Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1852. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\jx1011\Desktop\BOATREAL BBB.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.17845 1.20625 -1.07038 C 0.4141 0.00002 -1.38971 C -0.17845 -1.20628 -1.07 C -0.17845 -1.20628 1.07 C 0.4141 0.00002 1.38971 C -0.17845 1.20625 1.07038 H 0.34044 2.12383 -1.2756 H 1.47561 0. -1.56811 H 1.47561 0. 1.56811 H -1.24975 1.28085 1.09628 H 0.34044 2.12383 1.2756 H -1.24975 1.28085 -1.09628 H 0.34021 -2.12391 -1.27559 H -1.24977 -1.28073 -1.09605 H -1.24977 -1.28073 1.09605 H 0.34021 -2.12391 1.27559 Add virtual bond connecting atoms C4 and C3 Dist= 4.04D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.05D+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) 1.3813 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1408 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.1926 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1921 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3663 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6479 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8737 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0168 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3819 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7028 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6687 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4751 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4736 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.381 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6471 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8601 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0368 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3896 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6949 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.381 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3896 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0368 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8601 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6471 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6949 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6687 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4736 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4751 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3663 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3819 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0168 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8737 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6479 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7028 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 88.6181 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 88.6181 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 88.6104 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 88.6104 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7823 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.9252 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9594 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.2519 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3859 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9066 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1457 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.35 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.35 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5042 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1457 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5042 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 106.1035 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -102.7974 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.7897 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.0017 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.3919 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 93.9181 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -17.2939 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -166.9003 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 120.1363 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.3634 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.3634 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.5003 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -120.1363 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.5003 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -106.1224 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 102.8222 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.7897 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -93.9181 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.3919 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 166.9003 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.0017 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 17.2939 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 106.1224 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -102.8222 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.7823 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.3859 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -175.9594 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 93.9252 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -166.9066 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -17.2519 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -106.1035 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 102.7974 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-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178446 1.206249 -1.070375 2 6 0 0.414104 0.000017 -1.389707 3 6 0 -0.178446 -1.206275 -1.069999 4 6 0 -0.178446 -1.206275 1.069999 5 6 0 0.414104 0.000017 1.389707 6 6 0 -0.178446 1.206249 1.070375 7 1 0 0.340439 2.123829 -1.275598 8 1 0 1.475605 0.000003 -1.568112 9 1 0 1.475605 0.000003 1.568112 10 1 0 -1.249752 1.280854 1.096281 11 1 0 0.340439 2.123829 1.275598 12 1 0 -1.249752 1.280854 -1.096281 13 1 0 0.340210 -2.123910 -1.275592 14 1 0 -1.249774 -1.280725 -1.096049 15 1 0 -1.249774 -1.280725 1.096049 16 1 0 0.340210 -2.123910 1.275592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412524 1.381474 0.000000 4 C 3.225131 2.802929 2.139998 0.000000 5 C 2.803233 2.779414 2.802929 1.381474 0.000000 6 C 2.140750 2.803233 3.225131 2.412524 1.381334 7 H 1.073923 2.128151 3.376552 4.106173 3.408791 8 H 2.106812 1.076389 2.106919 3.339255 3.142527 9 H 3.339540 3.142527 3.339255 2.106919 1.076389 10 H 2.418194 3.254089 3.467892 2.708172 2.120155 11 H 2.571922 3.408791 4.106173 3.376552 2.128151 12 H 1.074213 2.120155 2.708172 3.467892 3.254089 13 H 3.376548 2.128274 1.073930 2.571547 3.408863 14 H 2.708033 2.120147 1.074228 2.417654 3.253886 15 H 3.467878 3.253886 2.417654 1.074228 2.120147 16 H 4.106400 3.408863 2.571547 1.073930 2.128274 6 7 8 9 10 6 C 0.000000 7 H 2.571922 0.000000 8 H 3.339540 2.425861 0.000000 9 H 2.106812 3.726382 3.136224 0.000000 10 H 1.074213 2.977436 4.020838 3.048077 0.000000 11 H 1.073923 2.551196 3.726382 2.425861 1.808720 12 H 2.418194 1.808720 3.048077 4.020838 2.192562 13 H 4.106400 4.247739 2.426045 3.726497 4.443667 14 H 3.467878 3.761915 3.048081 4.020660 3.371646 15 H 2.708033 4.443476 4.020660 3.048081 2.561579 16 H 3.376548 4.954983 3.726497 2.426045 3.761987 11 12 13 14 15 11 H 0.000000 12 H 2.977436 0.000000 13 H 4.954983 3.761987 0.000000 14 H 4.443476 2.561579 1.808659 0.000000 15 H 3.761915 3.371646 2.977195 2.192098 0.000000 16 H 4.247739 4.443667 2.551184 2.977195 1.808659 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178446 -1.206249 1.070375 2 6 0 0.414104 -0.000017 1.389707 3 6 0 -0.178446 1.206275 1.069999 4 6 0 -0.178446 1.206275 -1.069999 5 6 0 0.414104 -0.000017 -1.389707 6 6 0 -0.178446 -1.206249 -1.070375 7 1 0 0.340439 -2.123829 1.275598 8 1 0 1.475605 -0.000003 1.568112 9 1 0 1.475605 -0.000003 -1.568112 10 1 0 -1.249752 -1.280854 -1.096281 11 1 0 0.340439 -2.123829 -1.275598 12 1 0 -1.249752 -1.280854 1.096281 13 1 0 0.340210 2.123910 1.275592 14 1 0 -1.249774 1.280725 1.096049 15 1 0 -1.249774 1.280725 -1.096049 16 1 0 0.340210 2.123910 -1.275592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353343 3.7581403 2.3802043 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 228.8305672595 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) = -234.540456129 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 9.10D-02 1.31D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.35D-02 4.86D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.38D-04 2.42D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.03D-07 1.46D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.54D-09 8.16D-06. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.24D-12 4.17D-07. 