.653749 3.815277 2.448646 1.826417 12 H 2.462443 1.826417 3.080525 4.082251 2.224297 13 H 4.180743 4.292711 2.448247 3.814881 4.516832 14 H 3.522778 3.807995 3.080380 4.082253 3.422351 15 H 2.743605 4.517112 4.082253 3.080380 2.600838 16 H 3.413910 5.046670 3.814881 2.448247 3.807857 11 12 13 14 15 11 H 0.000000 12 H 3.039494 0.000000 13 H 5.046670 3.807857 0.000000 14 H 4.517112 2.600838 1.826337 0.000000 15 H 3.807995 3.422351 3.039448 2.224579 0.000000 16 H 4.292711 4.516832 2.653419 3.039448 1.826337 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 -0.370481 1.175623 1.097420 2 6 0 -0.370481 -0.178580 1.427563 3 6 0 0.688814 -1.022137 1.097289 4 6 0 0.688814 -1.022137 -1.097289 5 6 0 -0.370481 -0.178580 -1.427563 6 6 0 -0.370481 1.175623 -1.097420 7 1 0 -1.241536 1.784297 1.326875 8 1 0 -1.339096 -0.645628 1.612901 9 1 0 -1.339096 -0.645628 -1.612901 10 1 0 0.571029 1.718753 -1.112149 11 1 0 -1.241536 1.784297 -1.326875 12 1 0 0.571029 1.718753 1.112149 13 1 0 0.622231 -2.082709 1.326710 14 1 0 1.700257 -0.624152 1.112290 15 1 0 1.700257 -0.624152 -1.112290 16 1 0 0.622231 -2.082709 -1.326710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4446148 3.5860662 2.2882902 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 225.3614411434 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_Act_Energy_Calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900882 0.000000 0.000000 -0.434063 Ang= -51.45 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) = -234.543070153 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 0.000028651 0.000056988 0.000457839 2 6 -0.000039575 -0.000011089 -0.000216707 3 6 0.000102152 -0.000065422 0.000584691 4 6 0.000102152 -0.000065422 -0.000584691 5 6 -0.000039575 -0.000011089 0.000216707 6 6 0.000028651 0.000056988 -0.000457839 7 1 -0.000027821 0.000008843 -0.000160568 8 1 0.000018045 0.000049544 0.000025161 9 1 0.000018045 0.000049544 -0.000025161 10 1 -0.000017077 -0.000043676 0.000116241 11 1 -0.000027821 0.000008843 0.000160568 12 1 -0.000017077 -0.000043676 -0.000116241 13 1 -0.000018993 -0.000027927 -0.000167176 14 1 -0.000045382 0.000032738 -0.000178313 15 1 -0.000045382 0.000032738 0.000178313 16 1 -0.000018993 -0.000027927 0.000167176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584691 RMS 0.000174247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159846 RMS 0.000044055 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.30D-06 DEPred=-2.60D-06 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 8.4853D-01 3.1512D-02 Trust test= 2.04D+00 RLast= 1.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00613 0.00921 0.01261 0.02449 0.02458 Eigenvalues --- 0.02607 0.03566 0.03697 0.03950 0.04505 Eigenvalues --- 0.04509 0.04837 0.05514 0.06187 0.06900 Eigenvalues --- 0.06927 0.06999 0.07734 0.07799 0.07958 Eigenvalues --- 0.08292 0.08658 0.09102 0.11281 0.15032 Eigenvalues --- 0.15180 0.15328 0.20766 0.33386 0.33716 Eigenvalues --- 0.36435 0.36475 0.36663 0.36713 0.36738 Eigenvalues --- 0.36739 0.36741 0.37079 0.40390 0.46159 Eigenvalues --- 0.47970 0.49285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.66586086D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.81509 -1.18100 -1.47864 0.84455 Iteration 1 RMS(Cart)= 0.00126547 RMS(Int)= 0.00000688 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000577 ClnCor: largest displacement from symmetrization is 4.18D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63402 0.00000 -0.00006 -0.00033 -0.00039 2.63363 R2 4.14765 0.00010 0.01068 -0.00018 0.01050 4.15815 R3 2.05440 -0.00001 -0.00011 -0.00011 -0.00022 2.05418 R4 2.05420 -0.00004 -0.00030 0.00006 -0.00024 2.05396 R5 2.63397 0.00004 0.00002 -0.00022 -0.00021 2.63376 R6 2.06205 -0.00003 -0.00058 0.00038 -0.00021 2.06185 R7 4.14715 0.00016 0.00955 0.00199 0.01154 4.15869 R8 2.05440 -0.00001 -0.00009 -0.00015 -0.00024 2.05416 R9 2.05419 -0.00003 -0.00033 0.00013 -0.00020 2.05399 R10 2.63397 0.00004 0.00002 -0.00022 -0.00021 2.63376 R11 2.05419 -0.00003 -0.00033 0.00013 -0.00020 2.05399 R12 2.05440 -0.00001 -0.00009 -0.00015 -0.00024 2.05416 R13 2.63402 0.00000 -0.00006 -0.00033 -0.00039 2.63363 R14 2.06205 -0.00003 -0.00058 0.00038 -0.00021 2.06185 R15 2.05420 -0.00004 -0.00030 0.00006 -0.00024 2.05396 R16 2.05440 -0.00001 -0.00011 -0.00011 -0.00022 2.05418 R17 4.20331 -0.00001 0.00126 -0.00075 0.00051 4.20382 R18 4.20385 -0.00002 0.00135 -0.00156 -0.00021 4.20364 A1 1.80992 -0.00001 -0.00148 -0.00001 -0.00148 1.80844 A2 2.08744 0.00004 0.00126 0.00017 0.00141 2.08884 A3 2.07398 0.00000 0.00055 0.00041 0.00094 2.07492 A4 1.78346 -0.00007 -0.00344 -0.00044 -0.00388 1.77958 A5 1.58435 -0.00003 -0.00229 -0.00014 -0.00243 1.58192 A6 1.99475 0.00002 0.00202 -0.00028 0.00172 1.99647 A7 2.13159 0.00002 0.00077 -0.00043 0.00034 2.13194 A8 2.04437 -0.00004 0.00019 -0.00025 -0.00006 2.04431 A9 2.04409 0.00003 -0.00002 0.00069 0.00067 2.04476 A10 1.81003 -0.00002 -0.00126 -0.00044 -0.00170 1.80832 A11 2.08732 0.00005 0.00114 0.00053 0.00165 2.08898 A12 2.07407 -0.00001 0.00048 0.00023 0.00070 2.07477 A13 1.78343 -0.00007 -0.00346 -0.00037 -0.00383 1.77960 A14 1.58460 -0.00004 -0.00199 -0.00087 -0.00286 1.58174 A15 1.99462 0.00003 0.00194 0.00009 0.00201 1.99663 A16 1.81003 -0.00002 -0.00126 -0.00044 -0.00170 1.80832 A17 1.58460 -0.00004 -0.00199 -0.00087 -0.00286 1.58174 A18 1.78343 -0.00007 -0.00346 -0.00037 -0.00383 1.77960 A19 2.07407 -0.00001 0.00048 0.00023 0.00070 2.07477 A20 2.08732 0.00005 0.00114 0.00053 0.00165 2.08898 A21 1.99462 0.00003 0.00194 0.00009 0.00201 1.99663 A22 2.13159 0.00002 0.00077 -0.00043 0.00034 2.13194 A23 2.04409 0.00003 -0.00002 0.00069 0.00067 2.04476 A24 2.04437 -0.00004 0.00019 -0.00025 -0.00006 2.04431 A25 1.80992 -0.00001 -0.00148 -0.00001 -0.00148 1.80844 A26 1.58435 -0.00003 -0.00229 -0.00014 -0.00243 1.58192 A27 1.78346 -0.00007 -0.00344 -0.00044 -0.00388 1.77958 A28 2.07398 0.00000 0.00055 0.00041 0.00094 2.07492 A29 2.08744 0.00004 0.00126 0.00017 0.00141 2.08884 A30 1.99475 0.00002 0.00202 -0.00028 0.00172 1.99647 A31 1.55725 0.00003 0.00229 0.00014 0.00243 1.55968 A32 1.55725 0.00003 0.00229 0.00014 0.00243 1.55968 A33 1.55700 0.00004 0.00199 0.00087 0.00286 1.55985 A34 1.55700 0.00004 0.00199 0.00087 0.00286 1.55985 D1 1.11395 0.00002 0.00242 0.00083 0.00325 1.11720 D2 -1.64236 0.00000 -0.00033 0.00064 0.00031 -1.64205 D3 3.08359 -0.00006 -0.00233 0.00036 -0.00197 3.08162 D4 0.32728 -0.00008 -0.00508 0.00017 -0.00492 0.32236 D5 -0.60753 0.00006 0.00584 0.00087 0.00671 -0.60082 D6 2.91934 0.00003 0.00309 0.00067 0.00377 2.92311 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09404 0.00001 0.00033 -0.00038 -0.00005 -2.09409 D9 2.18070 0.00001 -0.00079 -0.00001 -0.00080 2.17990 D10 -2.18070 -0.00001 0.00079 0.00001 0.00080 -2.17990 D11 2.00845 0.00000 0.00111 -0.00037 0.00074 2.00919 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09404 -0.00001 -0.00033 0.00038 0.00005 2.09409 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00845 0.00000 -0.00111 0.00037 -0.00074 -2.00919 D16 1.85235 -0.00002 -0.00293 -0.00002 -0.00295 1.84940 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.81079 0.00009 0.00462 0.00058 0.00521 -1.80558 D19 -1.11400 -0.00001 -0.00253 -0.00062 -0.00314 -1.11714 D20 -3.08361 0.00007 0.00215 -0.00011 0.00205 -3.08156 D21 0.60787 -0.00008 -0.00549 -0.00183 -0.00732 0.60055 D22 1.64237 0.00000 0.00027 -0.00062 -0.00035 1.64202 D23 -0.32725 0.00008 0.00495 -0.00011 0.00484 -0.32240 D24 -2.91895 -0.00007 -0.00269 -0.00183 -0.00453 -2.92348 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09421 -0.00002 -0.00027 -0.00008 -0.00035 2.09386 D27 -2.18060 -0.00001 0.00083 -0.00024 0.00059 -2.18001 D28 2.18060 0.00001 -0.00083 0.00024 -0.00059 2.18001 D29 -2.00837 -0.00001 -0.00110 0.00016 -0.00095 -2.00931 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09421 0.00002 0.00027 0.00008 0.00035 -2.09386 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00837 0.00001 0.00110 -0.00016 0.00095 2.00931 D34 -1.85263 0.00005 0.00252 0.00097 0.00349 -1.84914 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.81086 -0.00010 -0.00451 -0.00080 -0.00532 1.80554 D37 1.11400 0.00001 0.00253 0.00062 0.00314 1.11714 D38 -1.64237 0.00000 -0.00027 0.00062 0.00035 -1.64202 D39 -0.60787 0.00008 0.00549 0.00183 0.00732 -0.60055 D40 2.91895 0.00007 0.00269 0.00183 0.00453 2.92348 D41 3.08361 -0.00007 -0.00215 0.00011 -0.00205 3.08156 D42 0.32725 -0.00008 -0.00495 0.00011 -0.00484 0.32240 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85263 -0.00005 -0.00252 -0.00097 -0.00349 1.84914 D45 -1.81086 0.00010 0.00451 0.00080 0.00532 -1.80554 D46 -1.11395 -0.00002 -0.00242 -0.00083 -0.00325 -1.11720 D47 0.60753 -0.00006 -0.00584 -0.00087 -0.00671 0.60082 D48 -3.08359 0.00006 0.00233 -0.00036 0.00197 -3.08162 D49 1.64236 0.00000 0.00033 -0.00064 -0.00031 1.64205 D50 -2.91934 -0.00003 -0.00309 -0.00067 -0.00377 -2.92311 D51 -0.32728 0.00008 0.00508 -0.00017 0.00492 -0.32236 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85235 0.00002 0.00293 0.00002 0.00295 -1.84940 D54 1.81079 -0.00009 -0.00462 -0.00058 -0.00521 1.80558 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005769 0.001800 NO RMS Displacement 0.001265 0.001200 NO Predicted change in Energy=-7.215823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379048 1.172740 1.100199 2 6 0 -0.370029 -0.181718 1.428285 3 6 0 0.696229 -1.017191 1.100342 4 6 0 0.696229 -1.017191 -1.100342 5 6 0 -0.370029 -0.181718 -1.428285 6 6 0 -0.379048 1.172740 -1.100199 7 1 0 -1.255251 1.775338 1.325508 8 1 0 -1.335464 -0.655450 1.612607 9 1 0 -1.335464 -0.655450 -1.612607 10 1 0 0.558713 1.722130 -1.112284 11 1 0 -1.255251 1.775338 -1.325508 12 1 0 0.558713 1.722130 1.112284 13 1 0 0.637324 -2.078965 1.325668 14 1 0 1.704305 -0.610928 1.112235 15 1 0 1.704305 -0.610928 -1.112235 16 1 0 0.637324 -2.078965 -1.325668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393657 0.000000 3 C 2.439676 1.393724 0.000000 4 C 3.285483 2.868601 2.200684 0.000000 5 C 2.868426 2.856570 2.868601 1.393724 0.000000 6 C 2.200398 2.868426 3.285483 2.439676 1.393657 7 H 1.087025 2.150408 3.414264 4.182254 3.492430 8 H 2.125928 1.091083 2.126276 3.408625 3.225447 9 H 3.408273 3.225447 3.408625 2.126276 1.091083 10 H 2.465017 3.307823 3.523990 2.742797 2.141742 11 H 2.648568 3.492430 4.182254 3.414264 2.150408 12 H 1.086909 2.141742 2.742797 3.523990 3.307823 13 H 3.414298 2.150542 1.087016 2.648841 3.492644 14 H 2.742622 2.141721 1.086926 2.465109 3.307767 15 H 3.523733 3.307767 2.465109 1.086926 2.141721 16 H 4.182275 3.492644 2.648841 1.087016 2.150542 6 7 8 9 10 6 C 0.000000 7 H 2.648568 0.000000 8 H 3.408273 2.448998 0.000000 9 H 2.125928 3.814143 3.225214 0.000000 10 H 1.086909 3.039100 4.082380 3.080766 0.000000 11 H 1.087025 2.651017 3.814143 2.448998 1.827229 12 H 2.465017 1.827229 3.080766 4.082380 2.224568 13 H 4.182275 4.293890 2.449617 3.814675 4.516427 14 H 3.523733 3.807719 3.080998 4.082516 3.421115 15 H 2.742622 4.516174 4.082516 3.080998 2.599142 16 H 3.414298 5.046408 3.814675 2.449617 3.807891 11 12 13 14 15 11 H 0.000000 12 H 3.039100 0.000000 13 H 5.046408 3.807891 0.000000 14 H 4.516174 2.599142 1.827329 0.000000 15 H 3.807719 3.421115 3.039235 2.224469 0.000000 16 H 4.293890 4.516427 2.651336 3.039235 1.827329 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 0.689696 1.021552 1.100199 2 6 0 -0.370894 0.179063 1.428285 3 6 0 -0.370894 -1.175529 1.100342 4 6 0 -0.370894 -1.175529 -1.100342 5 6 0 -0.370894 0.179063 -1.428285 6 6 0 0.689696 1.021552 -1.100199 7 1 0 0.623610 2.082915 1.325508 8 1 0 -1.339240 0.646815 1.612607 9 1 0 -1.339240 0.646815 -1.612607 10 1 0 1.700528 0.622248 -1.112284 11 1 0 0.623610 2.082915 -1.325508 12 1 0 1.700528 0.622248 1.112284 13 1 0 -1.242992 -1.784034 1.325668 14 1 0 0.570645 -1.718458 1.112235 15 1 0 0.570645 -1.718458 -1.112235 16 1 0 -1.242992 -1.784034 -1.325668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4437298 3.5767564 2.2847613 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 225.2600916178 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_Act_Energy_Calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900692 0.000000 0.000000 0.434458 Ang= 51.50 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) = -234.543077610 A.U. after 8 cycles NFock= 8 Conv=0.78D-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 -0.000037848 -0.000051693 0.000236324 2 6 0.000131562 0.000043577 -0.000263533 3 6 -0.000124146 0.000073504 0.000110128 4 6 -0.000124146 0.000073504 -0.000110128 5 6 0.000131562 0.000043577 0.000263533 6 6 -0.000037848 -0.000051693 -0.000236324 7 1 0.000007355 0.000019642 0.000009316 8 1 0.000011719 -0.000048028 0.000053791 9 1 0.000011719 -0.000048028 -0.000053791 10 1 -0.000008677 0.000001502 0.000052017 11 1 0.000007355 0.000019642 -0.000009316 12 1 -0.000008677 0.000001502 -0.000052017 13 1 0.000028706 -0.000006883 0.000017662 14 1 -0.000008670 -0.000031622 0.000005700 15 1 -0.000008670 -0.000031622 -0.000005700 16 1 0.000028706 -0.000006883 -0.000017662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263533 RMS 0.000089557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126902 RMS 0.000030920 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.46D-06 DEPred=-7.22D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 8.4853D-01 9.3685D-02 Trust test= 1.03D+00 RLast= 3.