6 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.59D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 150 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17904 -10.17903 -10.17901 -10.17901 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80358 -0.75961 -0.69095 -0.63892 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48259 -0.45116 -0.43956 Alpha occ. eigenvalues -- -0.39946 -0.38161 -0.37385 -0.35301 -0.34420 Alpha occ. eigenvalues -- -0.33469 -0.23451 -0.20692 Alpha virt. eigenvalues -- 0.00103 0.02214 0.09749 0.11804 0.13195 Alpha virt. eigenvalues -- 0.14519 0.14689 0.17899 0.18957 0.19805 Alpha virt. eigenvalues -- 0.20300 0.23940 0.24203 0.26946 0.33069 Alpha virt. eigenvalues -- 0.36954 0.41458 0.48172 0.50558 0.54224 Alpha virt. eigenvalues -- 0.55701 0.55980 0.57928 0.61239 0.62061 Alpha virt. eigenvalues -- 0.64038 0.64997 0.67851 0.72217 0.74154 Alpha virt. eigenvalues -- 0.78762 0.80557 0.84670 0.86293 0.88316 Alpha virt. eigenvalues -- 0.88549 0.89236 0.90485 0.91760 0.93642 Alpha virt. eigenvalues -- 0.95249 0.96993 0.99368 1.02583 1.13141 Alpha virt. eigenvalues -- 1.15341 1.22138 1.24587 1.29323 1.42469 Alpha virt. eigenvalues -- 1.52136 1.55522 1.56360 1.63389 1.66340 Alpha virt. eigenvalues -- 1.73482 1.77649 1.82346 1.86833 1.91867 Alpha virt. eigenvalues -- 1.97190 2.03256 2.05918 2.07504 2.10035 Alpha virt. eigenvalues -- 2.10198 2.17877 2.19803 2.27056 2.27179 Alpha virt. eigenvalues -- 2.32423 2.33687 2.38879 2.52133 2.53156 Alpha virt. eigenvalues -- 2.59532 2.61002 2.77429 2.82980 2.87312 Alpha virt. eigenvalues -- 2.92589 4.14233 4.27747 4.31857 4.40364 Alpha virt. eigenvalues -- 4.43178 4.54714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096550 0.576055 -0.041910 -0.025166 -0.029039 0.108602 2 C 0.576055 4.717755 0.575781 -0.029068 -0.050037 -0.029039 3 C -0.041910 0.575781 5.096602 0.108952 -0.029068 -0.025166 4 C -0.025166 -0.029068 0.108952 5.096602 0.575781 -0.041910 5 C -0.029039 -0.050037 -0.029068 0.575781 4.717755 0.576055 6 C 0.108602 -0.029039 -0.025166 -0.041910 0.576055 5.096550 7 H 0.366578 -0.025945 0.005722 0.000257 0.000407 -0.008853 8 H -0.056195 0.380597 -0.056206 0.000436 -0.001399 0.000436 9 H 0.000436 -0.001399 0.000436 -0.056206 0.380597 -0.056195 10 H -0.014655 -0.001680 0.001408 -0.009744 -0.035268 0.372711 11 H -0.008853 0.000407 0.000257 0.005722 -0.025945 0.366578 12 H 0.372711 -0.035268 -0.009744 0.001408 -0.001680 -0.014655 13 H 0.005722 -0.025944 0.366576 -0.008886 0.000407 0.000257 14 H -0.009740 -0.035269 0.372700 -0.014694 -0.001679 0.001411 15 H 0.001411 -0.001679 -0.014694 0.372700 -0.035269 -0.009740 16 H 0.000257 0.000407 -0.008886 0.366576 -0.025944 0.005722 7 8 9 10 11 12 1 C 0.366578 -0.056195 0.000436 -0.014655 -0.008853 0.372711 2 C -0.025945 0.380597 -0.001399 -0.001680 0.000407 -0.035268 3 C 0.005722 -0.056206 0.000436 0.001408 0.000257 -0.009744 4 C 0.000257 0.000436 -0.056206 -0.009744 0.005722 0.001408 5 C 0.000407 -0.001399 0.380597 -0.035268 -0.025945 -0.001680 6 C -0.008853 0.000436 -0.056195 0.372711 0.366578 -0.014655 7 H 0.567321 -0.007522 0.000077 0.001112 -0.002165 -0.042044 8 H -0.007522 0.619640 -0.000457 -0.000072 0.000077 0.006183 9 H 0.000077 -0.000457 0.619640 0.006183 -0.007522 -0.000072 10 H 0.001112 -0.000072 0.006183 0.574819 -0.042044 -0.005131 11 H -0.002165 0.000077 -0.007522 -0.042044 0.567321 0.001112 12 H -0.042044 0.006183 -0.000072 -0.005131 0.001112 0.574819 13 H -0.000240 -0.007516 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000053 0.006182 -0.000072 -0.000226 -0.000011 0.005327 15 H -0.000011 -0.000072 0.006182 0.005327 -0.000053 -0.000226 16 H -0.000002 0.000077 -0.007516 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005722 -0.009740 0.001411 0.000257 2 C -0.025944 -0.035269 -0.001679 0.000407 3 C 0.366576 0.372700 -0.014694 -0.008886 4 C -0.008886 -0.014694 0.372700 0.366576 5 C 0.000407 -0.001679 -0.035269 -0.025944 6 C 0.000257 0.001411 -0.009740 0.005722 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007516 0.006182 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006182 -0.007516 10 H -0.000011 -0.000226 0.005327 -0.000053 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005327 -0.000226 -0.000011 13 H 0.567325 -0.042033 0.001115 -0.002168 14 H -0.042033 0.574854 -0.005142 0.001115 15 H 0.001115 -0.005142 0.574854 -0.042033 16 H -0.002168 0.001115 -0.042033 0.567325 Mulliken charges: 1 1 C -0.342763 2 C -0.015676 3 C -0.342761 4 C -0.342761 5 C -0.015676 6 C -0.342763 7 H 0.145363 8 H 0.115811 9 H 0.115811 10 H 0.147323 11 H 0.145363 12 H 0.147323 13 H 0.145373 14 H 0.147330 15 H 0.147330 16 H 0.145373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050078 2 C 0.100135 3 C -0.050057 4 C -0.050057 5 C 0.100135 6 C -0.050078 APT charges: 1 1 C -0.860946 2 C -0.425959 3 C -0.861078 4 C -0.861078 5 C -0.425959 6 C -0.860946 7 H 0.495917 8 H 0.400470 9 H 0.400470 10 H 0.377827 11 H 0.495917 12 H 0.377827 13 H 0.496005 14 H 0.377764 15 H 0.377764 16 H 0.496005 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012798 2 C -0.025488 3 C 0.012691 4 C 0.012691 5 C -0.025488 6 C 0.012798 Electronic spatial extent (au): = 585.5558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0562 Y= 0.0002 Z= 0.0000 Tot= 0.0562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4704 YY= -35.5380 ZZ= -42.6474 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4149 YY= 2.3473 ZZ= -4.7621 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1666 YYY= -0.0009 ZZZ= 0.0000 XYY= 1.5962 XXY= -0.0014 XXZ= 0.0000 XZZ= 2.1724 YZZ= 0.0032 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7949 YYYY= -311.9379 ZZZZ= -413.3940 XXXY= 0.0028 XXXZ= 0.0000 YYYX= 0.0015 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.7149 XXZZ= -75.5250 YYZZ= -115.8940 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0018 N-N= 2.288305672595D+02 E-N=-1.000081378212D+03 KE= 2.325255568776D+02 Symmetry A' KE= 1.161678017053D+02 Symmetry A" KE= 1.163577551723D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.723 0.019 133.426 0.000 0.000 117.732 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001240650 0.002129570 0.002429530 2 6 -0.002329511 -0.000001054 -0.009639857 3 6 0.001215091 -0.002131797 0.002519365 4 6 0.001215091 -0.002131797 -0.002519365 5 6 -0.002329511 -0.000001054 0.009639857 6 6 0.001240650 0.002129570 -0.002429530 7 1 0.003777012 0.008260459 -0.002910920 8 1 0.010213213 0.000000036 -0.000966490 9 1 0.010213213 0.000000036 0.000966490 10 1 -0.008953087 0.001033359 0.000731861 11 1 0.003777012 0.008260459 0.002910920 12 1 -0.008953087 0.001033359 -0.000731861 13 1 0.003783074 -0.008254139 -0.002905379 14 1 -0.008946442 -0.001036433 -0.000755606 15 1 -0.008946442 -0.001036433 0.000755606 16 1 0.003783074 -0.008254139 0.002905379 ------------------------------------------------------------------- Cartesian Forces: Max 0.010213213 RMS 0.004887253 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012896448 RMS 0.003911448 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03076 0.00197 0.00563 0.00819 0.01036 Eigenvalues --- 0.01100 0.01241 0.01538 0.02302 0.02573 Eigenvalues --- 0.02676 0.02730 0.02812 0.02825 0.03104 Eigenvalues --- 0.04172 0.04584 0.05259 0.05328 0.05430 Eigenvalues --- 0.05974 0.06115 0.06818 0.07177 0.09799 Eigenvalues --- 0.12174 0.12379 0.17200 0.32742 0.33751 Eigenvalues --- 0.37598 0.37978 0.38535 0.38735 0.38799 Eigenvalues --- 0.38820 0.38844 0.39091 0.40209 0.42255 Eigenvalues --- 0.46039 0.54901 Eigenvectors required to have negative eigenvalues: R7 R2 D44 D34 D53 1 -0.50998 0.50948 0.15710 -0.15710 0.15710 D16 D40 D24 D50 D6 1 -0.15710 -0.11667 0.11667 -0.11662 0.11662 RFO step: Lambda0=6.676523740D-08 Lambda=-4.88430733D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02568672 RMS(Int)= 0.00012002 Iteration 2 RMS(Cart)= 0.00009815 RMS(Int)= 0.00004998 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004998 ClnCor: largest displacement from symmetrization is 9.50D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 0.01289 0.00000 0.02255 0.02255 2.63289 R2 4.04543 0.00534 0.00000 0.08604 0.08614 4.13157 R3 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 R4 2.02997 0.00899 0.00000 0.02283 0.02283 2.05280 R5 2.61061 0.01290 0.00000 0.02230 0.02230 2.63291 R6 2.03408 0.01023 0.00000 0.02636 0.02636 2.06044 R7 4.04401 0.00529 0.00000 0.08741 0.08751 4.13152 R8 2.02943 0.00944 0.00000 0.02368 0.02368 2.05311 R9 2.03000 0.00898 0.00000 0.02280 0.02280 2.05280 R10 2.61061 0.01290 0.00000 0.02230 0.02230 2.63291 R11 2.03000 0.00898 0.00000 0.02280 0.02280 2.05280 R12 2.02943 0.00944 0.00000 0.02368 0.02368 2.05311 R13 2.61034 0.01289 0.00000 0.02255 0.02255 2.63289 R14 2.03408 0.01023 0.00000 0.02636 0.02636 2.06044 R15 2.02997 0.00899 0.00000 0.02283 0.02283 2.05280 R16 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 R17 4.14334 0.00117 0.00000 0.03971 0.03961 4.18295 R18 4.14246 0.00117 0.00000 0.04031 0.04021 4.18268 A1 1.80408 0.00073 0.00000 0.00585 0.00576 1.80985 A2 2.08825 -0.00008 0.00000 0.00008 -0.00003 2.08822 A3 2.07474 0.00007 0.00000 -0.00004 -0.00004 2.07470 A4 1.76308 0.00089 0.00000 0.01565 0.01562 1.77869 A5 1.59491 -0.00113 0.00000 -0.01169 -0.01160 1.58331 A6 2.00194 -0.00029 0.00000 -0.00563 -0.00559 1.99635 A7 2.12352 0.00033 0.00000 0.00722 0.00717 2.13069 A8 2.05033 -0.00034 0.00000 -0.00521 -0.00520 2.04513 A9 2.05030 -0.00033 0.00000 -0.00518 -0.00517 2.04513 A10 1.80434 0.00073 0.00000 0.00560 0.00551 1.80985 A11 2.08824 -0.00008 0.00000 0.00010 0.00000 2.08824 A12 2.07450 0.00007 0.00000 0.00018 0.00018 2.07468 A13 1.76343 0.00088 0.00000 0.01536 0.01532 1.77874 A14 1.59505 -0.00112 0.00000 -0.01188 -0.01179 1.58326 A15 2.00180 -0.00029 0.00000 -0.00550 -0.00546 1.99634 A16 1.80434 0.00073 0.00000 0.00560 0.00551 1.80985 A17 1.59505 -0.00112 0.00000 -0.01188 -0.01179 1.58326 A18 1.76343 0.00088 0.00000 0.01536 0.01532 1.77874 A19 2.07450 0.00007 0.00000 0.00018 0.00018 2.07468 A20 2.08824 -0.00008 0.00000 0.00010 0.00000 2.08824 A21 2.00180 -0.00029 0.00000 -0.00550 -0.00546 1.99634 A22 2.12352 0.00033 0.00000 0.00722 0.00717 2.13069 A23 2.05030 -0.00033 0.00000 -0.00518 -0.00517 2.04513 A24 2.05033 -0.00034 0.00000 -0.00521 -0.00520 2.04513 A25 1.80408 0.00073 0.00000 0.00585 0.00576 1.80985 A26 1.59491 -0.00113 0.00000 -0.01169 -0.01160 1.58331 A27 1.76308 0.00089 0.00000 0.01565 0.01562 1.77869 A28 2.07474 0.00007 0.00000 -0.00004 -0.00004 2.07470 A29 2.08825 -0.00008 0.00000 0.00008 -0.00003 2.08822 A30 2.00194 -0.00029 0.00000 -0.00563 -0.00559 1.99635 A31 1.54668 0.00113 0.00000 0.01169 0.01160 1.55828 A32 1.54668 0.00113 0.00000 0.01169 0.01160 1.55828 A33 1.54654 0.00112 0.00000 0.01188 0.01179 1.55834 A34 1.54654 0.00112 0.00000 0.01188 0.01179 1.55834 D1 1.13066 -0.00171 0.00000 -0.01592 -0.01591 1.11476 D2 -1.63930 -0.00061 0.00000 -0.00514 -0.00511 -1.64441 D3 3.07107 -0.00013 0.00000 0.00772 0.00769 3.07876 D4 0.30110 0.00097 0.00000 0.01850 0.01848 0.31958 D5 -0.60015 -0.00083 0.00000 -0.00551 -0.00553 -0.60568 D6 2.91307 0.00028 0.00000 0.00527 0.00526 2.91833 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09694 0.00013 0.00000 0.00244 0.00247 -2.09447 D9 2.17032 0.00058 0.00000 0.00900 0.00910 2.17942 D10 -2.17032 -0.00058 0.00000 -0.00900 -0.00910 -2.17942 D11 2.01593 -0.00045 0.00000 -0.00656 -0.00663 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09694 -0.00013 0.00000 -0.00244 -0.00247 2.09447 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01593 0.00045 0.00000 0.00656 0.00663 -2.00930 D16 1.85186 0.00020 0.00000 -0.00003 -0.00007 1.85179 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.79415 -0.00041 0.00000 -0.01104 -0.01109 -1.80524 D19 -1.13079 0.00171 0.00000 0.01604 0.01603 -1.11476 D20 -3.07181 0.00014 0.00000 -0.00706 -0.00703 -3.07884 D21 0.60025 0.00084 0.00000 0.00533 0.00536 0.60561 D22 1.63918 0.00061 0.00000 0.00526 0.00523 1.64441 D23 -0.30183 -0.00097 0.00000 -0.01785 -0.01783 -0.31967 D24 -2.91296 -0.00026 0.00000 -0.00545 -0.00544 -2.91840 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09677 -0.00013 0.00000 -0.00231 -0.00233 2.09444 D27 -2.17055 -0.00057 0.00000 -0.00882 -0.00891 -2.17946 D28 2.17055 0.00057 0.00000 0.00882 0.00891 2.17946 D29 -2.01586 0.00045 0.00000 0.00651 0.00658 -2.00928 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09677 0.00013 0.00000 0.00231 0.00233 -2.09444 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01586 -0.00045 0.00000 -0.00651 -0.00658 2.00928 D34 -1.85219 -0.00021 0.00000 0.00038 0.00042 -1.85176 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.79459 0.00040 0.00000 0.01064 0.01069 1.80527 D37 1.13079 -0.00171 0.00000 -0.01604 -0.01603 1.11476 D38 -1.63918 -0.00061 0.00000 -0.00526 -0.00523 -1.64441 D39 -0.60025 -0.00084 0.00000 -0.00533 -0.00536 -0.60561 D40 2.91296 0.00026 0.00000 0.00545 0.00544 2.91840 D41 3.07181 -0.00014 0.00000 0.00706 0.00703 3.07884 D42 0.30183 0.00097 0.00000 0.01785 0.01783 0.31967 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85219 0.00021 0.00000 -0.00038 -0.00042 1.85176 D45 -1.79459 -0.00040 0.00000 -0.01064 -0.01069 -1.80527 D46 -1.13066 0.00171 0.00000 0.01592 0.01591 -1.11476 D47 0.60015 0.00083 0.00000 0.00551 0.00553 0.60568 D48 -3.07107 0.00013 0.00000 -0.00772 -0.00769 -3.07876 D49 1.63930 0.00061 0.00000 0.00514 0.00511 1.64441 D50 -2.91307 -0.00028 0.00000 -0.00527 -0.00526 -2.91833 D51 -0.30110 -0.00097 0.00000 -0.01850 -0.01848 -0.31958 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85186 -0.00020 0.00000 0.00003 0.00007 -1.85179 D54 1.79415 0.00041 0.00000 0.01104 0.01109 1.80524 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 0.012896 0.000450 NO RMS Force 0.003911 0.000300 NO Maximum Displacement 0.079707 0.001800 NO RMS Displacement 0.025695 0.001200 NO Predicted change in Energy=-2.521232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176601 1.219057 -1.093165 2 6 0 0.411825 -0.000007 -1.423062 3 6 0 -0.176663 -1.219045 -1.093153 4 6 0 -0.176663 -1.219045 1.093153 5 6 0 0.411825 -0.000007 1.423062 6 6 0 -0.176601 1.219057 1.093165 7 1 0 0.344659 2.145553 -1.317411 8 1 0 1.485969 -0.000035 -1.610291 9 1 0 1.485969 -0.000035 1.610291 10 1 0 -1.259839 1.299335 1.106762 11 1 0 0.344659 2.145553 1.317411 12 1 0 -1.259839 1.299335 -1.106762 13 1 0 0.344501 -2.145582 -1.317454 14 1 0 -1.259910 -1.299234 -1.106689 15 1 0 -1.259910 -1.299234 1.106689 16 1 0 0.344501 -2.145582 1.317454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393268 0.000000 3 C 2.438102 1.393273 0.000000 4 C 3.274803 2.857221 2.186307 0.000000 5 C 2.857230 2.846123 2.857221 1.393273 0.000000 6 C 2.186331 2.857230 3.274803 2.438102 1.393268 7 H 1.086458 2.149210 3.412124 4.171704 3.481111 8 H 2.125499 1.090340 2.125504 3.399845 3.217921 9 H 3.399854 3.217921 3.399845 2.125504 1.090340 10 H 2.453473 3.298903 3.514987 2.741476 2.140747 11 H 2.634575 3.481111 4.171704 3.412124 2.149210 12 H 1.086294 2.140747 2.741476 3.514987 3.298903 13 H 3.412132 2.149226 1.086459 2.634599 3.481156 14 H 2.741447 2.140743 1.086295 2.453397 3.298837 15 H 3.514926 3.298837 2.453397 1.086295 2.140743 16 H 4.171742 3.481156 2.634599 1.086459 2.149226 6 7 8 9 10 6 C 0.000000 7 H 2.634575 0.000000 8 H 3.399854 2.447839 0.000000 9 H 2.125499 3.804941 3.220583 0.000000 10 H 1.086294 3.027724 4.075562 3.079183 0.000000 11 H 1.086458 2.634823 3.804941 2.447839 1.826163 12 H 2.453473 1.826163 3.079183 4.075562 2.213524 13 H 4.171742 4.291134 2.447872 3.804999 4.507569 14 H 3.514926 3.805995 3.079186 4.075506 3.413491 15 H 2.741447 4.507489 4.075506 3.079186 2.598569 16 H 3.412132 5.035509 3.804999 2.447872 3.806014 11 12 13 14 15 11 H 0.000000 12 H 3.027724 0.000000 13 H 5.035509 3.806014 0.000000 14 H 4.507489 2.598569 1.826160 0.000000 15 H 3.805995 3.413491 3.027690 2.213377 0.000000 16 H 4.291134 4.507569 2.634909 3.027690 1.826160 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 -0.176925 -1.219050 1.093165 2 6 0 0.411532 0.000000 1.423062 3 6 0 -0.176925 1.219052 1.093153 4 6 0 -0.176925 1.219052 -1.093153 5 6 0 0.411532 0.000000 -1.423062 6 6 0 -0.176925 -1.219050 -1.093165 7 1 0 0.344311 -2.145559 1.317411 8 1 0 1.485676 0.000000 1.610291 9 1 0 1.485676 0.000000 -1.610291 10 1 0 -1.260166 -1.299300 -1.106762 11 1 0 0.344311 -2.145559 -1.317411 12 1 0 -1.260166 -1.299300 1.106762 13 1 0 0.344262 2.145576 1.317454 14 1 0 -1.260170 1.299269 1.106689 15 1 0 -1.260170 1.299269 -1.106689 16 1 0 0.344262 2.145576 -1.317454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493279 3.6094989 2.2990685 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 225.7129462023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\BOATREAL BBB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543053908 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249480 0.000040839 -0.000273767 2 6 -0.000449514 -0.000002975 -0.000852748 3 6 0.000246265 -0.000038083 -0.000273506 4 6 0.000246265 -0.000038083 0.000273506 5 6 -0.000449514 -0.000002975 0.000852748 6 6 0.000249480 0.000040839 0.000273767 7 1 0.000103445 0.000375922 -0.000284406 8 1 0.000525968 -0.000000220 0.000042147 9 1 0.000525968 -0.000000220 -0.000042147 10 1 -0.000390875 0.000054046 0.000181928 11 1 0.000103445 0.000375922 0.000284406 12 1 -0.000390875 0.000054046 -0.000181928 13 1 0.000105178 -0.000375013 -0.000282436 14 1 -0.000389946 -0.000054516 -0.000186013 15 1 -0.000389946 -0.000054516 0.000186013 16 1 0.000105178 -0.000375013 0.000282436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852748 RMS 0.000311330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000873884 RMS 0.000222094 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03076 0.00197 0.00563 0.00815 0.01046 Eigenvalues --- 0.01100 0.01241 0.01539 0.02302 0.02573 Eigenvalues --- 0.02676 0.02736 0.02811 0.02825 0.03104 Eigenvalues --- 0.04172 0.04584 0.05258 0.05328 0.05415 Eigenvalues --- 0.05973 0.06091 0.06817 0.06964 0.09798 Eigenvalues --- 0.12174 0.12378 0.17165 0.32741 0.33750 Eigenvalues --- 0.37598 0.37850 0.38532 0.38735 0.38799 Eigenvalues --- 0.38811 0.38820 0.38881 0.40208 0.42250 Eigenvalues --- 0.46036 0.54619 Eigenvectors required to have negative eigenvalues: R7 R2 D44 D34 D53 1 -0.51178 0.51141 0.15639 -0.15639 0.15637 D16 D40 D24 D50 D6 1 -0.15637 -0.11661 0.11661 -0.11655 0.11655 RFO step: Lambda0=5.491601965D-12 Lambda=-6.55540714D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00505903 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00052 0.00000 0.00018 0.00018 2.63307 R2 4.13157 0.00087 0.00000 0.03066 0.03066 4.16223 R3 2.05311 0.00043 0.00000 0.00108 0.00108 2.05419 R4 2.05280 0.00039 0.00000 0.00112 0.00112 2.05392 R5 2.63291 0.00052 0.00000 0.00017 0.00017 2.63307 R6 2.06044 0.00051 0.00000 0.00153 0.00153 2.06197 R7 4.13152 0.00087 0.00000 0.03068 0.03068 4.16220 R8 2.05311 0.00043 0.00000 0.00108 0.00108 2.05419 R9 2.05280 0.00039 0.00000 0.00112 0.00112 2.05392 R10 2.63291 0.00052 0.00000 0.00017 0.00017 2.63307 R11 2.05280 0.00039 0.00000 0.00112 0.00112 2.05392 R12 2.05311 0.00043 0.00000 0.00108 0.00108 2.05419 R13 2.63289 0.00052 0.00000 0.00018 0.00018 2.63307 R14 2.06044 0.00051 0.00000 0.00153 0.00153 2.06197 R15 2.05280 0.00039 0.00000 0.00112 0.00112 2.05392 R16 2.05311 0.00043 0.00000 0.00108 0.00108 2.05419 R17 4.18295 0.00027 0.00000 0.01939 0.01939 4.20235 R18 4.18268 0.00027 0.00000 0.01962 0.01961 4.20229 A1 1.80985 0.00010 0.00000 -0.00279 -0.00279 1.80706 A2 2.08822 -0.00002 0.00000 