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00612 0.00729 0.01263 0.02447 0.02486 Eigenvalues --- 0.02765 0.03573 0.03732 0.03941 0.04487 Eigenvalues --- 0.04501 0.04819 0.05515 0.06161 0.06908 Eigenvalues --- 0.06934 0.07009 0.07763 0.07787 0.07960 Eigenvalues --- 0.08486 0.08680 0.09102 0.11265 0.15175 Eigenvalues --- 0.15190 0.15314 0.20649 0.33387 0.33718 Eigenvalues --- 0.36435 0.36471 0.36664 0.36713 0.36738 Eigenvalues --- 0.36739 0.36741 0.37124 0.40385 0.46161 Eigenvalues --- 0.47986 0.49782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.91822723D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84823 0.85807 -0.35339 -0.65815 0.30525 Iteration 1 RMS(Cart)= 0.00060151 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000304 ClnCor: largest displacement from symmetrization is 2.05D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63363 -0.00005 -0.00015 -0.00012 -0.00027 2.63336 R2 4.15815 0.00008 0.00467 0.00001 0.00468 4.16283 R3 2.05418 0.00001 -0.00002 -0.00001 -0.00003 2.05415 R4 2.05396 0.00000 -0.00009 0.00005 -0.00004 2.05392 R5 2.63376 -0.00013 -0.00014 -0.00023 -0.00037 2.63339 R6 2.06185 0.00002 -0.00018 0.00021 0.00003 2.06188 R7 4.15869 0.00002 0.00409 -0.00014 0.00394 4.16263 R8 2.05416 0.00001 0.00000 -0.00001 -0.00002 2.05414 R9 2.05399 -0.00002 -0.00010 0.00003 -0.00007 2.05392 R10 2.63376 -0.00013 -0.00014 -0.00023 -0.00037 2.63339 R11 2.05399 -0.00002 -0.00010 0.00003 -0.00007 2.05392 R12 2.05416 0.00001 0.00000 -0.00001 -0.00002 2.05414 R13 2.63363 -0.00005 -0.00015 -0.00012 -0.00027 2.63336 R14 2.06185 0.00002 -0.00018 0.00021 0.00003 2.06188 R15 2.05396 0.00000 -0.00009 0.00005 -0.00004 2.05392 R16 2.05418 0.00001 -0.00002 -0.00001 -0.00003 2.05415 R17 4.20382 0.00000 0.00168 -0.00066 0.00102 4.20484 R18 4.20364 0.00001 0.00184 -0.00075 0.00110 4.20473 A1 1.80844 -0.00003 -0.00085 -0.00006 -0.00091 1.80753 A2 2.08884 0.00002 0.00015 0.00027 0.00041 2.08926 A3 2.07492 0.00001 0.00023 0.00006 0.00028 2.07520 A4 1.77958 0.00002 0.00005 -0.00008 -0.00003 1.77955 A5 1.58192 -0.00002 -0.00073 -0.00016 -0.00089 1.58102 A6 1.99647 -0.00001 0.00046 -0.00019 0.00026 1.99673 A7 2.13194 0.00009 0.00073 0.00000 0.00072 2.13266 A8 2.04431 0.00000 0.00003 0.00019 0.00021 2.04452 A9 2.04476 -0.00008 -0.00015 -0.00005 -0.00020 2.04456 A10 1.80832 -0.00002 -0.00074 -0.00002 -0.00075 1.80757 A11 2.08898 0.00001 0.00007 0.00022 0.00028 2.08926 A12 2.07477 0.00001 0.00024 0.00012 0.00035 2.07512 A13 1.77960 0.00002 0.00005 -0.00008 -0.00003 1.77957 A14 1.58174 0.00000 -0.00055 -0.00015 -0.00069 1.58105 A15 1.99663 -0.00002 0.00037 -0.00023 0.00014 1.99678 A16 1.80832 -0.00002 -0.00074 -0.00002 -0.00075 1.80757 A17 1.58174 0.00000 -0.00055 -0.00015 -0.00069 1.58105 A18 1.77960 0.00002 0.00005 -0.00008 -0.00003 1.77957 A19 2.07477 0.00001 0.00024 0.00012 0.00035 2.07512 A20 2.08898 0.00001 0.00007 0.00022 0.00028 2.08926 A21 1.99663 -0.00002 0.00037 -0.00023 0.00014 1.99678 A22 2.13194 0.00009 0.00073 0.00000 0.00072 2.13266 A23 2.04476 -0.00008 -0.00015 -0.00005 -0.00020 2.04456 A24 2.04431 0.00000 0.00003 0.00019 0.00021 2.04452 A25 1.80844 -0.00003 -0.00085 -0.00006 -0.00091 1.80753 A26 1.58192 -0.00002 -0.00073 -0.00016 -0.00089 1.58102 A27 1.77958 0.00002 0.00005 -0.00008 -0.00003 1.77955 A28 2.07492 0.00001 0.00023 0.00006 0.00028 2.07520 A29 2.08884 0.00002 0.00015 0.00027 0.00041 2.08926 A30 1.99647 -0.00001 0.00046 -0.00019 0.00026 1.99673 A31 1.55968 0.00002 0.00073 0.00016 0.00089 1.56057 A32 1.55968 0.00002 0.00073 0.00016 0.00089 1.56057 A33 1.55985 0.00000 0.00055 0.00015 0.00069 1.56055 A34 1.55985 0.00000 0.00055 0.00015 0.00069 1.56055 D1 1.11720 0.00000 0.00124 0.00008 0.00132 1.11852 D2 -1.64205 -0.00003 -0.00048 -0.00031 -0.00079 -1.64284 D3 3.08162 0.00001 0.00077 0.00007 0.00083 3.08245 D4 0.32236 -0.00002 -0.00095 -0.00032 -0.00127 0.32109 D5 -0.60082 0.00004 0.00253 0.00029 0.00283 -0.59799 D6 2.92311 0.00001 0.00082 -0.00010 0.00072 2.92383 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09409 0.00000 0.00011 -0.00001 0.00010 -2.09399 D9 2.17990 0.00001 -0.00019 0.00024 0.00006 2.17996 D10 -2.17990 -0.00001 0.00019 -0.00024 -0.00006 -2.17996 D11 2.00919 -0.00001 0.00030 -0.00025 0.00005 2.00924 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09409 0.00000 -0.00011 0.00001 -0.00010 2.09399 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00919 0.00001 -0.00030 0.00025 -0.00005 -2.00924 D16 1.84940 -0.00005 -0.00136 -0.00015 -0.00152 1.84788 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80558 -0.00001 0.00023 0.00019 0.00042 -1.80516 D19 -1.11714 -0.00001 -0.00130 -0.00010 -0.00140 -1.11854 D20 -3.08156 -0.00002 -0.00086 -0.00009 -0.00095 -3.08251 D21 0.60055 -0.00002 -0.00230 -0.00025 -0.00255 0.59800 D22 1.64202 0.00003 0.00046 0.00034 0.00080 1.64281 D23 -0.32240 0.00002 0.00089 0.00034 0.00124 -0.32116 D24 -2.92348 0.00002 -0.00055 0.00019 -0.00036 -2.92384 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09386 0.00001 -0.00003 0.00008 0.00005 2.09391 D27 -2.18001 -0.00001 0.00023 -0.00020 0.00003 -2.17998 D28 2.18001 0.00001 -0.00023 0.00020 -0.00003 2.17998 D29 -2.00931 0.00002 -0.00026 0.00028 0.00002 -2.00929 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09386 -0.00001 0.00003 -0.00008 -0.00005 -2.09391 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00931 -0.00002 0.00026 -0.00028 -0.00002 2.00929 D34 -1.84914 0.00002 0.00112 0.00009 0.00121 -1.84792 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80554 0.00001 -0.00016 -0.00019 -0.00034 1.80520 D37 1.11714 0.00001 0.00130 0.00010 0.00140 1.11854 D38 -1.64202 -0.00003 -0.00046 -0.00034 -0.00080 -1.64281 D39 -0.60055 0.00002 0.00230 0.00025 0.00255 -0.59800 D40 2.92348 -0.00002 0.00055 -0.00019 0.00036 2.92384 D41 3.08156 0.00002 0.00086 0.00009 0.00095 3.08251 D42 0.32240 -0.00002 -0.00089 -0.00034 -0.00124 0.32116 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84914 -0.00002 -0.00112 -0.00009 -0.00121 1.84792 D45 -1.80554 -0.00001 0.00016 0.00019 0.00034 -1.80520 D46 -1.11720 0.00000 -0.00124 -0.00008 -0.00132 -1.11852 D47 0.60082 -0.00004 -0.00253 -0.00029 -0.00283 0.59799 D48 -3.08162 -0.00001 -0.00077 -0.00007 -0.00083 -3.08245 D49 1.64205 0.00003 0.00048 0.00031 0.00079 1.64284 D50 -2.92311 -0.00001 -0.00082 0.00010 -0.00072 -2.92383 D51 -0.32236 0.00002 0.00095 0.00032 0.00127 -0.32109 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84940 0.00005 0.00136 0.00015 0.00152 -1.84788 D54 1.80558 0.00001 -0.00023 -0.00019 -0.00042 1.80516 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002340 0.001800 NO RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-1.167931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379098 1.172883 1.101437 2 6 0 -0.370072 -0.181733 1.428260 3 6 0 0.696241 -1.017226 1.101385 4 6 0 0.696241 -1.017226 -1.101385 5 6 0 -0.370072 -0.181733 -1.428260 6 6 0 -0.379098 1.172883 -1.101437 7 1 0 -1.255265 1.775523 1.326710 8 1 0 -1.335360 -0.655661 1.612941 9 1 0 -1.335360 -0.655661 -1.612941 10 1 0 0.558709 1.722176 -1.112553 11 1 0 -1.255265 1.775523 -1.326710 12 1 0 0.558709 1.722176 1.112553 13 1 0 0.637322 -2.078996 1.326674 14 1 0 1.704303 -0.611011 1.112525 15 1 0 1.704303 -0.611011 -1.112525 16 1 0 0.637322 -2.078996 -1.326674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393513 0.000000 3 C 2.439863 1.393527 0.000000 4 C 3.287151 2.869526 2.202771 0.000000 5 C 2.869570 2.856520 2.869526 1.393527 0.000000 6 C 2.202875 2.869570 3.287151 2.439863 1.393513 7 H 1.087011 2.150519 3.414468 4.183715 3.493462 8 H 2.125946 1.091099 2.125987 3.409648 3.225724 9 H 3.409672 3.225724 3.409648 2.125987 1.091099 10 H 2.466365 3.308056 3.524877 2.742874 2.141768 11 H 2.650800 3.493462 4.183715 3.414468 2.150519 12 H 1.086889 2.141768 2.742874 3.524877 3.308056 13 H 3.414463 2.150528 1.087006 2.650717 3.493439 14 H 2.742802 2.141729 1.086887 2.466292 3.308005 15 H 3.524836 3.308005 2.466292 1.086887 2.141729 16 H 4.183725 3.493439 2.650717 1.087006 2.150528 6 7 8 9 10 6 C 0.000000 7 H 2.650800 0.000000 8 H 3.409672 2.449286 0.000000 9 H 2.125946 3.815576 3.225883 0.000000 10 H 1.086889 3.040288 4.082882 3.080908 0.000000 11 H 1.087011 2.653420 3.815576 2.449286 1.827351 12 H 2.466365 1.827351 3.080908 4.082882 2.225107 13 H 4.183725 4.294089 2.449348 3.815586 4.517180 14 H 3.524836 3.807948 3.080903 4.082856 3.421567 15 H 2.742802 4.517129 4.082856 3.080903 2.599259 16 H 3.414463 5.047737 3.815586 2.449348 3.808009 11 12 13 14 15 11 H 0.000000 12 H 3.040288 0.000000 13 H 5.047737 3.808009 0.000000 14 H 4.517129 2.599259 1.827372 0.000000 15 H 3.807948 3.421567 3.040250 2.225049 0.000000 16 H 4.294089 4.517180 2.653349 3.040250 1.827372 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 0.177033 1.219927 1.101437 2 6 0 -0.411895 -0.000004 1.428260 3 6 0 0.177033 -1.219936 1.101385 4 6 0 0.177033 -1.219936 -1.101385 5 6 0 -0.411895 -0.000004 -1.428260 6 6 0 0.177033 1.219927 -1.101437 7 1 0 -0.343840 2.147038 1.326710 8 1 0 -1.487250 0.000020 1.612941 9 1 0 -1.487250 0.000020 -1.612941 10 1 0 1.260936 1.299665 -1.112553 11 1 0 -0.343840 2.147038 -1.326710 12 1 0 1.260936 1.299665 1.112553 13 1 0 -0.343817 -2.147052 1.326674 14 1 0 1.260940 -1.299594 1.112525 15 1 0 1.260940 -1.299594 -1.112525 16 1 0 -0.343817 -2.147052 -1.326674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4431784 3.5733131 2.2832270 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 225.2200116926 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_Act_Energy_Calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974823 0.000000 0.000000 -0.222980 Ang= -25.77 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) = -234.543091589 A.U. after 7 cycles NFock= 7 Conv=0.88D-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 -0.000019726 -0.000080687 0.000171319 2 6 0.000106363 0.000057755 -0.000260349 3 6 -0.000077508 0.000040679 0.000159939 4 6 -0.000077508 0.000040679 -0.000159939 5 6 0.000106363 0.000057755 0.000260349 6 6 -0.000019726 -0.000080687 -0.000171319 7 1 0.000002934 0.000002620 0.000004925 8 1 -0.000001275 -0.000003323 0.000082202 9 1 -0.000001275 -0.000003323 -0.000082202 10 1 -0.000015216 0.000005534 0.000002856 11 1 0.000002934 0.000002620 -0.000004925 12 1 -0.000015216 0.000005534 -0.000002856 13 1 0.000005958 -0.000001404 0.000005773 14 1 -0.000001530 -0.000021174 -0.000000304 15 1 -0.000001530 -0.000021174 0.000000304 16 1 0.000005958 -0.000001404 -0.000005773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260349 RMS 0.000081528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091390 RMS 0.000027616 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.40D-05 DEPred=-1.17D-06 R= 1.20D+01 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 8.4853D-01 3.1204D-02 Trust test= 1.20D+01 RLast= 1.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00612 0.01263 0.02446 0.02598 Eigenvalues --- 0.02731 0.03589 0.03935 0.04088 0.04484 Eigenvalues --- 0.04508 0.04815 0.05514 0.06056 0.06934 Eigenvalues --- 0.07009 0.07583 0.07730 0.07959 0.07961 Eigenvalues --- 0.08688 0.08849 0.09646 0.11264 0.15199 Eigenvalues --- 0.15308 0.19169 0.20617 0.33389 0.33720 Eigenvalues --- 0.36435 0.36559 0.36663 0.36738 0.36738 Eigenvalues --- 0.36739 0.36909 0.37298 0.40379 0.46162 Eigenvalues --- 0.48925 0.52892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.09357940D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63994 0.52958 0.29488 -0.23321 -0.23119 Iteration 1 RMS(Cart)= 0.00083362 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000418 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63336 -0.00009 -0.00034 -0.00009 -0.00043 2.63293 R2 4.16283 0.00007 0.00599 0.00040 0.00639 4.16922 R3 2.05415 0.00000 -0.00010 0.00004 -0.00006 2.05409 R4 2.05392 -0.00001 -0.00007 0.00000 -0.00007 2.05385 R5 2.63339 -0.00009 -0.00026 -0.00019 -0.00045 2.63293 R6 2.06188 0.00002 -0.00011 0.00012 0.00002 2.06189 R7 4.16263 0.00006 0.00601 -0.00008 0.00593 4.16856 R8 2.05414 0.00000 -0.00010 0.00004 -0.00006 2.05409 R9 2.05392 -0.00001 -0.00006 -0.00002 -0.00008 2.05384 R10 2.63339 -0.00009 -0.00026 -0.00019 -0.00045 2.63293 R11 2.05392 -0.00001 -0.00006 -0.00002 -0.00008 2.05384 R12 2.05414 0.00000 -0.00010 0.00004 -0.00006 2.05409 R13 2.63336 -0.00009 -0.00034 -0.00009 -0.00043 2.63293 R14 2.06188 0.00002 -0.00011 0.00012 0.00002 2.06189 R15 2.05392 -0.00001 -0.00007 0.00000 -0.00007 2.05385 R16 2.05415 0.00000 -0.00010 0.00004 -0.00006 2.05409 R17 4.20484 0.00002 0.00206 -0.00038 0.00168 4.20652 R18 4.20473 0.00002 0.00199 -0.00034 0.00164 4.20638 A1 1.80753 -0.00002 -0.00101 -0.00013 -0.00114 1.80639 A2 2.08926 0.00000 0.00009 0.00034 0.00042 2.08967 A3 2.07520 0.00001 0.00047 -0.00001 0.00045 2.07565 A4 1.77955 0.00002 0.00002 -0.00017 -0.00016 1.77939 A5 1.58102 -0.00001 -0.00096 -0.00019 -0.00115 1.57988 A6 1.99673 -0.00001 0.00050 -0.00010 0.00040 1.99713 A7 2.13266 0.00008 0.00059 0.00036 0.00093 2.13359 A8 2.04452 -0.00003 -0.00006 0.00019 0.00012 2.04464 A9 2.04456 -0.00004 0.00011 -0.00017 -0.00007 2.04449 A10 1.80757 -0.00002 -0.00102 -0.00003 -0.00105 1.80652 A11 2.08926 0.00000 0.00012 0.00023 0.00035 2.08960 A12 2.07512 0.00002 0.00040 0.00009 0.00048 2.07560 A13 1.77957 0.00002 0.00004 -0.00019 -0.00015 1.77942 A14 1.58105 -0.00001 -0.00098 -0.00006 -0.00104 1.58000 A15 1.99678 -0.00001 0.00054 -0.00020 0.00033 1.99711 A16 1.80757 -0.00002 -0.00102 -0.00003 -0.00105 1.80652 A17 1.58105 -0.00001 -0.00098 -0.00006 -0.00104 1.58000 A18 1.77957 0.00002 0.00004 -0.00019 -0.00015 1.77942 A19 2.07512 0.00002 0.00040 0.00009 0.00048 2.07560 A20 2.08926 0.00000 0.00012 0.00023 0.00035 2.08960 A21 1.99678 -0.00001 0.00054 -0.00020 0.00033 1.99711 A22 2.13266 0.00008 0.00059 0.00036 0.00093 2.13359 A23 2.04456 -0.00004 0.00011 -0.00017 -0.00007 2.04449 A24 2.04452 -0.00003 -0.00006 0.00019 0.00012 2.04464 A25 1.80753 -0.00002 -0.00101 -0.00013 -0.00114 1.80639 A26 1.58102 -0.00001 -0.00096 -0.00019 -0.00115 1.57988 A27 1.77955 0.00002 0.00002 -0.00017 -0.00016 1.77939 A28 2.07520 0.00001 0.00047 -0.00001 0.00045 2.07565 A29 2.08926 0.00000 0.00009 0.00034 0.00042 2.08967 A30 1.99673 -0.00001 0.00050 -0.00010 0.00040 1.99713 A31 1.56057 0.00001 0.00096 0.00019 0.00115 1.56171 A32 1.56057 0.00001 0.00096 0.00019 0.00115 1.56171 A33 1.56055 0.00001 0.00098 0.00006 0.00104 1.56159 A34 1.56055 0.00001 0.00098 0.00006 0.00104 1.56159 D1 1.11852 0.00000 0.00183 -0.00006 0.00177 1.12029 D2 -1.64284 -0.00004 -0.00001 -0.00113 -0.00115 -1.64399 D3 3.08245 0.00001 0.00117 -0.00020 0.00097 3.08342 D4 0.32109 -0.00003 -0.00068 -0.00128 -0.00195 0.31914 D5 -0.59799 0.00002 0.00342 0.00024 0.00366 -0.59433 D6 2.92383 -0.00001 0.00157 -0.00083 0.00075 2.92458 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09399 -0.00001 -0.00004 0.00008 0.00003 -2.09395 D9 2.17996 0.00000 -0.00033 0.00024 -0.00009 2.17987 D10 -2.17996 0.00000 0.00033 -0.00024 0.00009 -2.17987 D11 2.00924 -0.00001 0.00029 -0.00016 0.00012 2.00936 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09399 0.00001 0.00004 -0.00008 -0.00003 2.09395 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00924 0.00001 -0.00029 0.00016 -0.00012 -2.00936 D16 1.84788 -0.00003 -0.00164 -0.00026 -0.00190 1.84598 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80516 -0.00001 0.00037 0.00029 0.00066 -1.80450 D19 -1.11854 0.00000 -0.00183 0.00001 -0.00182 -1.12036 D20 -3.08251 -0.00001 -0.00120 0.00015 -0.00105 -3.08357 D21 0.59800 -0.00002 -0.00347 -0.00005 -0.00352 0.59447 D22 1.64281 0.00004 -0.00002 0.00116 0.00114 1.64395 D23 -0.32116 0.00003 0.00061 0.00129 0.00190 -0.31926 D24 -2.92384 0.00002 -0.00166 0.00109 -0.00057 -2.92440 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09391 0.00001 -0.00003 0.00007 0.00005 2.09396 D27 -2.17998 0.00000 0.00029 -0.00017 0.00012 -2.17986 D28 2.17998 0.00000 -0.00029 0.00017 -0.00012 2.17986 D29 -2.00929 0.00001 -0.00032 0.00024 -0.00008 -2.00937 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09391 -0.00001 0.00003 -0.00007 -0.00005 -2.09396 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00929 -0.00001 0.00032 -0.00024 0.00008 2.00937 D34 -1.84792 0.00003 0.00168 0.00005 0.00173 -1.84619 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80520 0.00001 -0.00035 -0.00026 -0.00061 1.80458 D37 1.11854 0.00000 0.00183 -0.00001 0.00182 1.12036 D38 -1.64281 -0.00004 0.00002 -0.00116 -0.00114 -1.64395 D39 -0.59800 0.00002 0.00347 0.00005 0.00352 -0.59447 D40 2.92384 -0.00002 0.00166 -0.00109 0.00057 2.92440 D41 3.08251 0.00001 0.00120 -0.00015 0.00105 3.08357 D42 0.32116 -0.00003 -0.00061 -0.00129 -0.00190 0.31926 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84792 -0.00003 -0.00168 -0.00005 -0.00173 1.84619 D45 -1.80520 -0.00001 0.00035 0.00026 0.00061 -1.80458 D46 -1.11852 0.00000 -0.00183 0.00006 -0.00177 -1.12029 D47 0.59799 -0.00002 -0.00342 -0.00024 -0.00366 0.59433 D48 -3.08245 -0.00001 -0.00117 0.00020 -0.00097 -3.08342 D49 1.64284 0.00004 0.00001 0.00113 0.00115 1.64399 D50 -2.92383 0.00001 -0.00157 0.00083 -0.00075 -2.92458 D51 -0.32109 0.00003 0.00068 0.00128 0.00195 -0.31914 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84788 0.00003 0.00164 0.00026 0.00190 -1.84598 D54 1.80516 0.00001 -0.00037 -0.00029 -0.00066 1.80450 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003194 0.001800 NO RMS Displacement 0.000834 0.001200 YES Predicted change in Energy=-2.073540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379122 1.173026 1.103128 2 6 0 -0.370105 -0.181743 1.428353 3 6 0 0.696306 -1.017287 1.102954 4 6 0 0.696306 -1.017287 -1.102954 5 6 0 -0.370105 -0.181743 -1.428353 6 6 0 -0.379122 1.173026 -1.103128 7 1 0 -1.255341 1.775595 1.328228 8 1 0 -1.335263 -0.655734 1.613606 9 1 0 -1.335263 -0.655734 -1.613606 10 1 0 0.558685 1.722268 -1.112998 11 1 0 -1.255341 1.775595 -1.328228 12 1 0 0.558685 1.722268 1.112998 13 1 0 0.637270 -2.079054 1.328079 14 1 0 1.704349 -0.611115 1.112959 15 1 0 1.704349 -0.611115 -1.112959 16 1 0 0.637270 -2.079054 -1.328079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393288 0.000000 3 C 2.440085 1.393287 0.000000 4 C 3.289500 2.871042 2.205908 0.000000 5 C 2.871215 2.856706 2.871042 1.393287 0.000000 6 C 2.206255 2.871215 3.289500 2.440085 1.393288 7 H 1.086978 2.150544 3.414654 4.185661 3.494790 8 H 2.125831 1.091108 2.125737 3.411406 3.226408 9 H 3.411629 3.226408 3.411406 2.125737 1.091108 10 H 2.468271 3.308531 3.526265 2.743027 2.141812 11 H 2.653741 3.494790 4.185661 3.414654 2.150544 12 H 1.086852 2.141812 2.743027 3.526265 3.308531 13 H 3.414628 2.150500 1.086976 2.653443 3.494640 14 H 2.743011 2.141774 1.086843 2.468076 3.308472 15 H 3.526337 3.308472 2.468076 1.086843 2.141774 16 H 4.185671 3.494640 2.653443 1.086976 2.150500 6 7 8 9 10 6 C 0.000000 7 H 2.653741 0.000000 8 H 3.411629 2.449324 0.000000 9 H 2.125831 3.817347 3.227212 0.000000 10 H 1.086852 3.041895 4.083663 3.080997 0.000000 11 H 1.086978 2.656457 3.817347 2.449324 1.827529 12 H 2.468271 1.827529 3.080997 4.083663 2.225997 13 H 4.185671 4.294217 2.449134 3.817099 4.518306 14 H 3.526337 3.808214 3.080890 4.083552 3.422296 15 H 2.743011 4.518357 4.083552 3.080890 2.599466 16 H 3.414628 5.049383 3.817099 2.449134 3.808213 11 12 13 14 15 11 H 0.000000 12 H 3.041895 0.000000 13 H 5.049383 3.808213 0.000000 14 H 4.518357 2.599466 1.827506 0.000000 15 H 3.808214 3.422296 3.041738 2.225918 0.000000 16 H 4.294217 4.518306 2.656158 3.041738 1.827506 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 -0.370965 1.175698 1.103128 2 6 0 -0.370965 -0.179102 1.428353 3 6 0 0.689861 -1.021724 1.102954 4 6 0 0.689861 -1.021724 -1.102954 5 6 0 -0.370965 -0.179102 -1.428353 6 6 0 -0.370965 1.175698 -1.103128 7 1 0 -1.243155 1.784085 1.328228 8 1 0 -1.339257 -0.646658 1.613606 9 1 0 -1.339257 -0.646658 -1.613606 10 1 0 0.570477 1.718686 -1.112998 11 1 0 -1.243155 1.784085 -1.328228 12 1 0 0.570477 1.718686 1.112998 13 1 0 0.623761 -2.083075 1.328079 14 1 0 1.700586 -0.622270 1.112959 15 1 0 1.700586 -0.622270 -1.112959 16 1 0 0.623761 -2.083075 -1.328079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4425385 3.5681684 2.2809817 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 225.1615198159 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_Act_Energy_Calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974820 0.000000 0.000000 -0.222991 Ang= -25.77 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) = -234.543078936 A.U. after 8 cycles NFock= 8 Conv=0.29D-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 0.000012986 -0.000018735 -0.000105688 2 6 -0.000023355 -0.000010785 0.000044043 3 6 0.000012351 -0.000005956 0.000001306 4 6 0.000012351 -0.000005956 -0.000001306 5 6 -0.000023355 -0.000010785 -0.000044043 6 6 0.000012986 -0.000018735 0.000105688 7 1 -0.000000213 0.000006191 -0.000004385 8 1 -0.000014137 0.000024323 0.000012915 9 1 -0.000014137 0.000024323 -0.000012915 10 1 -0.000000522 0.000014404 -0.000021790 11 1 -0.000000213 0.000006191 0.000004385 12 1 -0.000000522 0.000014404 0.000021790 13 1 -0.000001112 -0.000006491 -0.000010015 14 1 0.000014002 -0.000002951 -0.000026097 15 1 0.000014002 -0.000002951 0.000026097 16 1 -0.000001112 -0.000006491 0.000010015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105688 RMS 0.000026777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042978 RMS 0.000010914 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.27D-05 DEPred=-2.07D-06 R=-6.10D+00 Trust test=-6.10D+00 RLast= 1.44D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00572 0.00612 0.01146 0.01264 0.02444 Eigenvalues --- 0.03094 0.03590 0.03927 0.04021 0.04480 Eigenvalues --- 0.04504 0.04811 0.05512 0.06152 0.06935 Eigenvalues --- 0.07009 0.07615 0.07766 0.07962 0.07996 Eigenvalues --- 0.08700 0.08872 0.09639 0.11262 0.15210 Eigenvalues --- 0.15300 0.19283 0.20447 0.33391 0.33722 Eigenvalues --- 0.35964 0.36435 0.36591 0.36738 0.36738 Eigenvalues --- 0.36739 0.36885 0.37446 0.40373 0.46164 Eigenvalues --- 0.49118 0.52978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.56367520D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78273 -0.48376 0.67515 0.06544 -0.03954 Iteration 1 RMS(Cart)= 0.00074911 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000070 ClnCor: largest displacement from symmetrization is 1.19D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 0.00001 0.00029 -0.00001 0.00028 2.63322 R2 4.16922 -0.00004 -0.00479 -0.00060 -0.00540 4.16382 R3 2.05409 0.00000 0.00003 0.00000 0.00003 2.05412 R4 2.05385 0.00000 0.00005 -0.00003 0.00002 2.05387 R5 2.63293 0.00004 0.00036 -0.00008 0.00029 2.63322 R6 2.06189 0.00000 -0.00003 0.00000 -0.00002 2.06187 R7 4.16856 0.00001 -0.00424 -0.00068 -0.00492 4.16364 R8 2.05409 0.00000 0.00003 0.00000 0.00003 2.05412 R9 2.05384 0.00001 0.00007 -0.00004 0.00003 2.05387 R10 2.63293 0.00004 0.00036 -0.00008 0.00029 2.63322 R11 2.05384 0.00001 0.00007 -0.00004 0.00003 2.05387 R12 2.05409 0.00000 0.00003 0.00000 0.00003 2.05412 R13 2.63293 0.00001 0.00029 -0.00001 0.00028 2.63322 R14 2.06189 0.00000 -0.00003 0.00000 -0.00002 2.06187 R15 2.05385 0.00000 0.00005 -0.00003 0.00002 2.05387 R16 2.05409 0.00000 0.00003 0.00000 0.00003 2.05412 R17 4.20652 -0.00001 -0.00110 -0.00072 -0.00182 4.20470 R18 4.20638 -0.00002 -0.00113 -0.00074 -0.00187 4.20451 A1 1.80639 0.00001 0.00091 0.00004 0.00095 1.80734 A2 2.08967 0.00000 -0.00040 0.00019 -0.00021 2.08946 A3 2.07565 0.00000 -0.00031 -0.00002 -0.00032 2.07532 A4 1.77939 -0.00001 0.00009 -0.00016 -0.00007 1.77932 A5 1.57988 0.00001 0.00090 -0.00003 0.00087 1.58075 A6 1.99713 0.00000 -0.00028 -0.00010 -0.00038 1.99675 A7 2.13359 -0.00002 -0.00073 0.00009 -0.00064 2.13295 A8 2.04464 -0.00001 -0.00016 0.00010 -0.00006 2.04458 A9 2.04449 0.00003 0.00014 -0.00007 0.00007 2.04457 A10 1.80652 0.00000 0.00080 0.00006 0.00086 1.80738 A11 2.08960 0.00000 -0.00030 0.00016 -0.00014 2.08946 A12 2.07560 0.00000 -0.00036 0.00005 -0.00031 2.07529 A13 1.77942 0.00000 0.00008 -0.00017 -0.00008 1.77933 A14 1.58000 -0.00001 0.00076 -0.00001 0.00074 1.58075 A15 1.99711 0.00000 -0.00019 -0.00015 -0.00035 1.99676 A16 1.80652 0.00000 0.00080 0.00006 0.00086 1.80738 A17 1.58000 -0.00001 0.00076 -0.00001 0.00074 1.58075 A18 1.77942 0.00000 0.00008 -0.00017 -0.00008 1.77933 A19 2.07560 0.00000 -0.00036 0.00005 -0.00031 2.07529 A20 2.08960 0.00000 -0.00030 0.00016 -0.00014 2.08946 A21 1.99711 0.00000 -0.00019 -0.00015 -0.00035 1.99676 A22 2.13359 -0.00002 -0.00073 0.00009 -0.00064 2.13295 A23 2.04449 0.00003 0.00014 -0.00007 0.00007 2.04457 A24 2.04464 -0.00001 -0.00016 0.00010 -0.00006 2.04458 A25 1.80639 0.00001 0.00091 0.00004 0.00095 1.80734 A26 1.57988 0.00001 0.00090 -0.00003 0.00087 1.58075 A27 1.77939 -0.00001 0.00009 -0.00016 -0.00007 1.77932 A28 2.07565 0.00000 -0.00031 -0.00002 -0.00032 2.07532 A29 2.08967 0.00000 -0.00040 0.00019 -0.00021 2.08946 A30 1.99713 0.00000 -0.00028 -0.00010 -0.00038 1.99675 A31 1.56171 -0.00001 -0.00090 0.00003 -0.00087 1.56084 A32 1.56171 -0.00001 -0.00090 0.00003 -0.00087 1.56084 A33 1.56159 0.00001 -0.00076 0.00001 -0.00074 1.56085 A34 1.56159 0.00001 -0.00076 0.00001 -0.00074 1.56085 D1 1.12029 0.00000 -0.00138 -0.00016 -0.00154 1.11876 D2 -1.64399 0.00000 0.00082 -0.00051 0.00031 -1.64368 D3 3.08342 0.00000 -0.00081 -0.00024 -0.00105 3.08236 D4 0.31914 0.00000 0.00138 -0.00059 0.00079 0.31993 D5 -0.59433 -0.00002 -0.00289 -0.00014 -0.00303 -0.59736 D6 2.92458 -0.00002 -0.00069 -0.00049 -0.00118 2.92339 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09395 -0.00001 -0.00007 0.00002 -0.00005 -2.09401 D9 2.17987 0.00000 -0.00001 0.00015 0.00014 2.18001 D10 -2.17987 0.00000 0.00001 -0.00015 -0.00014 -2.18001 D11 2.00936 0.00000 -0.00006 -0.00013 -0.00019 2.00917 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09395 0.00001 0.00007 -0.00002 0.00005 2.09401 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00936 0.00000 0.00006 0.00013 0.00019 -2.00917 D16 1.84598 0.00002 0.00152 0.00002 0.00155 1.84753 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80450 0.00000 -0.00048 0.00020 -0.00028 -1.80478 D19 -1.12036 0.00001 0.00143 0.00015 0.00158 -1.11877 D20 -3.08357 0.00001 0.00091 0.00024 0.00114 -3.08242 D21 0.59447 0.00000 0.00269 0.00018 0.00288 0.59735 D22 1.64395 0.00000 -0.00082 0.00053 -0.00029 1.64367 D23 -0.31926 0.00000 -0.00135 0.00062 -0.00073 -0.31999 D24 -2.92440 -0.00001 0.00044 0.00057 0.00100 -2.92340 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09396 0.00000 -0.00003 0.00005 0.00002 2.09398 D27 -2.17986 0.00000 -0.00004 -0.00013 -0.00017 -2.18003 D28 2.17986 0.00000 0.00004 0.00013 0.00017 2.18003 D29 -2.00937 0.00000 0.00001 0.00018 0.00019 -2.00918 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09396 0.00000 0.00003 -0.00005 -0.00002 -2.09398 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00937 0.00000 -0.00001 -0.00018 -0.00019 2.00918 D34 -1.84619 0.00000 -0.00130 -0.00007 -0.00137 -1.84756 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80458 -0.00001 0.00042 -0.00021 0.00022 1.80480 D37 1.12036 -0.00001 -0.00143 -0.00015 -0.00158 1.11877 D38 -1.64395 0.00000 0.00082 -0.00053 0.00029 -1.64367 D39 -0.59447 0.00000 -0.00269 -0.00018 -0.00288 -0.59735 D40 2.92440 0.00001 -0.00044 -0.00057 -0.00100 2.92340 D41 3.08357 -0.00001 -0.00091 -0.00024 -0.00114 3.08242 D42 0.31926 0.00000 0.00135 -0.00062 0.00073 0.31999 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84619 0.00000 0.00130 0.00007 0.00137 1.84756 D45 -1.80458 0.00001 -0.00042 0.00021 -0.00022 -1.80480 D46 -1.12029 0.00000 0.00138 0.00016 0.00154 -1.11876 D47 0.59433 0.00002 0.00289 0.00014 0.00303 0.59736 D48 -3.08342 0.00000 0.00081 0.00024 0.00105 -3.08236 D49 1.64399 0.00000 -0.00082 0.00051 -0.00031 1.64368 D50 -2.92458 0.00002 0.00069 0.00049 0.00118 -2.92339 D51 -0.31914 0.00000 -0.00138 0.00059 -0.00079 -0.31993 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84598 -0.00002 -0.00152 -0.00002 -0.00155 -1.84753 D54 1.80450 0.00000 0.00048 -0.00020 0.00028 1.80478 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002841 0.001800 NO RMS Displacement 0.000749 0.001200 YES Predicted change in Energy=-2.260532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379134 1.172910 1.101700 2 6 0 -0.370006 -0.181695 1.428248 3 6 0 0.696228 -1.017249 1.101652 4 6 0 0.696228 -1.017249 -1.101652 5 6 0 -0.370006 -0.181695 -1.428248 6 6 0 -0.379134 1.172910 -1.101700 7 1 0 -1.255347 1.775547 1.326725 8 1 0 -1.335165 -0.655600 1.613643 9 1 0 -1.335165 -0.655600 -1.613643 10 1 0 0.558601 1.722280 -1.112516 11 1 0 -1.255347 1.775547 -1.326725 12 1 0 0.558601 1.722280 1.112516 13 1 0 0.637278 -2.079056 1.326691 14 1 0 1.704323 -0.611182 1.112465 15 1 0 1.704323 -0.611182 -1.112465 16 1 0 0.637278 -2.079056 -1.326691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393439 0.000000 3 C 2.439918 1.393439 0.000000 4 C 3.287546 2.869738 2.203303 0.000000 5 C 2.869787 2.856496 2.869738 1.393439 0.000000 6 C 2.203400 2.869787 3.287546 2.439918 1.393439 7 H 1.086994 2.150565 3.414529 4.183941 3.493494 8 H 2.125919 1.091096 2.125908 3.410304 3.226332 9 H 3.410357 3.226332 3.410304 2.125908 1.091096 10 H 2.466558 3.308007 3.525124 2.743005 2.141755 11 H 2.651069 3.493494 4.183941 3.414529 2.150565 12 H 1.086863 2.141755 2.743005 3.525124 3.308007 13 H 3.414528 2.150562 1.086993 2.650992 3.493464 14 H 2.742971 2.141732 1.086859 2.466467 3.307948 15 H 3.525096 3.307948 2.466467 1.086859 2.141732 16 H 4.183953 3.493464 2.650992 1.086993 2.150562 6 7 8 9 10 6 C 0.000000 7 H 2.651069 0.000000 8 H 3.410357 2.449320 0.000000 9 H 2.125919 3.816099 3.227285 0.000000 10 H 1.086863 3.040253 4.083210 3.080875 0.000000 11 H 1.086994 2.653450 3.816099 2.449320 1.827328 12 H 2.466558 1.827328 3.080875 4.083210 2.225033 13 H 4.183953 4.294182 2.449306 3.816061 4.517309 14 H 3.525096 3.808152 3.080850 4.083151 3.421734 15 H 2.742971 4.517274 4.083151 3.080850 2.599562 16 H 3.414528 5.047832 3.816061 2.449306 3.808177 11 12 13 14 15 11 H 0.000000 12 H 3.040253 0.000000 13 H 5.047832 3.808177 0.000000 14 H 4.517274 2.599562 1.827329 0.000000 15 H 3.808152 3.421734 3.040185 2.224931 0.000000 16 H 4.294182 4.517309 2.653382 3.040185 1.827329 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 -0.370882 1.175619 1.101700 2 6 0 -0.370882 -0.179017 1.428248 3 6 0 0.689697 -1.021736 1.101652 4 6 0 0.689697 -1.021736 -1.101652 5 6 0 -0.370882 -0.179017 -1.428248 6 6 0 -0.370882 1.175619 -1.101700 7 1 0 -1.243014 1.784147 1.326725 8 1 0 -1.339213 -0.646408 1.613643 9 1 0 -1.339213 -0.646408 -1.613643 10 1 0 0.570533 1.718657 -1.112516 11 1 0 -1.243014 1.784147 -1.326725 12 1 0 0.570533 1.718657 1.112516 13 1 0 0.623594 -2.083123 1.326691 14 1 0 1.700505 -0.622472 1.112465 15 1 0 1.700505 -0.622472 -1.112465 16 1 0 0.623594 -2.083123 -1.326691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4430931 3.5726055 2.2828448 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 225.2129853429 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_Act_Energy_Calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000041 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) = -234.543079028 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 0.000005068 -0.000018530 -0.000032847 2 6 0.000019728 -0.000016586 -0.000023674 3 6 -0.000019621 0.000007569 0.000101950 4 6 -0.000019621 0.000007569 -0.000101950 5 6 0.000019728 -0.000016586 0.000023674 6 6 0.000005068 -0.000018530 0.000032847 7 1 0.000000444 0.000003803 0.000023266 8 1 -0.000019698 0.000011713 0.000003041 9 1 -0.000019698 0.000011713 -0.000003041 10 1 0.000006101 0.000013899 -0.000011427 11 1 0.000000444 0.000003803 -0.000023266 12 1 0.000006101 0.000013899 0.000011427 13 1 -0.000004659 -0.000003083 0.000017378 14 1 0.000012638 0.000001215 -0.000036528 15 1 0.000012638 0.000001215 0.000036528 16 1 -0.000004659 -0.000003083 -0.000017378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101950 RMS 0.000026449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064562 RMS 0.000010574 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -9.18D-08 DEPred=-2.26D-07 R= 4.06D-01 Trust test= 4.06D-01 RLast= 1.17D-02 DXMaxT set to 2.52D-01 ITU= 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00612 0.00686 0.01234 0.01263 0.02346 Eigenvalues --- 0.02445 0.03587 0.03822 0.03933 0.04483 Eigenvalues --- 0.04502 0.04814 0.05514 0.06149 0.06935 Eigenvalues --- 0.07010 0.07336 0.07663 0.07866 0.07961 Eigenvalues --- 0.08690 0.08810 0.09954 0.11264 0.15203 Eigenvalues --- 0.15307 0.18530 0.19962 0.33389 0.33720 Eigenvalues --- 0.35228 0.36435 0.36587 0.36738 0.36738 Eigenvalues --- 0.36739 0.36846 0.37093 0.40377 0.46163 Eigenvalues --- 0.49297 0.52529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.56765051D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.32265 0.58060 -0.38626 0.47793 0.00508 Iteration 1 RMS(Cart)= 0.00015136 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63322 0.00000 -0.00002 0.00002 0.00000 2.63322 R2 4.16382 0.00000 0.00072 -0.00022 0.00050 4.16432 R3 2.05412 0.00001 0.00000 0.00002 0.00001 2.05414 R4 2.05387 0.00001 0.00001 0.00002 0.00003 2.05390 R5 2.63322 -0.00001 0.00003 -0.00003 0.00000 2.63322 R6 2.06187 0.00001 0.00000 0.00002 0.00002 2.06189 R7 4.16364 0.00006 0.00080 0.00008 0.00088 4.16452 R8 2.05412 0.00001 -0.00001 0.00002 0.00001 2.05413 R9 2.05387 0.00001 0.00002 0.00001 0.00004 2.05390 R10 2.63322 -0.00001 0.00003 -0.00003 0.00000 2.63322 R11 2.05387 0.00001 0.00002 0.00001 0.00004 2.05390 R12 2.05412 0.00001 -0.00001 0.00002 0.00001 2.05413 R13 2.63322 0.00000 -0.00002 0.00002 0.00000 2.63322 R14 2.06187 0.00001 0.00000 0.00002 0.00002 2.06189 R15 2.05387 0.00001 0.00001 0.00002 0.00003 2.05390 R16 2.05412 0.00001 0.00000 0.00002 0.00001 2.05414 R17 4.20470 0.00000 0.00058 -0.00035 0.00023 4.20493 R18 4.20451 0.00000 0.00058 -0.00040 0.00018 4.20469 A1 1.80734 0.00000 -0.00009 0.00004 -0.00005 1.80729 A2 2.08946 -0.00001 -0.00010 0.00004 -0.00007 2.08940 A3 2.07532 0.00001 0.00004 0.00003 0.00007 2.07539 A4 1.77932 0.00001 0.00010 0.00003 0.00013 1.77945 A5 1.58075 0.00000 -0.00004 -0.00003 -0.00007 1.58068 A6 1.99675 0.00000 0.00008 -0.00009 -0.00001 1.99675 A7 2.13295 0.00001 -0.00001 0.00001 0.00000 2.13295 A8 2.04458 -0.00002 -0.00007 0.00002 -0.00005 2.04453 A9 2.04457 0.00001 0.00005 0.00000 0.00006 2.04462 A10 1.80738 -0.00001 -0.00011 -0.00002 -0.00013 1.80725 A11 2.08946 0.00000 -0.00008 0.00007 -0.00001 2.08945 A12 2.07529 0.00001 -0.00001 0.00006 0.00005 2.07534 A13 1.77933 0.00001 0.00011 0.00003 0.00014 1.77947 A14 1.58075 -0.00002 -0.00005 -0.00012 -0.00017 1.58058 A15 1.99676 0.00000 0.00012 -0.00009 0.00004 1.99680 A16 1.80738 -0.00001 -0.00011 -0.00002 -0.00013 1.80725 A17 1.58075 -0.00002 -0.00005 -0.00012 -0.00017 1.58058 A18 1.77933 0.00001 0.00011 0.00003 0.00014 1.77947 A19 2.07529 0.00001 -0.00001 0.00006 0.00005 2.07534 A20 2.08946 0.00000 -0.00008 0.00007 -0.00001 2.08945 A21 1.99676 0.00000 0.00012 -0.00009 0.00004 1.99680 A22 2.13295 0.00001 -0.00001 0.00001 0.00000 2.13295 A23 2.04457 0.00001 0.00005 0.00000 0.00006 2.04462 A24 2.04458 -0.00002 -0.00007 0.00002 -0.00005 2.04453 A25 1.80734 0.00000 -0.00009 0.00004 -0.00005 1.80729 A26 1.58075 0.00000 -0.00004 -0.00003 -0.00007 1.58068 A27 1.77932 0.00001 0.00010 0.00003 0.00013 1.77945 A28 2.07532 0.00001 0.00004 0.00003 0.00007 2.07539 A29 2.08946 -0.00001 -0.00010 0.00004 -0.00007 2.08940 A30 1.99675 0.00000 0.00008 -0.00009 -0.00001 1.99675 A31 1.56084 0.00000 0.00004 0.00003 0.00007 1.56091 A32 1.56084 0.00000 0.00004 0.00003 0.00007 1.56091 A33 1.56085 0.00002 0.00005 0.00012 0.00017 1.56102 A34 1.56085 0.00002 0.00005 0.00012 0.00017 1.56102 D1 1.11876 0.00000 0.00022 -0.00001 0.00021 1.11896 D2 -1.64368 -0.00001 0.00028 -0.00010 0.00018 -1.64350 D3 3.08236 0.00001 0.00023 0.00007 0.00030 3.08266 D4 0.31993 0.00000 0.00029 -0.00002 0.00027 0.32020 D5 -0.59736 0.00000 0.00030 -0.00001 0.00029 -0.59707 D6 2.92339 -0.00001 0.00036 -0.00010 0.00027 2.92366 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09401 -0.00001 -0.00002 -0.00003 -0.00005 -2.09405 D9 2.18001 0.00000 -0.00011 0.00007 -0.00004 2.17997 D10 -2.18001 0.00000 0.00011 -0.00007 0.00004 -2.17997 D11 2.00917 0.00000 0.00009 -0.00010 -0.00001 2.00916 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09401 0.00001 0.00002 0.00003 0.00005 2.09405 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00917 0.00000 -0.00009 0.00010 0.00001 -2.00916 D16 1.84753 0.00001 -0.00012 0.00003 -0.00009 1.84744 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80478 -0.00001 -0.00010 -0.00001 -0.00011 -1.80489 D19 -1.11877 0.00001 -0.00021 0.00004 -0.00017 -1.11894 D20 -3.08242 0.00000 -0.00022 -0.00003 -0.00025 -3.08267 D21 0.59735 -0.00001 -0.00034 -0.00009 -0.00043 0.59692 D22 1.64367 0.00001 -0.00030 0.00013 -0.00017 1.64350 D23 -0.31999 0.00000 -0.00032 0.00007 -0.00025 -0.32023 D24 -2.92340 -0.00001 -0.00043 0.00000 -0.00043 -2.92382 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09398 0.00000 -0.00004 0.00003 -0.00001 2.09397 D27 -2.18003 0.00000 0.00009 -0.00008 0.00000 -2.18002 D28 2.18003 0.00000 -0.00009 0.00008 0.00000 2.18002 D29 -2.00918 0.00000 -0.00013 0.00011 -0.00001 -2.00920 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09398 0.00000 0.00004 -0.00003 0.00001 -2.09397 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00918 0.00000 0.00013 -0.00011 0.00001 2.00920 D34 -1.84756 0.00002 0.00016 0.00008 0.00023 -1.84733 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80480 0.00001 0.00011 -0.00003 0.00008 1.80488 D37 1.11877 -0.00001 0.00021 -0.00004 0.00017 1.11894 D38 -1.64367 -0.00001 0.00030 -0.00013 0.00017 -1.64350 D39 -0.59735 0.00001 0.00034 0.00009 0.00043 -0.59692 D40 2.92340 0.00001 0.00043 0.00000 0.00043 2.92382 D41 3.08242 0.00000 0.00022 0.00003 0.00025 3.08267 D42 0.31999 0.00000 0.00032 -0.00007 0.00025 0.32023 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84756 -0.00002 -0.00016 -0.00008 -0.00023 1.84733 D45 -1.80480 -0.00001 -0.00011 0.00003 -0.00008 -1.80488 D46 -1.11876 0.00000 -0.00022 0.00001 -0.00021 -1.11896 D47 0.59736 0.00000 -0.00030 0.00001 -0.00029 0.59707 D48 -3.08236 -0.00001 -0.00023 -0.00007 -0.00030 -3.08266 D49 1.64368 0.00001 -0.00028 0.00010 -0.00018 1.64350 D50 -2.92339 0.00001 -0.00036 0.00010 -0.00027 -2.92366 D51 -0.31993 0.00000 -0.00029 0.00002 -0.00027 -0.32020 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84753 -0.00001 0.00012 -0.00003 0.00009 -1.84744 D54 1.80478 0.00001 0.00010 0.00001 0.00011 1.80489 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000723 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-8.095365D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2034 -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) 1.3934 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2033 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3934 -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) 1.3934 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.225 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2249 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5531 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7174 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9072 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9475 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5702 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4056 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.209 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.146 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.145 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.5552 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7172 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9054 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9483 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5701 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4061 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5552 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5701 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9483 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9054 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7172 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4061 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.209 