0.00114 0.00114 2.08936 A3 2.07470 0.00000 0.00000 0.00089 0.00088 2.07558 A4 1.77869 0.00014 0.00000 0.00072 0.00072 1.77941 A5 1.58331 -0.00015 0.00000 -0.00275 -0.00275 1.58056 A6 1.99635 -0.00003 0.00000 0.00046 0.00046 1.99681 A7 2.13069 0.00001 0.00000 0.00288 0.00288 2.13357 A8 2.04513 -0.00003 0.00000 -0.00063 -0.00063 2.04449 A9 2.04513 -0.00003 0.00000 -0.00063 -0.00063 2.04449 A10 1.80985 0.00010 0.00000 -0.00279 -0.00279 1.80707 A11 2.08824 -0.00003 0.00000 0.00112 0.00112 2.08936 A12 2.07468 0.00000 0.00000 0.00091 0.00090 2.07558 A13 1.77874 0.00014 0.00000 0.00067 0.00067 1.77942 A14 1.58326 -0.00015 0.00000 -0.00270 -0.00270 1.58056 A15 1.99634 -0.00002 0.00000 0.00047 0.00046 1.99681 A16 1.80985 0.00010 0.00000 -0.00279 -0.00279 1.80707 A17 1.58326 -0.00015 0.00000 -0.00270 -0.00270 1.58056 A18 1.77874 0.00014 0.00000 0.00067 0.00067 1.77942 A19 2.07468 0.00000 0.00000 0.00091 0.00090 2.07558 A20 2.08824 -0.00003 0.00000 0.00112 0.00112 2.08936 A21 1.99634 -0.00002 0.00000 0.00047 0.00046 1.99681 A22 2.13069 0.00001 0.00000 0.00288 0.00288 2.13357 A23 2.04513 -0.00003 0.00000 -0.00063 -0.00063 2.04449 A24 2.04513 -0.00003 0.00000 -0.00063 -0.00063 2.04449 A25 1.80985 0.00010 0.00000 -0.00279 -0.00279 1.80706 A26 1.58331 -0.00015 0.00000 -0.00275 -0.00275 1.58056 A27 1.77869 0.00014 0.00000 0.00072 0.00072 1.77941 A28 2.07470 0.00000 0.00000 0.00089 0.00088 2.07558 A29 2.08822 -0.00002 0.00000 0.00114 0.00114 2.08936 A30 1.99635 -0.00003 0.00000 0.00046 0.00046 1.99681 A31 1.55828 0.00015 0.00000 0.00275 0.00275 1.56103 A32 1.55828 0.00015 0.00000 0.00275 0.00275 1.56103 A33 1.55834 0.00015 0.00000 0.00270 0.00270 1.56104 A34 1.55834 0.00015 0.00000 0.00270 0.00270 1.56104 D1 1.11476 -0.00021 0.00000 0.00428 0.00428 1.11904 D2 -1.64441 -0.00008 0.00000 -0.00032 -0.00032 -1.64473 D3 3.07876 0.00002 0.00000 0.00375 0.00375 3.08251 D4 0.31958 0.00015 0.00000 -0.00085 -0.00085 0.31873 D5 -0.60568 -0.00009 0.00000 0.00892 0.00892 -0.59676 D6 2.91833 0.00004 0.00000 0.00431 0.00431 2.92264 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09447 0.00003 0.00000 0.00030 0.00029 -2.09418 D9 2.17942 0.00007 0.00000 0.00040 0.00040 2.17981 D10 -2.17942 -0.00007 0.00000 -0.00040 -0.00040 -2.17981 D11 2.00930 -0.00005 0.00000 -0.00010 -0.00010 2.00919 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09447 -0.00003 0.00000 -0.00030 -0.00029 2.09418 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00930 0.00005 0.00000 0.00010 0.00010 -2.00919 D16 1.85179 0.00002 0.00000 -0.00466 -0.00465 1.84713 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80524 -0.00008 0.00000 0.00044 0.00044 -1.80480 D19 -1.11476 0.00021 0.00000 -0.00428 -0.00428 -1.11905 D20 -3.07884 -0.00002 0.00000 -0.00368 -0.00369 -3.08253 D21 0.60561 0.00009 0.00000 -0.00885 -0.00885 0.59676 D22 1.64441 0.00008 0.00000 0.00032 0.00032 1.64473 D23 -0.31967 -0.00015 0.00000 0.00092 0.00092 -0.31875 D24 -2.91840 -0.00004 0.00000 -0.00425 -0.00425 -2.92265 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09444 -0.00003 0.00000 -0.00027 -0.00027 2.09417 D27 -2.17946 -0.00007 0.00000 -0.00036 -0.00036 -2.17982 D28 2.17946 0.00007 0.00000 0.00036 0.00036 2.17982 D29 -2.00928 0.00005 0.00000 0.00009 0.00009 -2.00919 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09444 0.00003 0.00000 0.00027 0.00027 -2.09417 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00928 -0.00005 0.00000 -0.00009 -0.00009 2.00919 D34 -1.85176 -0.00003 0.00000 0.00463 0.00463 -1.84714 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80527 0.00008 0.00000 -0.00047 -0.00047 1.80480 D37 1.11476 -0.00021 0.00000 0.00428 0.00428 1.11905 D38 -1.64441 -0.00008 0.00000 -0.00032 -0.00032 -1.64473 D39 -0.60561 -0.00009 0.00000 0.00885 0.00885 -0.59676 D40 2.91840 0.00004 0.00000 0.00425 0.00425 2.92265 D41 3.07884 0.00002 0.00000 0.00368 0.00369 3.08253 D42 0.31967 0.00015 0.00000 -0.00092 -0.00092 0.31875 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85176 0.00003 0.00000 -0.00463 -0.00463 1.84714 D45 -1.80527 -0.00008 0.00000 0.00047 0.00047 -1.80480 D46 -1.11476 0.00021 0.00000 -0.00428 -0.00428 -1.11904 D47 0.60568 0.00009 0.00000 -0.00892 -0.00892 0.59676 D48 -3.07876 -0.00002 0.00000 -0.00375 -0.00375 -3.08251 D49 1.64441 0.00008 0.00000 0.00032 0.00032 1.64473 D50 -2.91833 -0.00004 0.00000 -0.00431 -0.00431 -2.92264 D51 -0.31958 -0.00015 0.00000 0.00085 0.00085 -0.31873 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85179 -0.00002 0.00000 0.00466 0.00465 -1.84713 D54 1.80524 0.00008 0.00000 -0.00044 -0.00044 1.80480 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 0.000874 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.016993 0.001800 NO RMS Displacement 0.005061 0.001200 NO Predicted change in Energy=-3.288840D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176614 1.220111 -1.101278 2 6 0 0.411938 -0.000010 -1.427425 3 6 0 -0.176691 -1.220092 -1.101271 4 6 0 -0.176691 -1.220092 1.101271 5 6 0 0.411938 -0.000010 1.427425 6 6 0 -0.176614 1.220111 1.101278 7 1 0 0.344707 2.147027 -1.326404 8 1 0 1.487075 -0.000045 -1.613672 9 1 0 1.487075 -0.000045 1.613672 10 1 0 -1.260479 1.300392 1.111893 11 1 0 0.344707 2.147027 1.326404 12 1 0 -1.260479 1.300392 -1.111893 13 1 0 0.344564 -2.147042 -1.326406 14 1 0 -1.260561 -1.300301 -1.111878 15 1 0 -1.260561 -1.300301 1.111878 16 1 0 0.344564 -2.147042 1.326406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393363 0.000000 3 C 2.440203 1.393363 0.000000 4 C 3.287220 2.868691 2.202543 0.000000 5 C 2.868698 2.854850 2.868691 1.393363 0.000000 6 C 2.202555 2.868698 3.287220 2.440203 1.393363 7 H 1.087028 2.150464 3.414679 4.183653 3.492544 8 H 2.125839 1.091150 2.125838 3.409919 3.225553 9 H 3.409926 3.225553 3.409919 2.125838 1.091150 10 H 2.465630 3.306986 3.524987 2.743638 2.141864 11 H 2.650394 3.492544 4.183653 3.414679 2.150464 12 H 1.086886 2.141864 2.743638 3.524987 3.306986 13 H 3.414679 2.150463 1.087028 2.650388 3.492545 14 H 2.743635 2.141863 1.086886 2.465611 3.306973 15 H 3.524979 3.306973 2.465611 1.086886 2.141863 16 H 4.183658 3.492545 2.650388 1.087028 2.150463 6 7 8 9 10 6 C 0.000000 7 H 2.650394 0.000000 8 H 3.409926 2.448969 0.000000 9 H 2.125839 3.815622 3.227344 0.000000 10 H 1.086886 3.039524 4.082756 3.080904 0.000000 11 H 1.087028 2.652808 3.815622 2.448969 1.827410 12 H 2.465630 1.827410 3.080904 4.082756 2.223786 13 H 4.183658 4.294070 2.448969 3.815624 4.517330 14 H 3.524979 3.808803 3.080904 4.082744 3.421807 15 H 2.743635 4.517320 4.082744 3.080904 2.600693 16 H 3.414679 5.047418 3.815624 2.448969 3.808803 11 12 13 14 15 11 H 0.000000 12 H 3.039524 0.000000 13 H 5.047418 3.808803 0.000000 14 H 4.517320 2.600693 1.827408 0.000000 15 H 3.808803 3.421807 3.039511 2.223757 0.000000 16 H 4.294070 4.517330 2.652811 3.039511 1.827408 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 0.370743 -1.175803 1.101278 2 6 0 0.370743 0.178851 1.427425 3 6 0 -0.689512 1.022025 1.101271 4 6 0 -0.689512 1.022025 -1.101271 5 6 0 0.370743 0.178851 -1.427425 6 6 0 0.370743 -1.175803 -1.101278 7 1 0 1.243004 -1.784169 1.326404 8 1 0 1.339092 0.645994 1.613672 9 1 0 1.339092 0.645994 -1.613672 10 1 0 -0.570602 -1.719014 -1.111893 11 1 0 1.243004 -1.784169 -1.326404 12 1 0 -0.570602 -1.719014 1.111893 13 1 0 -0.622752 2.083386 1.326406 14 1 0 -1.700589 0.623364 1.111878 15 1 0 -1.700589 0.623364 -1.111878 16 1 0 -0.622752 2.083386 -1.326406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424687 3.5754606 2.2837286 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 225.2401241095 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: "\\ic.ac.uk\homes\jx1011\Desktop\BOATREAL BBB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974853 0.000000 0.000000 -0.222850 Ang= -25.75 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) = -234.543078524 A.U. after 9 cycles NFock= 9 Conv=0.14D-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 -0.000022224 0.000009862 0.000061417 2 6 0.000054404 -0.000030938 -0.000263428 3 6 -0.000007532 -0.000008184 -0.000080799 4 6 -0.000007532 -0.000008184 0.000080799 5 6 0.000054404 -0.000030938 0.000263428 6 6 -0.000022224 0.000009862 -0.000061417 7 1 -0.000022647 -0.000017591 -0.000029653 8 1 -0.000011814 0.000017619 0.000052667 9 1 -0.000011814 0.000017619 -0.000052667 10 1 0.000011223 0.000001282 0.000042745 11 1 -0.000022647 -0.000017591 0.000029653 12 1 0.000011223 0.000001282 -0.000042745 13 1 -0.000014747 0.000021118 -0.000023410 14 1 0.000013337 0.000006831 0.000007140 15 1 0.000013337 0.000006831 -0.000007140 16 1 -0.000014747 0.000021118 0.000023410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263428 RMS 0.000062147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165371 RMS 0.000031000 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03089 0.00197 0.00563 0.00854 0.01032 Eigenvalues --- 0.01103 0.01241 0.01535 0.02302 0.02573 Eigenvalues --- 0.02676 0.02724 0.02811 0.02825 0.03104 Eigenvalues --- 0.04172 0.04584 0.05258 0.05328 0.05370 Eigenvalues --- 0.05973 0.06069 0.06738 0.06817 0.09798 Eigenvalues --- 0.12173 0.12378 0.17026 0.32740 0.33750 Eigenvalues --- 0.37598 0.37857 0.38531 0.38735 0.38799 Eigenvalues --- 0.38815 0.38820 0.38888 0.40208 0.42249 Eigenvalues --- 0.46036 0.54618 Eigenvectors required to have negative eigenvalues: R7 R2 D44 D34 D53 1 -0.52447 0.49801 0.15842 -0.15842 0.15477 D16 D24 D40 D21 D39 1 -0.15477 0.11919 -0.11919 0.11896 -0.11896 RFO step: Lambda0=1.585636921D-07 Lambda=-1.34190363D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067026 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 3.01D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63307 0.00003 0.00000 -0.00014 -0.00014 2.63293 R2 4.16223 0.00010 0.00000 0.00468 0.00468 4.16691 R3 2.05419 -0.00002 0.00000 -0.00004 -0.00004 2.05415 R4 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R5 2.63307 0.00001 0.00000 0.00026 0.00026 2.63333 R6 2.06197 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R7 4.16220 0.00017 0.00000 0.00198 0.00198 4.16418 R8 2.05419 -0.00002 0.00000 -0.00005 -0.00005 2.05414 R9 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05390 R10 2.63307 0.00001 0.00000 0.00026 0.00026 2.63333 R11 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05390 R12 2.05419 -0.00002 0.00000 -0.00005 -0.00005 2.05414 R13 2.63307 0.00003 0.00000 -0.00014 -0.00014 2.63293 R14 2.06197 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R15 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R16 2.05419 -0.00002 0.00000 -0.00004 -0.00004 2.05415 R17 4.20235 0.00003 0.00000 0.00332 0.00332 4.20566 R18 4.20229 0.00003 0.00000 0.00103 0.00103 4.20333 A1 1.80706 0.00005 0.00000 -0.00023 -0.00023 1.80684 A2 2.08936 -0.00002 0.00000 0.00014 0.00014 2.08951 A3 2.07558 -0.00001 0.00000 0.00010 0.00010 2.07567 A4 1.77941 0.00001 0.00000 0.00002 0.00002 1.77943 A5 1.58056 -0.00002 0.00000 -0.00033 -0.00033 1.58023 A6 1.99681 0.00000 0.00000 0.00003 0.00003 1.99684 A7 2.13357 -0.00010 0.00000 -0.00038 -0.00038 2.13319 A8 2.04449 0.00003 0.00000 -0.00002 -0.00002 2.04447 A9 2.04449 0.00005 0.00000 0.00019 0.00019 2.04468 A10 1.80707 0.00004 0.00000 0.00027 0.00027 1.80733 A11 2.08936 -0.00001 0.00000 0.00007 0.00007 2.08943 A12 2.07558 0.00000 0.00000 -0.00026 -0.00026 2.07532 A13 1.77942 0.00001 0.00000 0.00026 0.00026 1.77968 A14 1.58056 -0.00003 0.00000 -0.00023 -0.00023 1.58033 A15 1.99681 0.00001 0.00000 0.00001 0.00001 1.99682 A16 1.80707 0.00004 0.00000 0.00027 0.00027 1.80733 A17 1.58056 -0.00003 0.00000 -0.00023 -0.00023 1.58033 A18 1.77942 0.00001 0.00000 0.00026 0.00026 1.77968 A19 2.07558 0.00000 0.00000 -0.00026 -0.00026 2.07532 A20 2.08936 -0.00001 0.00000 0.00007 0.00007 2.08943 A21 1.99681 0.00001 0.00000 0.00001 0.00001 1.99682 A22 2.13357 -0.00010 0.00000 -0.00038 -0.00038 2.13319 A23 2.04449 0.00005 0.00000 0.00019 0.00019 2.04468 A24 2.04449 0.00003 0.00000 -0.00002 -0.00002 2.04447 A25 1.80706 0.00005 0.00000 -0.00023 -0.00023 1.80684 A26 1.58056 -0.00002 0.00000 -0.00033 -0.00033 1.58023 A27 1.77941 0.00001 0.00000 0.00002 0.00002 1.77943 A28 2.07558 -0.00001 0.00000 0.00010 0.00010 2.07567 A29 2.08936 -0.00002 0.00000 0.00014 0.00014 2.08951 A30 1.99681 0.00000 0.00000 0.00003 0.00003 1.99684 A31 1.56103 0.00002 0.00000 0.00033 0.00033 1.56136 A32 1.56103 0.00002 0.00000 0.00033 0.00033 1.56136 A33 1.56104 0.00003 0.00000 0.00023 0.00023 1.56127 A34 1.56104 0.00003 0.00000 0.00023 0.00023 1.56127 D1 1.11904 -0.00003 0.00000 0.00005 0.00005 1.11909 D2 -1.64473 0.00000 0.00000 0.00062 0.00062 -1.64411 D3 3.08251 0.00001 0.00000 -0.00002 -0.00002 3.08249 D4 0.31873 0.00004 0.00000 0.00056 0.00055 0.31929 D5 -0.59676 -0.00003 0.00000 0.00055 0.00055 -0.59622 D6 2.92264 0.00000 0.00000 0.00112 0.00112 2.92376 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09418 0.00000 0.00000 0.00003 0.00003 -2.09415 D9 2.17981 0.00001 0.00000 0.00007 0.00007 2.17989 D10 -2.17981 -0.00001 0.00000 -0.00007 -0.00007 -2.17989 D11 2.00919 0.00000 0.00000 -0.00005 -0.00005 2.00915 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09418 0.00000 0.00000 -0.00003 -0.00003 2.09415 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00919 0.00000 0.00000 0.00005 0.00005 -2.00915 D16 1.84713 0.00004 0.00000 -0.00044 -0.00044 1.84670 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80480 0.00000 0.00000 0.00013 0.00013 -1.80467 D19 -1.11905 0.00004 0.00000 -0.00029 -0.00029 -1.11934 D20 -3.08253 0.00000 0.00000 -0.00085 -0.00085 -3.08337 D21 0.59676 0.00001 0.00000 -0.00049 -0.00049 0.59626 D22 1.64473 0.00000 0.00000 -0.00091 -0.00091 1.64382 D23 -0.31875 -0.00004 0.00000 -0.00146 -0.00146 -0.32021 D24 -2.92265 -0.00002 0.00000 -0.00111 -0.00111 -2.92376 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09417 -0.00001 0.00000 -0.00029 -0.00029 2.09388 D27 -2.17982 -0.00001 0.00000 -0.00031 -0.00031 -2.18013 D28 2.17982 0.00001 0.00000 0.00031 0.00031 2.18013 D29 -2.00919 0.00000 0.00000 0.00001 0.00001 -2.00918 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09417 0.00001 0.00000 0.00029 0.00029 -2.09388 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00919 0.00000 0.00000 -0.00001 -0.00001 2.00918 D34 -1.84714 -0.00002 0.00000 -0.00013 -0.00013 -1.84727 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80480 0.00000 0.00000 0.00018 0.00018 1.80499 D37 1.11905 -0.00004 0.00000 0.00029 0.00029 1.11934 D38 -1.64473 0.00000 0.00000 0.00091 0.00091 -1.64382 D39 -0.59676 -0.00001 0.00000 0.00049 0.00049 -0.59626 D40 2.92265 0.00002 0.00000 0.00111 0.00111 2.92376 D41 3.08253 0.00000 0.00000 0.00085 0.00085 3.08337 D42 0.31875 0.00004 0.00000 0.00146 0.00146 0.32021 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84714 0.00002 0.00000 0.00013 0.00013 1.84727 D45 -1.80480 0.00000 0.00000 -0.00018 -0.00018 -1.80499 D46 -1.11904 0.00003 0.00000 -0.00005 -0.00005 -1.11909 D47 0.59676 0.00003 0.00000 -0.00055 -0.00055 0.59622 D48 -3.08251 -0.00001 0.00000 0.00002 0.00002 -3.08249 D49 1.64473 0.00000 0.00000 -0.00062 -0.00062 1.64411 D50 -2.92264 0.00000 0.00000 -0.00112 -0.00112 -2.92376 D51 -0.31873 -0.00004 0.00000 -0.00056 -0.00055 -0.31929 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84713 -0.00004 0.00000 0.00044 0.00044 -1.84670 D54 1.80480 0.00000 0.00000 -0.00013 -0.00013 1.80467 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 0.000165 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002366 0.001800 NO RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-5.916697D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176625 1.219961 -1.102516 2 6 0 0.412224 -0.000017 -1.428341 3 6 0 -0.176626 -1.220041 -1.101795 4 6 0 -0.176626 -1.220041 1.101795 5 6 0 0.412224 -0.000017 1.428341 6 6 0 -0.176625 1.219961 1.102516 7 1 0 0.344391 2.147021 -1.327656 8 1 0 1.487454 0.000088 -1.613886 9 1 0 1.487454 0.000088 1.613886 10 1 0 -1.260503 1.299948 1.112771 11 1 0 0.344391 2.147021 1.327656 12 1 0 -1.260503 1.299948 -1.112771 13 1 0 0.344152 -2.147165 -1.327201 14 1 0 -1.260527 -1.299753 -1.112152 15 1 0 -1.260527 -1.299753 1.112152 16 1 0 0.344152 -2.147165 1.327201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393288 0.000000 3 C 2.440002 1.393498 0.000000 4 C 3.288251 2.869981 2.203590 0.000000 5 C 2.870596 2.856681 2.869981 1.393498 0.000000 6 C 2.205032 2.870596 3.288251 2.440002 1.393288 7 H 1.087008 2.150467 3.414612 4.184590 3.494265 8 H 2.125735 1.091122 2.126057 3.410690 3.226649 9 H 3.411172 3.226649 3.410690 2.126057 1.091122 10 H 2.467526 3.308349 3.525540 2.743220 2.141847 11 H 2.652665 3.494265 4.184590 3.414612 2.150467 12 H 1.086874 2.141847 2.743220 3.525540 3.308349 13 H 3.414561 2.150607 1.087004 2.651564 3.493979 14 H 2.742971 2.141818 1.086877 2.466324 3.307795 15 H 3.525415 3.307795 2.466324 1.086877 2.141818 16 H 4.184767 3.493979 2.651564 1.087004 2.150607 6 7 8 9 10 6 C 0.000000 7 H 2.652665 0.000000 8 H 3.411172 2.449049 0.000000 9 H 2.125735 3.816881 3.227773 0.000000 10 H 1.086874 3.041200 4.083572 3.080912 0.000000 11 H 1.087008 2.655312 3.816881 2.449049 1.827400 12 H 2.467526 1.827400 3.080912 4.083572 2.225541 13 H 4.184767 4.294186 2.449495 3.816783 4.517850 14 H 3.525415 3.808208 3.081026 4.083169 3.421801 15 H 2.742971 4.517595 4.083169 3.081026 2.599701 16 H 3.414561 5.048594 3.816783 2.449495 3.808345 11 12 13 14 15 11 H 0.000000 12 H 3.041200 0.000000 13 H 5.048594 3.808345 0.000000 14 H 4.517595 2.599701 1.827388 0.000000 15 H 3.808208 3.421801 3.040320 2.224304 0.000000 16 H 4.294186 4.517850 2.654403 3.040320 1.827388 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 -0.177008 -1.219980 1.102516 2 6 0 0.411841 -0.000003 1.428341 3 6 0 -0.177008 1.220022 1.101795 4 6 0 -0.177008 1.220022 -1.101795 5 6 0 0.411841 -0.000003 -1.428341 6 6 0 -0.177008 -1.219980 -1.102516 7 1 0 0.344007 -2.147040 1.327656 8 1 0 1.487072 -0.000108 1.613886 9 1 0 1.487072 -0.000108 -1.613886 10 1 0 -1.260886 -1.299967 -1.112771 11 1 0 0.344007 -2.147040 -1.327656 12 1 0 -1.260886 -1.299967 1.112771 13 1 0 0.343770 2.147146 1.327201 14 1 0 -1.260909 1.299734 1.112152 15 1 0 -1.260909 1.299734 -1.112152 16 1 0 0.343770 2.147146 -1.327201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428464 3.5709202 2.2821046 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 225.1921334894 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: "\\ic.ac.uk\homes\jx1011\Desktop\BOATREAL BBB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974854 0.000000 0.000000 0.222843 Ang= 25.75 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) = -234.543092596 A.U. after 7 cycles NFock= 7 Conv=0.65D-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 0.000026843 -0.000025634 -0.000169903 2 6 -0.000060528 0.000038191 0.000138299 3 6 0.000014619 0.000020669 -0.000018156 4 6 0.000014619 0.000020669 0.000018156 5 6 -0.000060528 0.000038191 -0.000138299 6 6 0.000026843 -0.000025634 0.000169903 7 1 0.000001273 -0.000009373 -0.000001606 8 1 -0.000008031 -0.000016371 -0.000047573 9 1 -0.000008031 -0.000016371 0.000047573 10 1 0.000010373 -0.000004194 -0.000013298 11 1 0.000001273 -0.000009373 0.000001606 12 1 0.000010373 -0.000004194 0.000013298 13 1 0.000002232 0.000006538 -0.000004207 14 1 0.000013219 -0.000009825 -0.000037901 15 1 0.000013219 -0.000009825 0.000037901 16 1 0.000002232 0.000006538 0.000004207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169903 RMS 0.000050095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081098 RMS 0.000018094 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03874 -0.00102 0.00197 0.00563 0.01060 Eigenvalues --- 0.01169 0.01241 0.02152 0.02302 0.02573 Eigenvalues --- 0.02644 0.02727 0.02811 0.02825 0.03104 Eigenvalues --- 0.04172 0.04583 0.05258 0.05277 0.05334 Eigenvalues --- 0.05894 0.05978 0.06689 0.06817 0.09798 Eigenvalues --- 0.12192 0.12378 0.17463 0.32740 0.33750 Eigenvalues --- 0.37597 0.37843 0.38530 0.38735 0.38792 Eigenvalues --- 0.38799 0.38820 0.38872 0.40208 0.42249 Eigenvalues --- 0.46036 0.54530 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D53 D16 1 -0.62077 0.37726 -0.17619 -0.17359 0.17359 D5 D47 D44 D34 D50 1 -0.14607 0.14607 -0.12952 0.12952 0.12389 RFO step: Lambda0=2.372348306D-07 Lambda=-1.01985535D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.02347248 RMS(Int)= 0.00116274 Iteration 2 RMS(Cart)= 0.00141559 RMS(Int)= 0.00030686 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00030686 ClnCor: largest displacement from symmetrization is 9.07D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 -0.00006 0.00000 -0.00185 -0.00183 2.63110 R2 4.16691 0.00008 0.00000 0.12609 0.12627 4.29318 R3 2.05415 -0.00001 0.00000 -0.00148 -0.00148 2.05267 R4 2.05389 -0.00001 0.00000 -0.00095 -0.00095 2.05294 R5 2.63333 -0.00004 0.00000 -0.01654 -0.01656 2.61677 R6 2.06192 0.00000 0.00000 0.00033 0.00033 2.06225 R7 4.16418 0.00001 0.00000 0.21137 0.21105 4.37523 R8 2.05414 0.00000 0.00000 -0.00146 -0.00146 2.05268 R9 2.05390 -0.00001 0.00000 -0.00148 -0.00148 2.05242 R10 2.63333 -0.00004 0.00000 -0.01654 -0.01656 2.61677 R11 2.05390 -0.00001 0.00000 -0.00148 -0.00148 2.05242 R12 2.05414 0.00000 0.00000 -0.00146 -0.00146 2.05268 R13 2.63293 -0.00006 0.00000 -0.00185 -0.00183 2.63110 R14 2.06192 0.00000 0.00000 0.00033 0.00033 2.06225 R15 2.05389 -0.00001 0.00000 -0.00095 -0.00095 2.05294 R16 2.05415 -0.00001 0.00000 -0.00148 -0.00148 2.05267 R17 4.20566 0.00002 0.00000 0.09541 0.09531 4.30097 R18 4.20333 0.00002 0.00000 0.10471 0.10496 4.30829 A1 1.80684 -0.00002 0.00000 -0.01900 -0.01868 1.78816 A2 2.08951 0.00000 0.00000 0.00362 0.00334 2.09284 A3 2.07567 0.00001 0.00000 0.00482 0.00454 2.08021 A4 1.77943 0.00001 0.00000 -0.00428 -0.00431 1.77511 A5 1.58023 -0.00001 0.00000 -0.00746 -0.00754 1.57269 A6 1.99684 0.00000 0.00000 0.00792 0.00783 2.00468 A7 2.13319 0.00005 0.00000 0.02253 0.02205 2.15524 A8 2.04447 -0.00001 0.00000 0.00131 0.00068 2.04515 A9 2.04468 -0.00003 0.00000 -0.00316 -0.00392 2.04076 A10 1.80733 -0.00001 0.00000 -0.03431 -0.03400 1.77334 A11 2.08943 -0.00001 0.00000 0.00945 0.00856 2.09799 A12 2.07532 0.00001 0.00000 0.01553 0.01441 2.08973 A13 1.77968 0.00001 0.00000 -0.00770 -0.00769 1.77199 A14 1.58033 0.00000 0.00000 -0.02596 -0.02584 1.55449 A15 1.99682 0.00000 0.00000 0.01063 0.00997 2.00679 A16 1.80733 -0.00001 0.00000 -0.03431 -0.03400 1.77334 A17 1.58033 0.00000 0.00000 -0.02596 -0.02584 1.55449 A18 1.77968 0.00001 0.00000 -0.00770 -0.00769 1.77199 A19 2.07532 0.00001 0.00000 0.01553 0.01441 2.08973 A20 2.08943 -0.00001 0.00000 0.00945 0.00856 2.09799 A21 1.99682 0.00000 0.00000 0.01063 0.00997 2.00679 A22 2.13319 0.00005 0.00000 0.02253 0.02205 2.15524 A23 2.04468 -0.00003 0.00000 -0.00316 -0.00392 2.04076 A24 2.04447 -0.00001 0.00000 0.00131 0.00068 2.04515 A25 1.80684 -0.00002 0.00000 -0.01900 -0.01868 1.78816 A26 1.58023 -0.00001 0.00000 -0.00746 -0.00754 1.57269 A27 1.77943 0.00001 0.00000 -0.00428 -0.00431 1.77511 A28 2.07567 0.00001 0.00000 0.00482 0.00454 2.08021 A29 2.08951 0.00000 0.00000 0.00362 0.00334 2.09284 A30 1.99684 0.00000 0.00000 0.00792 0.00783 2.00468 A31 1.56136 0.00001 0.00000 0.00746 0.00754 1.56890 A32 1.56136 0.00001 0.00000 0.00746 0.00754 1.56890 A33 1.56127 0.00000 0.00000 0.02596 0.02584 1.58711 A34 1.56127 0.00000 0.00000 0.02596 0.02584 1.58711 D1 1.11909 -0.00001 0.00000 0.04770 0.04770 1.16679 D2 -1.64411 -0.00002 0.00000 -0.01308 -0.01328 -1.65739 D3 3.08249 0.00000 0.00000 0.03050 0.03063 3.11312 D4 0.31929 -0.00002 0.00000 -0.03028 -0.03035 0.28894 D5 -0.59622 0.00002 0.00000 0.06628 0.06629 -0.52993 D6 2.92376 0.00000 0.00000 0.00550 0.00531 2.92907 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09415 0.00000 0.00000 -0.00005 -0.00006 -2.09421 D9 2.17989 0.00000 0.00000 -0.00595 -0.00589 2.17400 D10 -2.17989 0.00000 0.00000 0.00595 0.00589 -2.17400 D11 2.00915 0.00000 0.00000 0.00590 0.00583 2.01498 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09415 0.00000 0.00000 0.00005 0.00006 2.09421 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00915 0.00000 0.00000 -0.00590 -0.00583 -2.01498 D16 1.84670 -0.00003 0.00000 -0.02545 -0.02521 1.82149 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80467 -0.00001 0.00000 0.00729 0.00744 -1.79723 D19 -1.11934 0.00000 0.00000 -0.04010 -0.04014 -1.15948 D20 -3.08337 0.00000 0.00000 -0.01050 -0.01047 -3.09384 D21 0.59626 0.00000 0.00000 -0.08624 -0.08667 0.50959 D22 1.64382 0.00002 0.00000 0.02160 0.02162 1.66544 D23 -0.32021 0.00002 0.00000 0.05120 0.05129 -0.26892 D24 -2.92376 0.00002 0.00000 -0.02454 -0.02492 -2.94868 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09388 0.00001 0.00000 0.00363 0.00400 2.09788 D27 -2.18013 0.00000 0.00000 0.00752 0.00761 -2.17252 D28 2.18013 0.00000 0.00000 -0.00752 -0.00761 2.17252 D29 -2.00918 0.00000 0.00000 -0.00389 -0.00360 -2.01278 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09388 -0.00001 0.00000 -0.00363 -0.00400 -2.09788 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00918 0.00000 0.00000 0.00389 0.00360 2.01278 D34 -1.84727 0.00000 0.00000 0.05200 0.05223 -1.79504 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80499 0.00001 0.00000 -0.01942 -0.01965 1.78533 D37 1.11934 0.00000 0.00000 0.04009 0.04014 1.15948 D38 -1.64382 -0.00002 0.00000 -0.02160 -0.02162 -1.66544 D39 -0.59626 0.00000 0.00000 0.08624 0.08667 -0.50959 D40 2.92376 -0.00002 0.00000 0.02454 0.02492 2.94868 D41 3.08337 0.00000 0.00000 0.01050 0.01047 3.09384 D42 0.32021 -0.00002 0.00000 -0.05120 -0.05129 0.26892 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84727 0.00000 0.00000 -0.05200 -0.05223 1.79504 D45 -1.80499 -0.00001 0.00000 0.01942 0.01965 -1.78533 D46 -1.11909 0.00001 0.00000 -0.04770 -0.04770 -1.16679 D47 0.59622 -0.00002 0.00000 -0.06628 -0.06629 0.52993 D48 -3.08249 0.00000 0.00000 -0.03050 -0.03063 -3.11312 D49 1.64411 0.00002 0.00000 0.01308 0.01328 1.65739 D50 -2.92376 0.00000 0.00000 -0.00550 -0.00531 -2.92907 D51 -0.31929 0.00002 0.00000 0.03028 0.03035 -0.28894 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84670 0.00003 0.00000 0.02545 0.02521 -1.82149 D54 1.80467 0.00001 0.00000 -0.00729 -0.00744 1.79723 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 0.000081 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.105524 0.001800 NO RMS Displacement 0.024480 0.001200 NO Predicted change in Energy=-9.742951D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178799 1.224126 -1.135926 2 6 0 0.411477 -0.000604 -1.436185 3 6 0 -0.178719 -1.221902 -1.157636 4 6 0 -0.178719 -1.221902 1.157636 5 6 0 0.411477 -0.000604 1.436185 6 6 0 -0.178799 1.224126 1.135926 7 1 0 0.348295 2.147970 -1.356321 8 1 0 1.486197 -0.002845 -1.625666 9 1 0 1.486197 -0.002845 1.625666 10 1 0 -1.262170 1.304768 1.137988 11 1 0 0.348295 2.147970 1.356321 12 1 0 -1.262170 1.304768 -1.137988 13 1 0 0.349117 -2.146114 -1.374707 14 1 0 -1.261459 -1.305358 -1.139923 15 1 0 -1.261459 -1.305358 1.139923 16 1 0 0.349117 -2.146114 1.374707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392317 0.000000 3 C 2.446124 1.384735 0.000000 4 C 3.353130 2.927082 2.315271 0.000000 5 C 2.909321 2.872370 2.927082 1.384735 0.000000 6 C 2.271853 2.909321 3.353130 2.446124 1.392317 7 H 1.086227 2.150986 3.416615 4.237188 3.523983 8 H 2.125445 1.091298 2.115916 3.464797 3.244990 9 H 3.450227 3.244990 3.464797 2.115916 1.091298 10 H 2.520096 3.336384 3.581594 2.749238 2.143365 11 H 2.709726 3.523983 4.237188 3.416615 2.150986 12 H 1.086370 2.143365 2.749238 3.581594 3.336384 13 H 3.419683 2.147297 1.086232 2.746915 3.536696 14 H 2.751447 2.142165 1.086096 2.541273 3.337280 15 H 3.570706 3.337280 2.541273 1.086096 2.142165 16 H 4.235623 3.536696 2.746915 1.086232 2.147297 6 7 8 9 10 6 C 0.000000 7 H 2.709726 0.000000 8 H 3.450227 2.448137 0.000000 9 H 2.125445 3.848776 3.251332 0.000000 10 H 1.086370 3.086448 4.111102 3.082402 0.000000 11 H 1.086227 2.712642 3.848776 2.448137 1.830916 12 H 2.520096 1.830916 3.082402 4.111102 2.275976 13 H 4.235623 4.294124 2.439167 3.858600 4.562726 14 H 3.570706 3.816230 3.079303 4.110309 3.464339 15 H 2.751447 4.555000 4.110309 3.079303 2.610127 16 H 3.419683 5.088976 3.858600 2.439167 3.815870 11 12 13 14 15 11 H 0.000000 12 H 3.086448 0.000000 13 H 5.088976 3.815870 0.000000 14 H 4.555000 2.610127 1.831925 0.000000 15 H 3.816230 3.464339 3.102288 2.279847 0.000000 16 H 4.294124 4.562726 2.749415 3.102288 1.831925 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 -0.178052 -1.223778 1.135926 2 6 0 0.412184 0.000971 1.436185 3 6 0 -0.178052 1.222250 1.157636 4 6 0 -0.178052 1.222250 -1.157636 5 6 0 0.412184 0.000971 -1.436185 6 6 0 -0.178052 -1.223778 -1.135926 7 1 0 0.349072 -2.147605 1.356321 8 1 0 1.486904 0.003247 1.625666 9 1 0 1.486904 0.003247 -1.625666 10 1 0 -1.261420 -1.304455 -1.137988 11 1 0 0.349072 -2.147605 -1.356321 12 1 0 -1.261420 -1.304455 1.137988 13 1 0 0.349754 2.146480 1.374707 14 1 0 -1.260795 1.305671 1.139923 15 1 0 -1.260795 1.305671 -1.139923 16 1 0 0.349754 2.146480 -1.374707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4253884 3.4225586 2.2170244 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 223.4519730096 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: "\\ic.ac.uk\homes\jx1011\Desktop\BOATREAL BBB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000053 Ang= -0.01 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) = -234.542677042 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0103 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 -0.000928136 0.000785394 0.005102580 2 6 0.002297243 -0.000536775 -0.002121437 3 6 -0.001070367 -0.000919684 0.000613943 4 6 -0.001070367 -0.000919684 -0.000613943 5 6 0.002297243 -0.000536775 0.002121437 6 6 -0.000928136 0.000785394 -0.005102580 7 1 0.000035822 0.000173163 0.000175386 8 1 0.000019800 0.000374837 0.000310901 9 1 0.000019800 0.000374837 -0.000310901 10 1 -0.000189983 0.000152633 -0.000104516 11 1 0.000035822 0.000173163 -0.000175386 12 1 -0.000189983 0.000152633 0.000104516 13 1 0.000122189 -0.000102963 0.000316825 14 1 -0.000286568 0.000073396 0.000637928 15 1 -0.000286568 0.000073396 -0.000637928 16 1 0.000122189 -0.000102963 -0.000316825 ------------------------------------------------------------------- Cartesian Forces: Max 0.005102580 RMS 0.001306064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002968811 RMS 0.000523208 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03692 0.00197 0.00563 0.00670 0.01058 Eigenvalues --- 0.01172 0.01241 0.02125 0.02300 0.02572 Eigenvalues --- 0.02675 0.02738 0.02810 0.02824 0.03103 Eigenvalues --- 0.04170 0.04581 0.05257 0.05325 0.05366 Eigenvalues --- 0.05970 0.06031 0.06789 0.06815 0.09786 Eigenvalues --- 0.12170 0.12353 0.17495 0.32733 0.33741 Eigenvalues --- 0.37597 0.37831 0.38511 0.38735 0.38753 Eigenvalues --- 0.38798 0.38820 0.38869 0.40194 0.42246 Eigenvalues --- 0.46030 0.54617 Eigenvectors required to have negative eigenvalues: R2 R7 D53 D16 D44 1 -0.54075 0.47788 -0.16165 0.16165 -0.15416 D34 R17 D50 D6 D47 1 0.15416 -0.12456 0.12070 -0.12070 0.11925 RFO step: Lambda0=1.579872030D-04 Lambda=-8.86681606D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02151537 RMS(Int)= 0.00046320 Iteration 2 RMS(Cart)= 0.00039879 RMS(Int)= 0.00023060 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00023060 ClnCor: largest displacement from symmetrization is 2.68D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63110 0.00171 0.00000 0.00116 0.00117 2.63227 R2 4.29318 -0.00297 0.00000 -0.10619 -0.10604 4.18714 R3 2.05267 0.00013 0.00000 0.00126 0.00126 2.05393 R4 2.05294 0.00020 0.00000 0.00080 0.00080 2.05374 R5 2.61677 0.00147 0.00000 0.01525 0.01523 2.63200 R6 2.06225 -0.00004 0.00000 -0.00037 -0.00037 2.06189 R7 4.37523 -0.00059 0.00000 -0.18525 -0.18549 4.18974 R8 2.05268 0.00008 0.00000 0.00126 0.00126 2.05394 R9 2.05242 0.00028 0.00000 0.00133 0.00132 2.05375 R10 2.61677 0.00147 0.00000 0.01525 0.01523 2.63200 R11 2.05242 0.00028 0.00000 0.00133 0.00132 2.05375 R12 2.05268 0.00008 0.00000 0.00126 0.00126 2.05394 R13 2.63110 0.00171 0.00000 0.00116 0.00117 2.63227 R14 2.06225 -0.00004 0.00000 -0.00037 -0.00037 2.06189 R15 2.05294 0.00020 0.00000 0.00080 0.00080 2.05374 R16 2.05267 0.00013 0.00000 0.00126 0.00126 2.05393 R17 4.30097 -0.00113 0.00000 -0.08266 -0.08275 4.21822 R18 4.30829 -0.00045 0.00000 -0.08989 -0.08971 4.21857 A1 1.78816 0.00040 0.00000 0.01497 0.01523 1.80338 A2 2.09284 -0.00002 0.00000 -0.00214 -0.00232 2.09052 A3 2.08021 -0.00014 0.00000 -0.00325 -0.00344 2.07678 A4 1.77511 -0.00040 0.00000 0.00273 0.00270 1.77781 A5 1.57269 0.00045 0.00000 0.00573 0.00567 1.57836 A6 2.00468 -0.00005 0.00000 -0.00629 -0.00633 1.99834 A7 2.15524 -0.00111 0.00000 -0.01937 -0.01967 2.13557 A8 2.04515 0.00016 0.00000 0.00023 -0.00022 2.04493 A9 2.04076 0.00089 0.00000 0.00473 0.00416 2.04492 A10 1.77334 -0.00003 0.00000 0.02933 0.02957 1.80290 A11 2.09799 0.00007 0.00000 -0.00671 -0.00737 2.09062 A12 2.08973 -0.00002 0.00000 -0.01186 -0.01271 2.07701 A13 1.77199 -0.00022 0.00000 0.00606 0.00605 1.77804 A14 1.55449 0.00004 0.00000 0.02324 0.02333 1.57782 A15 2.00679 0.00005 0.00000 -0.00786 -0.00837 1.99842 A16 1.77334 -0.00003 0.00000 0.02933 0.02957 1.80290 A17 1.55449 0.00004 0.00000 0.02324 0.02333 1.57782 A18 1.77199 -0.00022 0.00000 0.00606 0.00605 1.77804 A19 2.08973 -0.00002 0.00000 -0.01186 -0.01271 2.07701 A20 2.09799 0.00007 0.00000 -0.00671 -0.00737 2.09062 A21 2.00679 0.00005 0.00000 -0.00786 -0.00837 1.99842 A22 2.15524 -0.00111 0.00000 -0.01937 -0.01967 2.13557 A23 2.04076 0.00089 0.00000 0.00473 0.00416 2.04492 A24 2.04515 0.00016 0.00000 0.00023 -0.00022 2.04493 A25 1.78816 0.00040 0.00000 0.01497 0.01523 1.80338 A26 1.57269 0.00045 0.00000 0.00573 0.00567 1.57836 A27 1.77511 -0.00040 0.00000 0.00273 0.00270 1.77781 A28 2.08021 -0.00014 0.00000 -0.00325 -0.00344 2.07678 A29 2.09284 -0.00002 0.00000 -0.00214 -0.00232 2.09052 A30 2.00468 -0.00005 0.00000 -0.00629 -0.00633 1.99834 A31 1.56890 -0.00045 0.00000 -0.00573 -0.00567 1.56323 A32 1.56890 -0.00045 0.00000 -0.00573 -0.00567 1.56323 A33 1.58711 -0.00004 0.00000 -0.02324 -0.02333 1.56378 A34 1.58711 -0.00004 0.00000 -0.02324 -0.02333 1.56378 D1 1.16679 0.00029 0.00000 -0.04043 -0.04042 1.12637 D2 -1.65739 0.00038 0.00000 0.01139 0.01123 -1.64616 D3 3.11312 0.00006 0.00000 -0.02746 -0.02734 3.08578 D4 0.28894 0.00015 0.00000 0.02435 0.02431 0.31325 D5 -0.52993 -0.00044 0.00000 -0.05510 -0.05510 -0.58503 D6 2.92907 -0.00035 0.00000 -0.00328 -0.00345 2.92562 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09421 -0.00002 0.00000 -0.00005 -0.00005 -2.09426 D9 2.17400 -0.00003 0.00000 0.00481 0.00485 2.17885 D10 -2.17400 0.00003 0.00000 -0.00481 -0.00485 -2.17885 D11 2.01498 0.00001 0.00000 -0.00486 -0.00490 2.01007 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09421 0.00002 0.00000 0.00005 0.00005 2.09426 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01498 -0.00001 0.00000 0.00486 0.00490 -2.01007 D16 1.82149 0.00071 0.00000 0.02012 0.02033 1.84182 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.79723 0.00024 0.00000 -0.00507 -0.00496 -1.80218 D19 -1.15948 -0.00007 0.00000 0.03339 0.03335 -1.12613 D20 -3.09384 0.00020 0.00000 0.00829 0.00832 -3.08552 D21 0.50959 -0.00005 0.00000 0.07516 0.07482 0.58441 D22 1.66544 -0.00027 0.00000 -0.01904 -0.01904 1.64640 D23 -0.26892 -0.00001 0.00000 -0.04414 -0.04407 -0.31299 D24 -2.94868 -0.00025 0.00000 0.02273 0.02243 -2.92625 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09788 -0.00002 0.00000 -0.00391 -0.00360 2.09428 D27 -2.17252 0.00002 0.00000 -0.00642 -0.00633 -2.17885 D28 2.17252 -0.00002 0.00000 0.00642 0.00633 2.17885 D29 -2.01278 -0.00004 0.00000 0.00251 0.00273 -2.01005 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09788 0.00002 0.00000 0.00391 0.00360 -2.09428 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01278 0.00004 0.00000 -0.00251 -0.00273 2.01005 D34 -1.79504 0.00001 0.00000 -0.04613 -0.04594 -1.84098 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.78533 -0.00022 0.00000 0.01703 0.01685 1.80218 D37 1.15948 0.00007 0.00000 -0.03339 -0.03335 1.12613 D38 -1.66544 0.00027 0.00000 0.01904 0.01904 -1.64640 D39 -0.50959 0.00005 0.00000 -0.07516 -0.07482 -0.58441 D40 2.94868 0.00025 0.00000 -0.02273 -0.02243 2.92625 D41 3.09384 -0.00020 0.00000 -0.00829 -0.00832 3.08552 D42 0.26892 0.00001 0.00000 0.04414 0.04407 0.31299 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.79504 -0.00001 0.00000 0.04613 0.04594 1.84098 D45 -1.78533 0.00022 0.00000 -0.01703 -0.01685 -1.80218 D46 -1.16679 -0.00029 0.00000 0.04043 0.04042 -1.12637 D47 0.52993 0.00044 0.00000 0.05510 0.05510 0.58503 D48 -3.11312 -0.00006 0.00000 0.02746 0.02734 -3.08578 D49 1.65739 -0.00038 0.00000 -0.01139 -0.01123 1.64616 D50 -2.92907 0.00035 0.00000 0.00328 0.00345 -2.92562 D51 -0.28894 -0.00015 0.00000 -0.02435 -0.02431 -0.31325 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.82149 -0.00071 0.00000 -0.02012 -0.02033 -1.84182 D54 1.79723 -0.00024 0.00000 0.00507 0.00496 1.80218 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 0.002969 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.092746 0.001800 NO RMS Displacement 0.021474 0.001200 NO Predicted change in Energy=-4.084381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177005 1.220341 -1.107870 2 6 0 0.412853 -0.000007 -1.428937 3 6 0 -0.177093 -1.220335 -1.108557 4 6 0 -0.177093 -1.220335 1.108557 5 6 0 0.412853 -0.000007 1.428937 6 6 0 -0.177005 1.220341 1.107870 7 1 0 0.344584 2.147365 -1.331272 8 1 0 1.487995 -0.000023 -1.614883 9 1 0 1.487995 -0.000023 1.614883 10 1 0 -1.260853 1.299848 1.116093 11 1 0 0.344584 2.147365 1.331272 12 1 0 -1.260853 1.299848 -1.116093 13 1 0 0.344414 -2.147354 -1.332199 14 1 0 -1.260954 -1.299794 -1.116186 15 1 0 -1.260954 -1.299794 1.116186 16 1 0 0.344414 -2.147354 1.332199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392935 