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.145 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.146 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.5531 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5702 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9475 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9072 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7174 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4056 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4298 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4298 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4299 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4299 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.1759 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6065 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.3306 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.226 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4981 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9777 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.9053 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.9053 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.117 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9777 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.117 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.8554 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.4064 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.101 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6099 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.2255 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.1751 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.3338 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.4984 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9761 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.9063 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.9063 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1176 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9761 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1176 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.8574 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.4072 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.101 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.1751 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.2255 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.4984 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6099 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.3338 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.8574 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.4072 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.226 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6065 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.1759 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.4981 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.3306 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.8554 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.4064 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379134 1.172910 1.101700 2 6 0 -0.370006 -0.181695 1.428248 3 6 0 0.696228 -1.017249 1.101652 4 6 0 0.696228 -1.017249 -1.101652 5 6 0 -0.370006 -0.181695 -1.428248 6 6 0 -0.379134 1.172910 -1.101700 7 1 0 -1.255347 1.775547 1.326725 8 1 0 -1.335165 -0.655600 1.613643 9 1 0 -1.335165 -0.655600 -1.613643 10 1 0 0.558601 1.722280 -1.112516 11 1 0 -1.255347 1.775547 -1.326725 12 1 0 0.558601 1.722280 1.112516 13 1 0 0.637278 -2.079056 1.326691 14 1 0 1.704323 -0.611182 1.112465 15 1 0 1.704323 -0.611182 -1.112465 16 1 0 0.637278 -2.079056 -1.326691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393439 0.000000 3 C 2.439918 1.393439 0.000000 4 C 3.287546 2.869738 2.203303 0.000000 5 C 2.869787 2.856496 2.869738 1.393439 0.000000 6 C 2.203400 2.869787 3.287546 2.439918 1.393439 7 H 1.086994 2.150565 3.414529 4.183941 3.493494 8 H 2.125919 1.091096 2.125908 3.410304 3.226332 9 H 3.410357 3.226332 3.410304 2.125908 1.091096 10 H 2.466558 3.308007 3.525124 2.743005 2.141755 11 H 2.651069 3.493494 4.183941 3.414529 2.150565 12 H 1.086863 2.141755 2.743005 3.525124 3.308007 13 H 3.414528 2.150562 1.086993 2.650992 3.493464 14 H 2.742971 2.141732 1.086859 2.466467 3.307948 15 H 3.525096 3.307948 2.466467 1.086859 2.141732 16 H 4.183953 3.493464 2.650992 1.086993 2.150562 6 7 8 9 10 6 C 0.000000 7 H 2.651069 0.000000 8 H 3.410357 2.449320 0.000000 9 H 2.125919 3.816099 3.227285 0.000000 10 H 1.086863 3.040253 4.083210 3.080875 0.000000 11 H 1.086994 2.653450 3.816099 2.449320 1.827328 12 H 2.466558 1.827328 3.080875 4.083210 2.225033 13 H 4.183953 4.294182 2.449306 3.816061 4.517309 14 H 3.525096 3.808152 3.080850 4.083151 3.421734 15 H 2.742971 4.517274 4.083151 3.080850 2.599562 16 H 3.414528 5.047832 3.816061 2.449306 3.808177 11 12 13 14 15 11 H 0.000000 12 H 3.040253 0.000000 13 H 5.047832 3.808177 0.000000 14 H 4.517274 2.599562 1.827329 0.000000 15 H 3.808152 3.421734 3.040185 2.224931 0.000000 16 H 4.294182 4.517309 2.653382 3.040185 1.827329 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 -0.370882 1.175619 1.101700 2 6 0 -0.370882 -0.179017 1.428248 3 6 0 0.689697 -1.021736 1.101652 4 6 0 0.689697 -1.021736 -1.101652 5 6 0 -0.370882 -0.179017 -1.428248 6 6 0 -0.370882 1.175619 -1.101700 7 1 0 -1.243014 1.784147 1.326725 8 1 0 -1.339213 -0.646408 1.613643 9 1 0 -1.339213 -0.646408 -1.613643 10 1 0 0.570533 1.718657 -1.112516 11 1 0 -1.243014 1.784147 -1.326725 12 1 0 0.570533 1.718657 1.112516 13 1 0 0.623594 -2.083123 1.326691 14 1 0 1.700505 -0.622472 1.112465 15 1 0 1.700505 -0.622472 -1.112465 16 1 0 0.623594 -2.083123 -1.326691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4430931 3.5726055 2.2828448 ********************************************************************** 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 -- -10.18445 -10.18445 -10.18444 -10.18444 -10.17260 Alpha occ. eigenvalues -- -10.17258 -0.79559 -0.75748 -0.68452 -0.63875 Alpha occ. eigenvalues -- -0.56271 -0.52539 -0.47621 -0.44904 -0.43519 Alpha occ. eigenvalues -- -0.39867 -0.37908 -0.36770 -0.35420 -0.34046 Alpha occ. eigenvalues -- -0.33393 -0.22906 -0.21250 Alpha virt. eigenvalues -- 0.00141 0.00903 0.09658 0.11577 0.12928 Alpha virt. eigenvalues -- 0.13513 0.14046 0.17722 0.18728 0.19108 Alpha virt. eigenvalues -- 0.19590 0.23230 0.23476 0.26855 0.32815 Alpha virt. eigenvalues -- 0.36276 0.40840 0.48517 0.49974 0.54647 Alpha virt. eigenvalues -- 0.55127 0.55865 0.58256 0.60956 0.62022 Alpha virt. eigenvalues -- 0.64524 0.64785 0.67165 0.70527 0.72856 Alpha virt. eigenvalues -- 0.78166 0.79553 0.83955 0.85392 0.87098 Alpha virt. eigenvalues -- 0.87694 0.88161 0.89936 0.91143 0.92623 Alpha virt. eigenvalues -- 0.94163 0.95479 0.98040 1.01309 1.09448 Alpha virt. eigenvalues -- 1.13689 1.21460 1.21899 1.27683 1.42546 Alpha virt. eigenvalues -- 1.52991 1.53236 1.53306 1.60818 1.64572 Alpha virt. eigenvalues -- 1.73578 1.78096 1.81292 1.86650 1.89462 Alpha virt. eigenvalues -- 1.96350 2.01995 2.05535 2.05700 2.06611 Alpha virt. eigenvalues -- 2.07180 2.13813 2.17891 2.25895 2.25948 Alpha virt. eigenvalues -- 2.30190 2.31296 2.35415 2.50847 2.51854 Alpha virt. eigenvalues -- 2.56693 2.58154 2.76012 2.81141 2.84992 Alpha virt. eigenvalues -- 2.89258 4.11762 4.27107 4.29090 4.38742 Alpha virt. eigenvalues -- 4.42741 4.53541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092849 0.566432 -0.042839 -0.021298 -0.023491 0.107959 2 C 0.566432 4.724874 0.566405 -0.023484 -0.041782 -0.023491 3 C -0.042839 0.566405 5.092835 0.108036 -0.023484 -0.021298 4 C -0.021298 -0.023484 0.108036 5.092835 0.566405 -0.042839 5 C -0.023491 -0.041782 -0.023484 0.566405 4.724874 0.566432 6 C 0.107959 -0.023491 -0.021298 -0.042839 0.566432 5.092849 7 H 0.364824 -0.025885 0.005215 0.000209 0.000378 -0.007274 8 H -0.054228 0.377154 -0.054230 0.000338 -0.001139 0.000338 9 H 0.000338 -0.001139 0.000338 -0.054230 0.377154 -0.054228 10 H -0.013210 -0.001345 0.001189 -0.008924 -0.035405 0.370484 11 H -0.007274 0.000378 0.000209 0.005215 -0.025885 0.364824 12 H 0.370484 -0.035405 -0.008924 0.001189 -0.001345 -0.013210 13 H 0.005216 -0.025884 0.364832 -0.007272 0.000378 0.000209 14 H -0.008925 -0.035407 0.370480 -0.013221 -0.001345 0.001189 15 H 0.001189 -0.001345 -0.013221 0.370480 -0.035407 -0.008925 16 H 0.000209 0.000378 -0.007272 0.364832 -0.025884 0.005216 7 8 9 10 11 12 1 C 0.364824 -0.054228 0.000338 -0.013210 -0.007274 0.370484 2 C -0.025885 0.377154 -0.001139 -0.001345 0.000378 -0.035405 3 C 0.005215 -0.054230 0.000338 0.001189 0.000209 -0.008924 4 C 0.000209 0.000338 -0.054230 -0.008924 0.005215 0.001189 5 C 0.000378 -0.001139 0.377154 -0.035405 -0.025885 -0.001345 6 C -0.007274 0.000338 -0.054228 0.370484 0.364824 -0.013210 7 H 0.567598 -0.007033 0.000055 0.000871 -0.001490 -0.041520 8 H -0.007033 0.617618 -0.000317 -0.000052 0.000055 0.005750 9 H 0.000055 -0.000317 0.617618 0.005750 -0.007033 -0.000052 10 H 0.000871 -0.000052 0.005750 0.575666 -0.041520 -0.003901 11 H -0.001490 0.000055 -0.007033 -0.041520 0.567598 0.000871 12 H -0.041520 0.005750 -0.000052 -0.003901 0.000871 0.575666 13 H -0.000209 -0.007034 0.000055 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000052 -0.000176 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005750 0.004999 -0.000054 -0.000176 16 H -0.000002 0.000055 -0.007034 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005216 -0.008925 0.001189 0.000209 2 C -0.025884 -0.035407 -0.001345 0.000378 3 C 0.364832 0.370480 -0.013221 -0.007272 4 C -0.007272 -0.013221 0.370480 0.364832 5 C 0.000378 -0.001345 -0.035407 -0.025884 6 C 0.000209 0.001189 -0.008925 0.005216 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007034 0.005750 -0.000052 0.000055 9 H 0.000055 -0.000052 0.005750 -0.007034 10 H -0.000008 -0.000176 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.004999 -0.000176 -0.000008 13 H 0.567580 -0.041518 0.000871 -0.001492 14 H -0.041518 0.575675 -0.003903 0.000871 15 H 0.000871 -0.003903 0.575675 -0.041518 16 H -0.001492 0.000871 -0.041518 0.567580 Mulliken charges: 1 1 C -0.338235 2 C -0.020454 3 C -0.338273 4 C -0.338273 5 C -0.020454 6 C -0.338235 7 H 0.144324 8 H 0.117028 9 H 0.117028 10 H 0.145636 11 H 0.144324 12 H 0.145636 13 H 0.144331 14 H 0.145643 15 H 0.145643 16 H 0.144331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048276 2 C 0.096573 3 C -0.048298 4 C -0.048298 5 C 0.096573 6 C -0.048276 Electronic spatial extent (au): = 605.0547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0562 Y= 0.0269 Z= 0.0000 Tot= 0.0623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6046 YY= -35.5765 ZZ= -42.4985 XY= -0.0175 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2886 YY= 2.3167 ZZ= -4.6053 XY= -0.0175 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0975 YYY= -1.5350 ZZZ= 0.0000 XYY= -0.3959 XXY= 1.3902 XXZ= 0.0000 XZZ= -2.2599 YZZ= -1.0913 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.3794 YYYY= -277.8646 ZZZZ= -435.5306 XXXY= 44.8231 XXXZ= 0.0000 YYYX= 42.9492 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.0844 XXZZ= -86.5754 YYZZ= -111.7511 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.8428 N-N= 2.252129853429D+02 E-N=-9.925737979702D+02 KE= 2.321700290593D+02 Symmetry A' KE= 1.160480262011D+02 Symmetry A" KE= 1.161220028582D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d)|C6H10|AWP13|27-Nov -2015|0||# opt freq rb3lyp/6-31g(d)||Boat_Act_Energy_Calc||0,1|C,-0.37 91339603,1.1729104034,1.1017000816|C,-0.3700057478,-0.1816945981,1.428 2479827|C,0.6962284034,-1.0172486245,1.1016515994|C,0.6962284034,-1.01 72486245,-1.1016515994|C,-0.3700057478,-0.1816945981,-1.4282479827|C,- 0.3791339603,1.1729104034,-1.1017000816|H,-1.2553468319,1.7755469895,1 .3267248109|H,-1.3351649246,-0.6556002334,1.6136425596|H,-1.3351649246 ,-0.6556002334,-1.6136425596|H,0.5586008214,1.7222797347,-1.1125164108 |H,-1.2553468319,1.7755469895,-1.3267248109|H,0.5586008214,1.722279734 7,1.1125164108|H,0.6372784099,-2.0790560903,1.3266908406|H,1.704322862 1,-0.6111815899,1.1124652807|H,1.7043228621,-0.6111815899,-1.112465280 7|H,0.6372784099,-2.0790560903,-1.3266908406||Version=EM64W-G09RevD.01 |State=1-A'|HF=-234.543079|RMSD=8.871e-009|RMSF=2.645e-005|Dipole=0.02 20308,0.0107442,0.|Quadrupole=1.7016943,1.7222337,-3.4239281,-0.013138 9,0.,0.|PG=CS [X(C6H10)]||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 19:42:41 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_Act_Energy_Calc.chk" -------------------- Boat_Act_Energy_Calc -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3791339603,1.1729104034,1.1017000816 C,0,-0.3700057478,-0.1816945981,1.4282479827 C,0,0.6962284034,-1.0172486245,1.1016515994 C,0,0.6962284034,-1.0172486245,-1.1016515994 C,0,-0.3700057478,-0.1816945981,-1.4282479827 C,0,-0.3791339603,1.1729104034,-1.1017000816 H,0,-1.2553468319,1.7755469895,1.3267248109 H,0,-1.3351649246,-0.6556002334,1.6136425596 H,0,-1.3351649246,-0.6556002334,-1.6136425596 H,0,0.5586008214,1.7222797347,-1.1125164108 H,0,-1.2553468319,1.7755469895,-1.3267248109 H,0,0.5586008214,1.7222797347,1.1125164108 H,0,0.6372784099,-2.0790560903,1.3266908406 H,0,1.7043228621,-0.6111815899,1.1124652807 H,0,1.7043228621,-0.6111815899,-1.1124652807 H,0,0.6372784099,-2.0790560903,-1.3266908406 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2034 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) 1.3934 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2033 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) 1.3934 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) 1.3934 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.225 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2249 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.5531 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7174 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9072 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9475 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5702 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4056 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.209 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.146 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.145 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.5552 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7172 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9054 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9483 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5701 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4061 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.5552 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5701 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9483 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9054 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7172 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4061 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.209 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.145 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.146 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.5531 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5702 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9475 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9072 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7174 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4056 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 89.4298 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 89.4298 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4299 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.4299 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.1759 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6065 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.3306 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.226 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.4981 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9777 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.9053 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.9053 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.117 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9777 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.117 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 105.8554 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -103.4064 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.101 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.6099 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.2255 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 94.1751 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -18.3338 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.4984 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 119.9761 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.9063 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.9063 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.1176 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -119.9761 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.1176 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -105.8574 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 103.4072 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.101 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -94.1751 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.2255 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.4984 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.6099 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 18.3338 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 105.8574 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -103.4072 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.1 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.226 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.6065 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 94.1759 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -167.4981 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -18.3306 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -105.8554 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 103.4064 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379134 1.172910 1.101700 2 6 0 -0.370006 -0.181695 1.428248 3 6 0 0.696228 -1.017249 1.101652 4 6 0 0.696228 -1.017249 -1.101652 5 6 0 -0.370006 -0.181695 -1.428248 6 6 0 -0.379134 1.172910 -1.101700 7 1 0 -1.255347 1.775547 1.326725 8 1 0 -1.335165 -0.655600 1.613643 9 1 0 -1.335165 -0.655600 -1.613643 10 1 0 0.558601 1.722280 -1.112516 11 1 0 -1.255347 1.775547 -1.326725 12 1 0 0.558601 1.722280 1.112516 13 1 0 0.637278 -2.079056 1.326691 14 1 0 1.704323 -0.611182 1.112465 15 1 0 1.704323 -0.611182 -1.112465 16 1 0 0.637278 -2.079056 -1.326691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393439 0.000000 3 C 2.439918 1.393439 0.000000 4 C 3.287546 2.869738 2.203303 0.000000 5 C 2.869787 2.856496 2.869738 1.393439 0.000000 6 C 2.203400 2.869787 3.287546 2.439918 1.393439 7 H 1.086994 2.150565 3.414529 4.183941 3.493494 8 H 2.125919 1.091096 2.125908 3.410304 3.226332 9 H 3.410357 3.226332 3.410304 2.125908 1.091096 10 H 2.466558 3.308007 3.525124 2.743005 2.141755 11 H 2.651069 3.493494 4.183941 3.414529 2.150565 12 H 1.086863 2.141755 2.743005 3.525124 3.308007 13 H 3.414528 2.150562 1.086993 2.650992 3.493464 14 H 2.742971 2.141732 1.086859 2.466467 3.307948 15 H 3.525096 3.307948 2.466467 1.086859 2.141732 16 H 4.183953 3.493464 2.650992 1.086993 2.150562 6 7 8 9 10 6 C 0.000000 7 H 2.651069 0.000000 8 H 3.410357 2.449320 0.000000 9 H 2.125919 3.816099 3.227285 0.000000 10 H 1.086863 3.040253 4.083210 3.080875 0.000000 11 H 1.086994 2.653450 3.816099 2.449320 1.827328 12 H 2.466558 1.827328 3.080875 4.083210 2.225033 13 H 4.183953 4.294182 2.449306 3.816061 4.517309 14 H 3.525096 3.808152 3.080850 4.083151 3.421734 15 H 2.742971 4.517274 4.083151 3.080850 2.599562 16 H 3.414528 5.047832 3.816061 2.449306 3.808177 11 12 13 14 15 11 H 0.000000 12 H 3.040253 0.000000 13 H 5.047832 3.808177 0.000000 14 H 4.517274 2.599562 1.827329 0.000000 15 H 3.808152 3.421734 3.040185 2.224931 0.000000 16 H 4.294182 4.517309 2.653382 3.040185 1.827329 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 -0.370882 1.175619 1.101700 2 6 0 -0.370882 -0.179017 1.428248 3 6 0 0.689697 -1.021736 1.101652 4 6 0 0.689697 -1.021736 -1.101652 5 6 0 -0.370882 -0.179017 -1.428248 6 6 0 -0.370882 1.175619 -1.101700 7 1 0 -1.243014 1.784147 1.326725 8 1 0 -1.339213 -0.646408 1.613643 9 1 0 -1.339213 -0.646408 -1.613643 10 1 0 0.570533 1.718657 -1.112516 11 1 0 -1.243014 1.784147 -1.326725 12 1 0 0.570533 1.718657 1.112516 13 1 0 0.623594 -2.083123 1.326691 14 1 0 1.700505 -0.622472 1.112465 15 1 0 1.700505 -0.622472 -1.112465 16 1 0 0.623594 -2.083123 -1.326691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4430931 3.5726055 2.2828448 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 225.2129853429 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_Act_Energy_Calc.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) = -234.543079028 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=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 8.35D+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= 1.85D+01 1.00D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 6.31D-01 1.01D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.43D-03 8.53D-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 1.57D-05. 5 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D-11 4.50D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.14D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 168 with 27 vectors. Isotropic polarizability for W= 0.000000 69.62 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 -- -10.18445 -10.18445 -10.18444 -10.18444 -10.17260 Alpha occ. eigenvalues -- -10.17258 -0.79559 -0.75748 -0.68452 -0.63875 Alpha occ. eigenvalues -- -0.56271 -0.52539 -0.47621 -0.44904 -0.43519 Alpha occ. eigenvalues -- -0.39867 -0.37908 -0.36770 -0.35420 -0.34046 Alpha occ. eigenvalues -- -0.33393 -0.22906 -0.21250 Alpha virt. eigenvalues -- 0.00141 0.00903 0.09658 0.11577 0.12928 Alpha virt. eigenvalues -- 0.13513 0.14046 0.17722 0.18728 0.19108 Alpha virt. eigenvalues -- 0.19590 0.23230 0.23476 0.26855 0.32815 Alpha virt. eigenvalues -- 0.36276 0.40840 0.48517 0.49974 0.54647 Alpha virt. eigenvalues -- 0.55127 0.55865 0.58256 0.60956 0.62022 Alpha virt. eigenvalues -- 0.64524 0.64785 0.67165 0.70527 0.72856 Alpha virt. eigenvalues -- 0.78166 0.79553 0.83955 0.85392 0.87098 Alpha virt. eigenvalues -- 0.87694 0.88161 0.89936 0.91143 0.92623 Alpha virt. eigenvalues -- 0.94163 0.95479 0.98040 1.01309 1.09448 Alpha virt. eigenvalues -- 1.13689 1.21460 1.21899 1.27683 1.42546 Alpha virt. eigenvalues -- 1.52991 1.53236 1.53306 1.60818 1.64572 Alpha virt. eigenvalues -- 1.73578 1.78096 1.81292 1.86650 1.89462 Alpha virt. eigenvalues -- 1.96350 2.01995 2.05535 2.05700 2.06611 Alpha virt. eigenvalues -- 2.07180 2.13813 2.17891 2.25895 2.25948 Alpha virt. eigenvalues -- 2.30190 2.31296 2.35415 2.50847 2.51854 Alpha virt. eigenvalues -- 2.56693 2.58154 2.76012 2.81141 2.84992 Alpha virt. eigenvalues -- 2.89258 4.11762 4.27107 4.29090 4.38742 Alpha virt. eigenvalues -- 4.42741 4.53541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092849 0.566432 -0.042839 -0.021298 -0.023491 0.107959 2 C 0.566432 4.724874 0.566405 -0.023484 -0.041782 -0.023491 3 C -0.042839 0.566405 5.092835 0.108036 -0.023484 -0.021298 4 C -0.021298 -0.023484 0.108036 5.092835 0.566405 -0.042839 5 C -0.023491 -0.041782 -0.023484 0.566405 4.724874 0.566432 6 C 0.107959 -0.023491 -0.021298 -0.042839 0.566432 5.092849 7 H 0.364824 -0.025885 0.005215 0.000209 0.000378 -0.007274 8 H -0.054228 0.377154 -0.054230 0.000338 -0.001139 0.000338 9 H 0.000338 -0.001139 0.000338 -0.054230 0.377154 -0.054228 10 H -0.013210 -0.001345 0.001189 -0.008924 -0.035405 0.370484 11 H -0.007274 0.000378 0.000209 0.005215 -0.025885 0.364824 12 H 0.370484 -0.035405 -0.008924 0.001189 -0.001345 -0.013210 13 H 0.005216 -0.025884 0.364832 -0.007272 0.000378 0.000209 14 H -0.008925 -0.035407 0.370480 -0.013221 -0.001345 0.001189 15 H 0.001189 -0.001345 -0.013221 0.370480 -0.035407 -0.008925 16 H 0.000209 0.000378 -0.007272 0.364832 -0.025884 0.005216 7 8 9 10 11 12 1 C 0.364824 -0.054228 0.000338 -0.013210 -0.007274 0.370484 2 C -0.025885 0.377154 -0.001139 -0.001345 0.000378 -0.035405 3 C 0.005215 -0.054230 0.000338 0.001189 0.000209 -0.008924 4 C 0.000209 0.000338 -0.054230 -0.008924 0.005215 0.001189 5 C 0.000378 -0.001139 0.377154 -0.035405 -0.025885 -0.001345 6 C -0.007274 0.000338 -0.054228 0.370484 0.364824 -0.013210 7 H 0.567598 -0.007033 0.000055 0.000871 -0.001490 -0.041520 8 H -0.007033 0.617618 -0.000317 -0.000052 0.000055 0.005750 9 H 0.000055 -0.000317 0.617618 0.005750 -0.007033 -0.000052 10 H 0.000871 -0.000052 0.005750 0.575666 -0.041520 -0.003901 11 H -0.001490 0.000055 -0.007033 -0.041520 0.567598 0.000871 12 H -0.041520 0.005750 -0.000052 -0.003901 0.000871 0.575666 13 H -0.000209 -0.007034 0.000055 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000052 -0.000176 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005750 0.004999 -0.000054 -0.000176 16 H -0.000002 0.000055 -0.007034 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005216 -0.008925 0.001189 0.000209 2 C -0.025884 -0.035407 -0.001345 0.000378 3 C 0.364832 0.370480 -0.013221 -0.007272 4 C -0.007272 -0.013221 0.370480 0.364832 5 C 0.000378 -0.001345 -0.035407 -0.025884 6 C 0.000209 0.001189 -0.008925 0.005216 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007034 0.005750 -0.000052 0.000055 9 H 0.000055 -0.000052 0.005750 -0.007034 10 H -0.000008 -0.000176 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.004999 -0.000176 -0.000008 13 H 0.567580 -0.041518 0.000871 -0.001492 14 H -0.041518 0.575675 -0.003903 0.000871 15 H 0.000871 -0.003903 0.575675 -0.041518 16 H -0.001492 0.000871 -0.041518 0.567580 Mulliken charges: 1 1 C -0.338236 2 C -0.020454 3 C -0.338273 4 C -0.338273 5 C -0.020454 6 C -0.338236 7 H 0.144324 8 H 0.117027 9 H 0.117027 10 H 0.145636 11 H 0.144324 12 H 0.145636 13 H 0.144331 14 H 0.145644 15 H 0.145644 16 H 0.144331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048276 2 C 0.096573 3 C -0.048298 4 C -0.048298 5 C 0.096573 6 C -0.048276 APT charges: 1 1 C 0.081929 2 C -0.123165 3 C 0.081960 4 C 0.081960 5 C -0.123165 6 C 0.081929 7 H -0.008634 8 H 0.004396 9 H 0.004396 10 H -0.013910 11 H -0.008634 12 H -0.013910 13 H -0.008629 14 H -0.013947 15 H -0.013947 16 H -0.008629 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059385 2 C -0.118769 3 C 0.059384 4 C 0.059384 5 C -0.118769 6 C 0.059385 Electronic spatial extent (au): = 605.0547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0562 Y= 0.0269 Z= 0.0000 Tot= 0.0623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6046 YY= -35.5765 ZZ= -42.4985 XY= -0.0175 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2886 YY= 2.3167 ZZ= -4.6053 XY= -0.0175 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0975 YYY= -1.5350 ZZZ= 0.0000 XYY= -0.3959 XXY= 1.3902 XXZ= 0.0000 XZZ= -2.2599 YZZ= -1.0913 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.3794 YYYY= -277.8646 ZZZZ= -435.5306 XXXY= 44.8231 XXXZ= 0.0000 YYYX= 42.9492 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.0844 XXZZ= -86.5754 YYZZ= -111.7511 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.8428 N-N= 2.252129853429D+02 E-N=-9.925737984537D+02 KE= 2.321700291237D+02 Symmetry A' KE= 1.160480261705D+02 Symmetry A" KE= 1.161220029533D+02 Exact polarizability: 60.092 -10.040 76.050 0.000 0.000 72.710 Approx polarizability: 92.685 -22.790 128.910 0.000 0.000 124.738 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 --- -534.3899 -16.7266 -4.1618 -0.0006 0.0003 0.0007 Low frequencies --- 12.9609 133.8635 259.2534 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.6539228 1.0739417 4.6288057 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 -- -534.3893 133.8149 259.2530 Red. masses -- 9.1850 2.2408 6.8309 Frc consts -- 1.5454 0.0236 0.2705 IR Inten -- 0.3191 0.0003 0.2993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.43 0.16 0.03 -0.01 0.01 0.02 0.35 2 6 -0.03 0.05 0.00 -0.02 0.04 0.00 -0.02 -0.01 0.14 3 6 0.02 -0.02 -0.43 -0.12 -0.11 0.01 0.02 -0.01 0.35 4 6 0.02 -0.02 0.43 0.12 0.11 0.01 0.02 -0.01 -0.35 5 6 -0.03 0.05 0.00 0.02 -0.04 0.00 -0.02 -0.01 -0.14 6 6 0.00 -0.03 -0.43 -0.16 -0.03 -0.01 0.01 0.02 -0.35 7 1 -0.03 0.00 0.20 0.28 0.18 0.05 0.00 0.02 0.28 8 1 -0.01 0.01 0.00 -0.08 0.17 0.00 -0.01 -0.01 0.19 9 1 -0.01 0.01 0.00 0.08 -0.17 0.00 -0.01 -0.01 -0.19 10 1 0.00 -0.04 0.15 -0.25 0.12 -0.12 0.02 -0.01 -0.14 11 1 -0.03 0.00 -0.20 -0.28 -0.18 0.05 0.00 0.02 -0.28 12 1 0.00 -0.04 -0.15 0.25 -0.12 -0.12 0.02 -0.01 0.14 13 1 0.01 0.02 -0.20 -0.31 -0.11 -0.05 0.02 -0.02 0.28 14 1 0.03 -0.02 0.15 -0.06 -0.27 0.11 0.00 0.02 0.14 15 1 0.03 -0.02 -0.15 0.06 0.27 0.11 0.00 0.02 -0.14 16 1 0.01 0.02 0.20 0.31 0.11 -0.05 0.02 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 339.4363 384.2515 400.4572 Red. masses -- 4.4921 2.0943 2.0896 Frc consts -- 0.3049 0.1822 0.1974 IR Inten -- 0.0000 5.7449 0.1521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.17 0.21 -0.08 -0.04 -0.07 -0.06 0.01 -0.04 2 6 -0.06 0.12 0.00 0.00 0.00 0.15 0.10 0.05 0.17 3 6 -0.11 0.12 -0.20 -0.08 -0.03 -0.08 -0.03 -0.05 -0.04 4 6 0.11 -0.12 -0.20 0.08 0.03 -0.08 -0.03 -0.05 0.04 5 6 0.06 -0.12 0.00 0.00 0.00 0.15 0.10 0.05 -0.17 6 6 0.03 -0.17 0.21 0.08 0.04 -0.07 -0.06 0.01 0.04 7 1 -0.03 0.16 0.24 -0.05 -0.03 -0.02 -0.08 -0.06 0.07 8 1 -0.07 0.15 0.00 0.06 0.03 0.54 0.15 0.07 0.52 9 1 0.07 -0.15 0.00 -0.06 -0.03 0.54 0.15 0.07 -0.52 10 1 0.03 -0.17 0.21 0.09 0.02 -0.26 -0.12 0.12 0.18 11 1 0.03 -0.16 0.24 0.05 0.03 -0.02 -0.08 -0.06 -0.07 12 1 -0.03 0.17 0.21 -0.09 -0.02 -0.26 -0.12 0.12 -0.18 13 1 -0.11 0.12 -0.24 -0.05 -0.02 -0.02 -0.10 -0.03 0.08 14 1 -0.11 0.13 -0.21 -0.07 -0.06 -0.26 0.02 -0.17 -0.18 15 1 0.11 -0.13 -0.21 0.07 0.06 -0.26 0.02 -0.17 0.18 16 1 0.11 -0.12 -0.24 0.05 0.02 -0.02 -0.10 -0.03 -0.08 7 8 9 A" A' A' Frequencies -- 403.7600 436.7058 747.3027 Red. masses -- 1.7303 1.8280 1.4180 Frc consts -- 0.1662 0.2054 0.4666 IR Inten -- 2.5837 0.0464 0.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.01 0.06 -0.07 -0.03 0.03 -0.02 0.00 2 6 -0.11 -0.05 0.02 -0.08 -0.04 0.10 0.00 0.00 0.13 3 6 -0.01 0.10 -0.01 -0.02 0.09 -0.03 0.00 0.03 0.00 4 6 0.01 -0.10 -0.01 -0.02 0.09 0.03 0.00 0.03 0.00 5 6 0.11 0.05 0.02 -0.08 -0.04 -0.10 0.00 0.00 -0.13 6 6 -0.07 0.06 -0.01 0.06 -0.07 0.03 0.03 -0.02 0.00 7 1 0.23 0.16 0.02 0.22 0.15 0.01 -0.11 -0.08 -0.38 8 1 -0.10 -0.05 0.07 -0.06 -0.03 0.26 -0.06 -0.03 -0.23 9 1 0.10 0.05 0.07 -0.06 -0.03 -0.26 -0.06 -0.03 0.23 10 1 -0.21 0.31 -0.06 0.18 -0.29 0.10 -0.03 0.08 -0.23 11 1 -0.23 -0.16 0.02 0.22 0.15 -0.01 -0.11 -0.08 0.38 12 1 0.21 -0.31 -0.06 0.18 -0.29 -0.10 -0.03 0.08 0.23 13 1 0.27 0.09 0.02 0.25 0.08 0.01 -0.12 -0.04 -0.37 14 1 -0.11 0.36 -0.07 -0.11 0.32 -0.09 0.03 -0.06 0.20 15 1 0.11 -0.36 -0.07 -0.11 0.32 0.09 0.03 -0.06 -0.20 16 1 -0.27 -0.09 0.02 0.25 0.08 -0.01 -0.12 -0.04 0.37 10 11 12 A" A' A' Frequencies -- 768.0983 783.8299 834.0966 Red. masses -- 1.4579 1.1072 1.0984 Frc consts -- 0.5068 0.4008 0.4502 IR Inten -- 40.7591 1.8879 23.1785 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.04 -0.01 -0.02 0.00 -0.03 0.00 2 6 0.01 0.00 0.13 0.00 0.01 0.00 -0.02 0.04 0.00 3 6 0.00 0.04 -0.03 0.03 0.03 0.02 0.03 -0.02 0.00 4 6 0.00 -0.04 -0.03 0.03 0.03 -0.02 0.03 -0.02 0.00 5 6 -0.01 0.00 0.13 0.00 0.01 0.00 -0.02 0.04 0.00 6 6 -0.03 0.02 -0.03 -0.04 -0.01 0.02 0.00 -0.03 0.00 7 1 -0.06 -0.02 -0.39 0.14 0.14 0.27 -0.04 0.05 -0.38 8 1 -0.07 -0.03 -0.35 0.02 -0.05 -0.01 -0.03 0.06 0.00 9 1 0.07 0.03 -0.35 0.02 -0.05 0.01 -0.03 0.06 0.00 10 1 0.00 -0.03 0.14 0.06 -0.18 0.29 0.01 -0.06 0.31 11 1 0.06 0.02 -0.39 0.14 0.14 -0.27 -0.04 0.05 0.38 12 1 0.00 0.03 0.14 0.06 -0.18 -0.29 0.01 -0.06 -0.31 13 1 -0.05 -0.03 -0.39 -0.21 -0.02 -0.30 -0.02 0.06 0.37 14 1 0.03 -0.02 0.14 0.11 -0.16 0.30 0.04 -0.04 0.30 15 1 -0.03 0.02 0.14 0.11 -0.16 -0.30 0.04 -0.04 -0.30 16 1 0.05 0.03 -0.39 -0.21 -0.02 0.30 -0.02 0.06 -0.37 13 14 15 A" A" A' Frequencies -- 865.3248 962.7156 982.4236 Red. masses -- 1.1938 1.0607 1.2449 Frc consts -- 0.5267 0.5792 0.7079 IR Inten -- 0.0001 0.0004 2.4760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.03 0.00 -0.01 -0.02 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 3 6 0.04 0.05 0.00 -0.02 -0.03 0.01 0.00 -0.02 -0.04 4 6 -0.04 -0.05 0.00 0.02 0.03 0.01 0.00 -0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 6 6 0.06 0.00 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.04 7 1 0.12 0.15 0.30 -0.07 -0.22 0.21 0.08 0.03 0.34 8 1 0.05 -0.10 0.00 -0.10 0.20 0.00 -0.05 -0.03 -0.29 9 1 -0.05 0.10 0.00 0.10 -0.20 0.00 -0.05 -0.03 0.29 10 1 -0.03 0.17 -0.29 0.11 -0.25 -0.22 0.02 -0.03 -0.27 11 1 -0.12 -0.15 0.30 0.07 0.22 0.21 0.08 0.03 -0.34 12 1 0.03 -0.17 -0.29 -0.11 0.25 -0.22 0.02 -0.03 0.27 13 1 -0.19 0.00 -0.30 0.22 -0.08 -0.21 0.06 0.05 0.35 14 1 0.11 -0.13 0.29 -0.13 0.25 0.22 0.00 0.02 0.27 15 1 -0.11 0.13 0.29 0.13 -0.25 0.22 0.00 0.02 -0.27 16 1 0.19 0.00 -0.30 -0.22 0.08 -0.21 0.06 0.05 -0.35 16 17 18 A' A" A" Frequencies -- 991.9819 1013.8101 1021.8762 Red. masses -- 1.0817 1.3835 1.2405 Frc consts -- 0.6271 0.8378 0.7632 IR Inten -- 0.0933 0.3031 0.0261 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 -0.01 0.04 0.07 0.00 0.01 -0.07 2 6 0.00 0.00 0.00 -0.03 -0.02 -0.05 -0.01 0.01 0.00 3 6 -0.02 -0.03 0.01 0.03 -0.03 0.06 0.00 0.01 0.07 4 6 -0.02 -0.03 -0.01 -0.03 0.03 0.06 0.00 -0.01 0.07 5 6 0.00 0.00 0.00 0.03 0.02 -0.05 0.01 -0.01 0.00 6 6 0.04 0.00 0.01 0.01 -0.04 0.07 0.00 -0.01 -0.07 7 1 -0.07 -0.22 0.17 -0.04 0.15 -0.39 0.05 -0.04 0.31 8 1 -0.12 0.25 -0.01 0.01 0.00 0.20 0.00 0.01 0.02 9 1 -0.12 0.25 0.01 -0.01 0.00 0.20 0.00 -0.01 0.02 10 1 -0.11 0.24 0.24 -0.01 -0.01 -0.26 -0.01 0.00 0.36 11 1 -0.07 -0.22 -0.17 0.04 -0.15 -0.39 -0.05 0.04 0.31 12 1 -0.11 0.24 -0.24 0.01 0.01 -0.26 0.01 0.00 0.36 13 1 0.23 -0.08 -0.15 0.09 -0.12 -0.35 0.00 -0.08 -0.35 14 1 -0.12 0.24 0.24 0.01 0.00 -0.23 0.00 -0.01 -0.37 15 1 -0.12 0.24 -0.24 -0.01 0.00 -0.23 0.00 0.01 -0.37 16 1 0.23 -0.08 0.15 -0.09 0.12 -0.35 0.00 0.08 -0.35 19 20 21 A' A" A' Frequencies -- 1037.2388 1040.1597 1080.0239 Red. masses -- 1.4038 1.4173 1.3636 Frc consts -- 0.8898 0.9035 0.9372 IR Inten -- 0.1426 42.3771 0.0398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.01 0.06 -0.06 0.01 -0.02 0.08 -0.01 2 6 0.00 0.00 0.05 -0.01 0.00 -0.06 -0.04 -0.02 -0.03 3 6 0.02 -0.08 0.01 -0.01 0.09 0.00 0.05 -0.07 -0.01 4 6 0.02 -0.08 -0.01 0.01 -0.09 0.00 0.05 -0.07 0.01 5 6 0.00 0.00 -0.05 0.01 0.00 -0.06 -0.04 -0.02 0.03 6 6 -0.05 0.07 -0.01 -0.06 0.06 0.01 -0.02 0.08 0.01 7 1 0.08 0.31 -0.12 -0.10 -0.25 -0.14 0.02 0.20 -0.13 8 1 -0.06 -0.03 -0.33 0.08 0.04 0.44 0.02 0.01 0.42 9 1 -0.06 -0.03 0.33 -0.08 -0.04 0.44 0.02 0.01 -0.42 10 1 0.03 -0.07 0.25 0.02 -0.07 0.19 0.04 -0.02 -0.31 11 1 0.08 0.31 0.12 0.10 0.25 -0.14 0.02 0.20 0.13 12 1 0.03 -0.07 -0.25 -0.02 0.07 0.19 0.04 -0.02 0.31 13 1 0.28 -0.13 -0.12 -0.26 0.08 -0.13 0.17 -0.10 -0.13 14 1 -0.03 0.07 -0.26 0.04 -0.06 0.21 0.01 0.04 0.32 15 1 -0.03 0.07 0.26 -0.04 0.06 0.21 0.01 0.04 -0.32 16 1 0.28 -0.13 0.12 0.26 -0.08 -0.13 0.17 -0.10 0.13 22 23 24 A" A' A" Frequencies -- 1081.8987 1284.8323 1287.2050 Red. masses -- 1.3268 1.3784 2.1721 Frc consts -- 0.9150 1.3406 2.1204 IR Inten -- 7.3835 0.8835 0.2132 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.04 -0.03 -0.06 -0.01 -0.07 -0.07 0.03 2 6 0.01 0.00 0.00 -0.04 0.08 0.00 0.16 0.08 -0.05 3 6 -0.03 0.07 0.04 0.07 -0.02 0.01 -0.10 -0.01 0.03 4 6 0.03 -0.07 0.04 0.07 -0.02 -0.01 0.10 0.01 0.03 5 6 -0.01 0.00 0.00 -0.04 0.08 0.00 -0.16 -0.08 -0.05 6 6 -0.03 0.07 0.04 -0.03 -0.06 0.01 0.07 0.07 0.03 7 1 -0.07 -0.23 0.06 -0.02 -0.08 0.06 -0.03 0.02 -0.12 8 1 -0.03 -0.01 -0.28 -0.24 0.50 0.00 0.16 0.08 -0.06 9 1 0.03 0.01 -0.28 -0.24 0.50 0.00 -0.16 -0.08 -0.06 10 1 0.06 -0.07 -0.37 0.05 -0.21 -0.18 -0.13 0.41 0.04 11 1 0.07 0.23 0.06 -0.02 -0.08 -0.06 0.03 -0.02 -0.12 12 1 -0.06 0.07 -0.37 0.05 -0.21 0.18 0.13 -0.41 0.04 13 1 -0.21 0.09 0.06 0.08 -0.04 -0.06 0.00 -0.03 -0.12 14 1 0.02 -0.09 -0.37 0.13 -0.17 -0.18 -0.24 0.36 0.05 15 1 -0.02 0.09 -0.37 0.13 -0.17 0.18 0.24 -0.36 0.05 16 1 0.21 -0.09 0.06 0.08 -0.04 0.06 0.00 0.03 -0.12 25 26 27 A' A" A' Frequencies -- 1294.2383 1304.4332 1447.4789 Red. masses -- 2.0111 1.2601 1.3226 Frc consts -- 1.9847 1.2633 1.6327 IR Inten -- 0.5538 0.0007 3.9806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.02 -0.03 -0.05 0.02 0.03 0.01 -0.01 2 6 0.15 0.07 -0.04 -0.02 0.05 0.00 -0.05 0.10 0.00 3 6 -0.09 -0.02 0.02 0.06 -0.01 -0.02 -0.02 -0.02 0.01 4 6 -0.09 -0.02 -0.02 -0.06 0.01 -0.02 -0.02 -0.02 -0.01 5 6 0.15 0.07 0.04 0.02 -0.05 0.00 -0.05 0.10 0.00 6 6 -0.07 -0.06 -0.02 0.03 0.05 0.02 0.03 0.01 0.01 7 1 0.00 0.05 -0.09 -0.03 -0.05 -0.01 -0.16 -0.30 0.06 8 1 0.15 0.08 -0.04 -0.28 0.57 0.00 0.18 -0.37 0.00 9 1 0.15 0.08 0.04 0.28 -0.57 0.00 0.18 -0.37 0.00 10 1 0.13 -0.40 -0.16 -0.04 0.19 0.04 0.11 -0.17 0.02 11 1 0.00 0.05 0.09 0.03 0.05 -0.01 -0.16 -0.30 -0.06 12 1 0.13 -0.40 0.16 0.04 -0.19 0.04 0.11 -0.17 -0.02 13 1 0.03 -0.03 -0.09 0.06 -0.01 0.01 0.33 -0.06 -0.06 14 1 -0.23 0.35 0.16 0.13 -0.15 -0.04 0.06 -0.19 0.02 15 1 -0.23 0.35 -0.16 -0.13 0.15 -0.04 0.06 -0.19 -0.02 16 1 0.03 -0.03 0.09 -0.06 0.01 0.01 0.33 -0.06 0.06 28 29 30 A" A" A' Frequencies -- 1459.9311 1543.5075 1557.1183 Red. masses -- 1.1901 1.3376 1.2918 Frc consts -- 1.4945 1.8775 1.8453 IR Inten -- 0.0000 0.3549 5.4750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.01 -0.08 0.01 -0.01 -0.08 0.01 2 6 0.04 -0.08 0.00 0.03 0.02 -0.02 0.03 0.02 -0.02 3 6 0.03 0.00 0.01 -0.07 0.04 0.01 -0.06 0.04 0.01 4 6 -0.03 0.00 0.01 0.07 -0.04 0.01 -0.06 0.04 -0.01 5 6 -0.04 0.08 0.00 -0.03 -0.02 -0.02 0.03 0.02 0.02 6 6 0.02 0.02 -0.01 0.01 0.08 0.01 -0.01 -0.08 -0.01 7 1 0.20 0.31 -0.03 0.23 0.28 -0.03 0.23 0.29 -0.02 8 1 -0.11 0.22 0.00 0.04 0.02 0.00 0.04 0.01 0.00 9 1 0.11 -0.22 0.00 -0.04 -0.02 0.00 0.04 0.01 0.00 10 1 0.15 -0.24 0.05 0.20 -0.25 0.05 -0.20 0.26 -0.07 11 1 -0.20 -0.31 -0.03 -0.23 -0.28 -0.03 0.23 0.29 0.02 12 1 -0.15 0.24 0.05 -0.20 0.25 0.05 -0.20 0.26 0.07 13 1 -0.36 0.04 0.03 0.37 0.01 -0.03 0.36 0.00 -0.02 14 1 -0.09 0.26 -0.05 0.08 -0.31 0.05 0.08 -0.31 0.07 15 1 0.09 -0.26 -0.05 -0.08 0.31 0.05 0.08 -0.31 -0.07 16 1 0.36 -0.04 0.03 -0.37 -0.01 -0.03 0.36 0.00 0.02 31 32 33 A' A" A" Frequencies -- 1575.4333 1638.7835 3134.8260 Red. masses -- 1.8737 3.4453 1.0844 Frc consts -- 2.7400 5.4515 6.2785 IR Inten -- 0.1948 0.0000 8.5255 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.01 -0.02 0.14 -0.02 -0.01 0.01 0.00 2 6 -0.06 0.13 0.00 0.11 -0.23 0.00 0.05 0.02 -0.01 3 6 0.07 -0.07 0.01 -0.10 0.11 0.02 0.00 -0.01 0.00 4 6 0.07 -0.07 -0.01 0.10 -0.11 0.02 0.00 0.01 0.00 5 6 -0.06 0.13 0.00 -0.11 0.23 0.00 -0.05 -0.02 -0.01 6 6 0.01 -0.09 0.01 0.02 -0.14 -0.02 0.01 -0.01 0.00 7 1 0.20 0.16 0.05 -0.18 -0.08 -0.01 0.10 -0.06 -0.02 8 1 0.12 -0.24 0.00 -0.15 0.32 0.00 -0.61 -0.29 0.12 9 1 0.12 -0.24 0.00 0.15 -0.32 0.00 0.61 0.29 0.12 10 1 -0.19 0.27 -0.09 -0.20 0.22 -0.02 0.03 0.01 0.00 11 1 0.20 0.16 -0.05 0.18 0.08 -0.01 -0.10 0.06 -0.02 12 1 -0.19 0.27 0.09 0.20 -0.22 -0.02 -0.03 -0.01 0.00 13 1 -0.26 -0.06 -0.05 0.18 0.10 0.01 0.01 0.11 -0.02 14 1 -0.09 0.33 -0.09 0.05 -0.30 0.02 -0.02 -0.01 0.00 15 1 -0.09 0.33 0.09 -0.05 0.30 0.02 0.02 0.01 0.00 16 1 -0.26 -0.06 0.05 -0.18 -0.10 0.01 -0.01 -0.11 -0.02 34 35 36 A' A" A" Frequencies -- 3138.1845 3147.7644 3151.9307 Red. masses -- 1.0856 1.0583 1.0615 Frc consts -- 6.2988 6.1782 6.2132 IR Inten -- 33.3616 0.0708 10.7204 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.04 0.00 0.01 0.03 0.00 2 6 -0.05 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 0.00 4 6 0.00 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 0.00 5 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.01 0.00 0.00 -0.01 -0.04 0.00 -0.01 -0.03 0.00 7 1 -0.09 0.06 0.02 0.27 -0.18 -0.06 0.22 -0.15 -0.05 8 1 0.61 0.29 -0.12 0.01 0.01 0.00 0.11 0.05 -0.02 9 1 0.61 0.29 0.12 -0.01 -0.01 0.00 -0.11 -0.05 -0.02 10 1 0.01 0.00 0.00 0.36 0.20 0.00 0.31 0.18 0.01 11 1 -0.09 0.06 -0.02 -0.27 0.18 -0.06 -0.22 0.15 -0.05 12 1 0.01 0.00 0.00 -0.36 -0.20 0.00 -0.31 -0.18 0.01 13 1 -0.01 -0.10 0.02 -0.03 -0.28 0.06 0.03 0.32 -0.06 14 1 0.01 0.01 0.00 0.33 0.14 0.00 -0.39 -0.16 0.01 15 1 0.01 0.01 0.00 -0.33 -0.14 0.00 0.39 0.16 0.01 16 1 -0.01 -0.10 -0.02 0.03 0.28 0.06 -0.03 -0.32 -0.06 37 38 39 A' A' A" Frequencies -- 3157.0585 3162.8657 3225.8881 Red. masses -- 1.0553 1.0597 1.1165 Frc consts -- 6.1970 6.2457 6.8454 IR Inten -- 31.6990 5.1860 0.0835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.03 0.00 0.06 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.02 -0.01 0.03 -0.02 0.00 -0.02 -0.03 0.00 4 6 -0.03 0.02 0.01 0.03 -0.02 0.00 0.02 0.03 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 0.03 0.00 -0.06 0.01 -0.01 7 1 0.29 -0.19 -0.07 0.27 -0.18 -0.06 -0.38 0.27 0.09 8 1 0.00 0.00 0.00 0.09 0.05 -0.02 -0.02 -0.01 0.00 9 1 0.00 0.00 0.00 0.09 0.05 0.02 0.02 0.01 0.00 10 1 -0.33 -0.18 0.00 -0.31 -0.17 -0.01 0.33 0.19 0.00 11 1 0.29 -0.19 0.07 0.27 -0.18 0.06 0.38 -0.27 0.09 12 1 -0.33 -0.18 0.00 -0.31 -0.17 0.01 -0.33 -0.19 0.00 13 1 -0.03 -0.32 0.06 0.03 0.34 -0.07 0.02 0.27 -0.05 14 1 0.33 0.14 0.00 -0.34 -0.14 0.01 0.20 0.08 0.00 15 1 0.33 0.14 0.00 -0.34 -0.14 -0.01 -0.20 -0.08 0.00 16 1 -0.03 -0.32 -0.06 0.03 0.34 0.07 -0.02 -0.27 -0.05 40 41 42 A" A' A' Frequencies -- 3227.2171 3237.2798 3241.1746 Red. masses -- 1.1157 1.1149 1.1143 Frc consts -- 6.8461 6.8839 6.8970 IR Inten -- 1.1057 14.7523 48.4572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.05 0.00 0.01 0.05 0.00 -0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.03 -0.05 0.01 0.03 0.04 -0.01 0.03 0.04 -0.01 4 6 0.03 0.05 0.01 0.03 0.04 0.01 0.03 0.04 0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.03 0.00 0.00 -0.05 0.00 -0.01 0.05 0.00 0.01 7 1 0.22 -0.15 -0.05 0.31 -0.22 -0.08 -0.27 0.19 0.07 8 1 0.09 0.04 -0.02 0.00 0.00 0.00 -0.09 -0.04 0.02 9 1 -0.09 -0.04 -0.02 0.00 0.00 0.00 -0.09 -0.04 -0.02 10 1 -0.19 -0.11 0.00 0.31 0.18 0.00 -0.28 -0.16 0.00 11 1 -0.22 0.15 -0.05 0.31 -0.22 0.08 -0.27 0.19 -0.07 12 1 0.19 0.11 0.00 0.31 0.18 0.00 -0.28 -0.16 0.00 13 1 0.03 0.46 -0.09 -0.02 -0.34 0.07 -0.02 -0.37 0.07 14 1 0.36 0.14 0.00 -0.30 -0.12 0.00 -0.34 -0.13 0.00 15 1 -0.36 -0.14 0.00 -0.30 -0.12 0.00 -0.34 -0.13 0.00 16 1 -0.03 -0.46 -0.09 -0.02 -0.34 -0.07 -0.02 -0.37 -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 -- 406.19027 505.16107 790.56677 X 0.00000 -0.43468 0.90059 Y 0.00000 0.90059 0.43468 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21323 0.17146 0.10956 Rotational constants (GHZ): 4.44309 3.57261 2.28284 1 imaginary frequencies ignored. Zero-point vibrational energy 369560.0 (Joules/Mol) 88.32696 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.53 373.01 488.37 552.85 576.17 (Kelvin) 580.92 628.32 1075.20 1105.12 1127.75 1200.08 1245.01 1385.13 1413.49 1427.24 1458.64 1470.25 1492.35 1496.56 1553.91 1556.61 1848.58 1852.00 1862.12 1876.79 2082.60 2100.51 2220.76 2240.34 2266.69 2357.84 4510.31 4515.14 4528.93 4534.92 4542.30 4550.65 4641.33 4643.24 4657.72 4663.32 Zero-point correction= 0.140758 (Hartree/Particle) Thermal correction to Energy= 0.147099 Thermal correction to Enthalpy= 0.148044 Thermal correction to Gibbs Free Energy= 0.111335 Sum of electronic and zero-point Energies= -234.402321 Sum of electronic and thermal Energies= -234.395980 Sum of electronic and thermal Enthalpies= -234.395035 Sum of electronic and thermal Free Energies= -234.431744 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.306 24.518 77.259 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.586 Vibrational 90.529 18.556 11.543 Vibration 1 0.613 1.920 2.890 Vibration 2 0.668 1.747 1.667 Vibration 3 0.719 1.597 1.215 Vibration 4 0.753 1.504 1.022 Vibration 5 0.766 1.469 0.961 Vibration 6 0.769 1.462 0.949 Vibration 7 0.797 1.390 0.837 Q Log10(Q) Ln(Q) Total Bot 0.615803D-51 -51.210558 -117.916667 Total V=0 0.341569D+14 13.533479 31.161987 Vib (Bot) 0.146133D-63 -63.835251 -146.986096 Vib (Bot) 1 0.152201D+01 0.182418 0.420033 Vib (Bot) 2 0.749473D+00 -0.125244 -0.288385 Vib (Bot) 3 0.547234D+00 -0.261827 -0.602878 Vib (Bot) 4 0.469136D+00 -0.328701 -0.756862 Vib (Bot) 5 0.444933D+00 -0.351705 -0.809831 Vib (Bot) 6 0.440223D+00 -0.356327 -0.820474 Vib (Bot) 7 0.396888D+00 -0.401332 -0.924100 Vib (V=0) 0.810562D+01 0.908786 2.092558 Vib (V=0) 1 0.210204D+01 0.322640 0.742906 Vib (V=0) 2 0.140095D+01 0.146422 0.337150 Vib (V=0) 3 0.124126D+01 0.093863 0.216126 Vib (V=0) 4 0.118563D+01 0.073949 0.170274 Vib (V=0) 5 0.116930D+01 0.067927 0.156407 Vib (V=0) 6 0.116618D+01 0.066766 0.153734 Vib (V=0) 7 0.113837D+01 0.056285 0.129600 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144177D+06 5.158895 11.878796 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005097 -0.000018517 -0.000032851 2 6 0.000019762 -0.000016598 -0.000023681 3 6 -0.000019608 0.000007594 0.000101975 4 6 -0.000019608 0.000007594 -0.000101975 5 6 0.000019762 -0.000016598 0.000023681 6 6 0.000005097 -0.000018517 0.000032851 7 1 0.000000430 0.000003808 0.000023268 8 1 -0.000019722 0.000011703 0.000003045 9 1 -0.000019722 0.000011703 -0.000003045 10 1 0.000006086 0.000013892 -0.000011428 11 1 0.000000430 0.000003808 -0.000023268 12 1 0.000006086 0.000013892 0.000011428 13 1 -0.000004664 -0.000003090 0.000017377 14 1 0.000012619 0.000001207 -0.000036532 15 1 0.000012619 0.000001207 0.000036532 16 1 -0.000004664 -0.000003090 -0.000017377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101975 RMS 0.000026455 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064574 RMS 0.000010576 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03087 0.00178 0.00551 0.00686 0.00937 Eigenvalues --- 0.01015 0.01236 0.01506 0.02168 0.02432 Eigenvalues --- 0.02454 0.02543 0.02647 0.02657 0.02879 Eigenvalues --- 0.04081 0.04521 0.05136 0.05202 0.05272 Eigenvalues --- 0.05797 0.05840 0.06292 0.06328 0.09634 Eigenvalues --- 0.12019 0.12211 0.16281 0.30644 0.31626 Eigenvalues --- 0.34582 0.34924 0.35770 0.35980 0.35991 Eigenvalues --- 0.36075 0.36110 0.36368 0.37266 0.39888 Eigenvalues --- 0.42923 0.51367 Eigenvalue 1 is -3.09D-02 should be greater than 0.000000 Eigenvector: R2 R7 D53 D16 D34 1 0.51799 -0.51503 0.15745 -0.15745 -0.15657 D44 D50 D6 D24 D40 1 0.15657 -0.11626 0.11626 0.11566 -0.11566 Angle between quadratic step and forces= 46.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044409 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 1.61D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63322 0.00000 0.00000 0.00009 0.00009 2.63331 R2 4.16382 0.00000 0.00000 0.00139 0.00139 4.16521 R3 2.05412 0.00001 0.00000 0.00001 0.00001 2.05413 R4 2.05387 0.00001 0.00000 0.00001 0.00001 2.05389 R5 2.63322 -0.00001 0.00000 -0.00033 -0.00033 2.63289 R6 2.06187 0.00001 0.00000 0.00003 0.00003 2.06190 R7 4.16364 0.00006 0.00000 0.00327 0.00327 4.16691 R8 2.05412 0.00001 0.00000 0.00000 0.00000 2.05412 R9 2.05387 0.00001 0.00000 0.00001 0.00001 2.05387 R10 2.63322 -0.00001 0.00000 -0.00033 -0.00033 2.63289 R11 2.05387 0.00001 0.00000 0.00001 0.00001 2.05387 R12 2.05412 0.00001 0.00000 0.00000 0.00000 2.05412 R13 2.63322 0.00000 0.00000 0.00009 0.00009 2.63331 R14 2.06187 0.00001 0.00000 0.00003 0.00003 2.06190 R15 2.05387 0.00001 0.00000 0.00001 0.00001 2.05389 R16 2.05412 0.00001 0.00000 0.00001 0.00001 2.05413 R17 4.20470 0.00000 0.00000 0.00065 0.00065 4.20535 R18 4.20451 0.00000 0.00000 -0.00070 -0.00070 4.20381 A1 1.80734 0.00000 0.00000 -0.00016 -0.00016 1.80719 A2 2.08946 -0.00001 0.00000 -0.00009 -0.00009 2.08937 A3 2.07532 0.00001 0.00000 0.00018 0.00018 2.07550 A4 1.77932 0.00001 0.00000 0.00010 0.00010 1.77942 A5 1.58075 0.00000 0.00000 -0.00018 -0.00018 1.58057 A6 1.99675 0.00000 0.00000 0.00004 0.00004 1.99680 A7 2.13295 0.00001 0.00000 0.00030 0.00030 2.13325 A8 2.04458 -0.00002 0.00000 -0.00013 -0.00013 2.04446 A9 2.04457 0.00001 0.00000 0.00016 0.00016 2.04472 A10 1.80738 -0.00001 0.00000 -0.00049 -0.00049 1.80689 A11 2.08946 0.00000 0.00000 0.00013 0.00013 2.08959 A12 2.07529 0.00001 0.00000 0.00027 0.00027 2.07556 A13 1.77933 0.00001 0.00000 0.00034 0.00034 1.77967 A14 1.58075 -0.00002 0.00000 -0.00097 -0.00097 1.57978 A15 1.99676 0.00000 0.00000 0.00016 0.00016 1.99692 A16 1.80738 -0.00001 0.00000 -0.00049 -0.00049 1.80689 A17 1.58075 -0.00002 0.00000 -0.00097 -0.00097 1.57978 A18 1.77933 0.00001 0.00000 0.00034 0.00034 1.77967 A19 2.07529 0.00001 0.00000 0.00027 0.00027 2.07556 A20 2.08946 0.00000 0.00000 0.00013 0.00013 2.08959 A21 1.99676 0.00000 0.00000 0.00016 0.00016 1.99692 A22 2.13295 0.00001 0.00000 0.00030 0.00030 2.13325 A23 2.04457 0.00001 0.00000 0.00016 0.00016 2.04472 A24 2.04458 -0.00002 0.00000 -0.00013 -0.00013 2.04446 A25 1.80734 0.00000 0.00000 -0.00016 -0.00016 1.80719 A26 1.58075 0.00000 0.00000 -0.00018 -0.00018 1.58057 A27 1.77932 0.00001 0.00000 0.00010 0.00010 1.77942 A28 2.07532 0.00001 0.00000 0.00018 0.00018 2.07550 A29 2.08946 -0.00001 0.00000 -0.00009 -0.00009 2.08937 A30 1.99675 0.00000 0.00000 0.00004 0.00004 1.99680 A31 1.56084 0.00000 0.00000 0.00018 0.00018 1.56102 A32 1.56084 0.00000 0.00000 0.00018 0.00018 1.56102 A33 1.56085 0.00002 0.00000 0.00097 0.00097 1.56181 A34 1.56085 0.00002 0.00000 0.00097 0.00097 1.56181 D1 1.11876 0.00000 0.00000 0.00060 0.00060 1.11935 D2 -1.64368 -0.00001 0.00000 -0.00041 -0.00041 -1.64409 D3 3.08236 0.00001 0.00000 0.00057 0.00057 3.08293 D4 0.31993 0.00000 0.00000 -0.00045 -0.00045 0.31948 D5 -0.59736 0.00000 0.00000 0.00084 0.00084 -0.59651 D6 2.92339 -0.00001 0.00000 -0.00017 -0.00017 2.92323 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09401 -0.00001 0.00000 -0.00011 -0.00011 -2.09412 D9 2.18001 0.00000 0.00000 -0.00012 -0.00012 2.17989 D10 -2.18001 0.00000 0.00000 0.00012 0.00012 -2.17989 D11 2.00917 0.00000 0.00000 0.00001 0.00001 2.00918 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09401 0.00001 0.00000 0.00011 0.00011 2.09412 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00917 0.00000 0.00000 -0.00001 -0.00001 -2.00918 D16 1.84753 0.00001 0.00000 -0.00026 -0.00026 1.84727 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80478 -0.00001 0.00000 -0.00003 -0.00003 -1.80481 D19 -1.11877 0.00001 0.00000 -0.00043 -0.00043 -1.11921 D20 -3.08242 0.00000 0.00000 -0.00058 -0.00058 -3.08300 D21 0.59735 -0.00001 0.00000 -0.00178 -0.00178 0.59557 D22 1.64367 0.00001 0.00000 0.00052 0.00052 1.64419 D23 -0.31999 0.00000 0.00000 0.00038 0.00038 -0.31961 D24 -2.92340 -0.00001 0.00000 -0.00083 -0.00083 -2.92423 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09398 0.00000 0.00000 -0.00006 -0.00006 2.09391 D27 -2.18003 0.00000 0.00000 -0.00009 -0.00009 -2.18012 D28 2.18003 0.00000 0.00000 0.00009 0.00009 2.18012 D29 -2.00918 0.00000 0.00000 0.00003 0.00003 -2.00915 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09398 0.00000 0.00000 0.00006 0.00006 -2.09391 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00918 0.00000 0.00000 -0.00003 -0.00003 2.00915 D34 -1.84756 0.00002 0.00000 0.00107 0.00107 -1.84649 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80480 0.00001 0.00000 -0.00006 -0.00006 1.80474 D37 1.11877 -0.00001 0.00000 0.00043 0.00043 1.11921 D38 -1.64367 -0.00001 0.00000 -0.00052 -0.00052 -1.64419 D39 -0.59735 0.00001 0.00000 0.00178 0.00178 -0.59557 D40 2.92340 0.00001 0.00000 0.00083 0.00083 2.92423 D41 3.08242 0.00000 0.00000 0.00058 0.00058 3.08300 D42 0.31999 0.00000 0.00000 -0.00038 -0.00038 0.31961 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84756 -0.00002 0.00000 -0.00107 -0.00107 1.84649 D45 -1.80480 -0.00001 0.00000 0.00006 0.00006 -1.80474 D46 -1.11876 0.00000 0.00000 -0.00060 -0.00060 -1.11935 D47 0.59736 0.00000 0.00000 -0.00084 -0.00084 0.59651 D48 -3.08236 -0.00001 0.00000 -0.00057 -0.00057 -3.08293 D49 1.64368 0.00001 0.00000 0.00041 0.00041 1.64409 D50 -2.92339 0.00001 0.00000 0.00017 0.00017 -2.92323 D51 -0.31993 0.00000 0.00000 0.00045 0.00045 -0.31948 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84753 -0.00001 0.00000 0.00026 0.00026 -1.84727 D54 1.80478 0.00001 0.00000 0.00003 0.00003 1.80481 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002320 0.001800 NO RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-3.513570D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RB3LYP|6-31G(d)|C6H10|AWP13|27-Nov -2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Boat_Act_Energy_Calc||0,1|C,-0.3791339603,1.1729104034,1.1017 000816|C,-0.3700057478,-0.1816945981,1.4282479827|C,0.6962284034,-1.01 72486245,1.1016515994|C,0.6962284034,-1.0172486245,-1.1016515994|C,-0. 3700057478,-0.1816945981,-1.4282479827|C,-0.3791339603,1.1729104034,-1 .1017000816|H,-1.2553468319,1.7755469895,1.3267248109|H,-1.3351649246, -0.6556002334,1.6136425596|H,-1.3351649246,-0.6556002334,-1.6136425596 |H,0.5586008214,1.7222797347,-1.1125164108|H,-1.2553468319,1.775546989 5,-1.3267248109|H,0.5586008214,1.7222797347,1.1125164108|H,0.637278409 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WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 19:43:22 2015.