0.000000 3 C 2.440676 1.392796 0.000000 4 C 3.296884 2.876824 2.217113 0.000000 5 C 2.876208 2.857875 2.876824 1.392796 0.000000 6 C 2.215740 2.876208 3.296884 2.440676 1.392935 7 H 1.086893 2.150676 3.415136 4.191219 3.497803 8 H 2.125695 1.091103 2.125570 3.417426 3.228122 9 H 3.416855 3.228122 3.417426 2.125570 1.091103 10 H 2.475290 3.311812 3.531986 2.743340 2.142146 11 H 2.660985 3.497803 4.191219 3.415136 2.150676 12 H 1.086791 2.142146 2.743340 3.531986 3.311812 13 H 3.415197 2.150614 1.086899 2.662447 3.498522 14 H 2.743373 2.142170 1.086797 2.475995 3.311908 15 H 3.531636 3.311908 2.475995 1.086797 2.142170 16 H 4.191323 3.498522 2.662447 1.086899 2.150614 6 7 8 9 10 6 C 0.000000 7 H 2.660985 0.000000 8 H 3.416855 2.449307 0.000000 9 H 2.125695 3.820798 3.229766 0.000000 10 H 1.086791 3.047181 4.087061 3.081335 0.000000 11 H 1.086893 2.662544 3.820798 2.449307 1.828118 12 H 2.475290 1.828118 3.081335 4.087061 2.232187 13 H 4.191323 4.294719 2.449228 3.821531 4.522634 14 H 3.531636 3.808796 3.081368 4.087159 3.426545 15 H 2.743373 4.522247 4.087159 3.081368 2.599642 16 H 3.415197 5.053582 3.821531 2.449228 3.808777 11 12 13 14 15 11 H 0.000000 12 H 3.047181 0.000000 13 H 5.053582 3.808777 0.000000 14 H 4.522247 2.599642 1.828175 0.000000 15 H 3.808796 3.426545 3.047975 2.232372 0.000000 16 H 4.294719 4.522634 2.664398 3.047975 1.828175 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 -0.690805 -1.021503 1.107870 2 6 0 0.371399 -0.179537 1.428937 3 6 0 0.371399 1.175910 1.108557 4 6 0 0.371399 1.175910 -1.108557 5 6 0 0.371399 -0.179537 -1.428937 6 6 0 -0.690805 -1.021503 -1.107870 7 1 0 -0.624690 -2.083132 1.331272 8 1 0 1.339372 -0.647469 1.614883 9 1 0 1.339372 -0.647469 -1.614883 10 1 0 -1.701212 -0.621348 -1.116093 11 1 0 -0.624690 -2.083132 -1.331272 12 1 0 -1.701212 -0.621348 1.116093 13 1 0 1.244396 1.783537 1.332199 14 1 0 -0.569832 1.719190 1.116186 15 1 0 -0.569832 1.719190 -1.116186 16 1 0 1.244396 1.783537 -1.332199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4400608 3.5509253 2.2737557 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 224.9537682810 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: "\\ic.ac.uk\homes\jx1011\Desktop\BOATREAL BBB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974750 0.000000 0.000000 0.223300 Ang= 25.81 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) = -234.543069642 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -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 0.000022078 0.000001367 0.000404014 2 6 -0.000031730 -0.000038047 -0.000329063 3 6 0.000033468 0.000056708 0.000370888 4 6 0.000033468 0.000056708 -0.000370888 5 6 -0.000031730 -0.000038047 0.000329063 6 6 0.000022078 0.000001367 -0.000404014 7 1 -0.000002100 0.000006300 -0.000003490 8 1 0.000004264 -0.000017512 0.000075582 9 1 0.000004264 -0.000017512 -0.000075582 10 1 -0.000011800 0.000004787 -0.000066974 11 1 -0.000002100 0.000006300 0.000003490 12 1 -0.000011800 0.000004787 0.000066974 13 1 -0.000007134 -0.000007675 0.000013222 14 1 -0.000007047 -0.000005928 0.000034775 15 1 -0.000007047 -0.000005928 -0.000034775 16 1 -0.000007134 -0.000007675 -0.000013222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404014 RMS 0.000133646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208086 RMS 0.000039191 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03663 0.00197 0.00563 0.00645 0.01060 Eigenvalues --- 0.01157 0.01241 0.02100 0.02302 0.02573 Eigenvalues --- 0.02688 0.02751 0.02811 0.02825 0.03104 Eigenvalues --- 0.04172 0.04583 0.05258 0.05330 0.05378 Eigenvalues --- 0.05975 0.06096 0.06789 0.06817 0.09798 Eigenvalues --- 0.12192 0.12378 0.17476 0.32740 0.33749 Eigenvalues --- 0.37597 0.37809 0.38528 0.38721 0.38735 Eigenvalues --- 0.38798 0.38820 0.38868 0.40195 0.42249 Eigenvalues --- 0.46035 0.54581 Eigenvectors required to have negative eigenvalues: R2 R7 D53 D16 D44 1 0.53880 -0.48473 0.16182 -0.16182 0.14987 D34 R17 D50 D6 D47 1 -0.14987 0.12344 -0.12260 0.12260 -0.12185 RFO step: Lambda0=3.547460243D-08 Lambda=-2.04526767D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00340961 RMS(Int)= 0.00001095 Iteration 2 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000586 ClnCor: largest displacement from symmetrization is 3.07D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63227 0.00004 0.00000 0.00078 0.00078 2.63304 R2 4.18714 -0.00021 0.00000 -0.02246 -0.02246 4.16468 R3 2.05393 0.00000 0.00000 0.00021 0.00021 2.05414 R4 2.05374 0.00001 0.00000 0.00016 0.00016 2.05390 R5 2.63200 -0.00002 0.00000 0.00114 0.00114 2.63314 R6 2.06189 -0.00001 0.00000 0.00001 0.00001 2.06190 R7 4.18974 -0.00020 0.00000 -0.02660 -0.02660 4.16313 R8 2.05394 0.00000 0.00000 0.00019 0.00019 2.05413 R9 2.05375 0.00001 0.00000 0.00014 0.00014 2.05389 R10 2.63200 -0.00002 0.00000 0.00114 0.00114 2.63314 R11 2.05375 0.00001 0.00000 0.00014 0.00014 2.05389 R12 2.05394 0.00000 0.00000 0.00019 0.00019 2.05413 R13 2.63227 0.00004 0.00000 0.00078 0.00078 2.63304 R14 2.06189 -0.00001 0.00000 0.00001 0.00001 2.06190 R15 2.05374 0.00001 0.00000 0.00016 0.00016 2.05390 R16 2.05393 0.00000 0.00000 0.00021 0.00021 2.05414 R17 4.21822 -0.00012 0.00000 -0.01605 -0.01605 4.20217 R18 4.21857 -0.00010 0.00000 -0.01563 -0.01563 4.20295 A1 1.80338 0.00002 0.00000 0.00371 0.00372 1.80710 A2 2.09052 0.00000 0.00000 -0.00093 -0.00095 2.08957 A3 2.07678 -0.00001 0.00000 -0.00134 -0.00135 2.07543 A4 1.77781 -0.00001 0.00000 0.00181 0.00181 1.77962 A5 1.57836 0.00002 0.00000 0.00156 0.00156 1.57992 A6 1.99834 0.00000 0.00000 -0.00142 -0.00143 1.99692 A7 2.13557 -0.00006 0.00000 -0.00257 -0.00259 2.13298 A8 2.04493 0.00003 0.00000 -0.00019 -0.00021 2.04472 A9 2.04492 0.00001 0.00000 -0.00044 -0.00045 2.04447 A10 1.80290 0.00003 0.00000 0.00449 0.00449 1.80739 A11 2.09062 0.00000 0.00000 -0.00111 -0.00113 2.08949 A12 2.07701 -0.00001 0.00000 -0.00153 -0.00154 2.07547 A13 1.77804 -0.00002 0.00000 0.00103 0.00103 1.77907 A14 1.57782 0.00002 0.00000 0.00267 0.00267 1.58049 A15 1.99842 0.00000 0.00000 -0.00160 -0.00160 1.99682 A16 1.80290 0.00003 0.00000 0.00449 0.00449 1.80739 A17 1.57782 0.00002 0.00000 0.00267 0.00267 1.58049 A18 1.77804 -0.00002 0.00000 0.00103 0.00103 1.77907 A19 2.07701 -0.00001 0.00000 -0.00153 -0.00154 2.07547 A20 2.09062 0.00000 0.00000 -0.00111 -0.00113 2.08949 A21 1.99842 0.00000 0.00000 -0.00160 -0.00160 1.99682 A22 2.13557 -0.00006 0.00000 -0.00257 -0.00259 2.13298 A23 2.04492 0.00001 0.00000 -0.00044 -0.00045 2.04447 A24 2.04493 0.00003 0.00000 -0.00019 -0.00021 2.04472 A25 1.80338 0.00002 0.00000 0.00371 0.00372 1.80710 A26 1.57836 0.00002 0.00000 0.00156 0.00156 1.57992 A27 1.77781 -0.00001 0.00000 0.00181 0.00181 1.77962 A28 2.07678 -0.00001 0.00000 -0.00134 -0.00135 2.07543 A29 2.09052 0.00000 0.00000 -0.00093 -0.00095 2.08957 A30 1.99834 0.00000 0.00000 -0.00142 -0.00143 1.99692 A31 1.56323 -0.00002 0.00000 -0.00156 -0.00156 1.56167 A32 1.56323 -0.00002 0.00000 -0.00156 -0.00156 1.56167 A33 1.56378 -0.00002 0.00000 -0.00267 -0.00267 1.56110 A34 1.56378 -0.00002 0.00000 -0.00267 -0.00267 1.56110 D1 1.12637 -0.00002 0.00000 -0.00746 -0.00746 1.11891 D2 -1.64616 0.00004 0.00000 0.00245 0.00245 -1.64371 D3 3.08578 -0.00002 0.00000 -0.00300 -0.00300 3.08278 D4 0.31325 0.00004 0.00000 0.00691 0.00690 0.32015 D5 -0.58503 -0.00005 0.00000 -0.01108 -0.01108 -0.59611 D6 2.92562 0.00001 0.00000 -0.00118 -0.00118 2.92444 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09426 0.00001 0.00000 0.00041 0.00041 -2.09385 D9 2.17885 0.00001 0.00000 0.00131 0.00131 2.18016 D10 -2.17885 -0.00001 0.00000 -0.00131 -0.00131 -2.18016 D11 2.01007 0.00000 0.00000 -0.00090 -0.00090 2.00918 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09426 -0.00001 0.00000 -0.00041 -0.00041 2.09385 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01007 0.00000 0.00000 0.00090 0.00090 -2.00918 D16 1.84182 0.00004 0.00000 0.00497 0.00497 1.84679 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80218 0.00000 0.00000 -0.00257 -0.00256 -1.80475 D19 -1.12613 0.00002 0.00000 0.00707 0.00707 -1.11906 D20 -3.08552 0.00002 0.00000 0.00312 0.00312 -3.08240 D21 0.58441 0.00006 0.00000 0.01242 0.01241 0.59682 D22 1.64640 -0.00004 0.00000 -0.00278 -0.00278 1.64362 D23 -0.31299 -0.00003 0.00000 -0.00673 -0.00673 -0.31972 D24 -2.92625 0.00000 0.00000 0.00256 0.00256 -2.92368 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09428 0.00000 0.00000 -0.00020 -0.00019 2.09409 D27 -2.17885 0.00000 0.00000 -0.00110 -0.00110 -2.17995 D28 2.17885 0.00000 0.00000 0.00110 0.00110 2.17995 D29 -2.01005 0.00000 0.00000 0.00090 0.00090 -2.00915 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09428 0.00000 0.00000 0.00020 0.00019 -2.09409 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01005 0.00000 0.00000 -0.00090 -0.00090 2.00915 D34 -1.84098 -0.00004 0.00000 -0.00648 -0.00648 -1.84746 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80218 -0.00001 0.00000 0.00221 0.00220 1.80439 D37 1.12613 -0.00002 0.00000 -0.00707 -0.00707 1.11906 D38 -1.64640 0.00004 0.00000 0.00278 0.00278 -1.64362 D39 -0.58441 -0.00006 0.00000 -0.01242 -0.01241 -0.59682 D40 2.92625 0.00000 0.00000 -0.00256 -0.00256 2.92368 D41 3.08552 -0.00002 0.00000 -0.00312 -0.00312 3.08240 D42 0.31299 0.00003 0.00000 0.00673 0.00673 0.31972 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84098 0.00004 0.00000 0.00648 0.00648 1.84746 D45 -1.80218 0.00001 0.00000 -0.00221 -0.00220 -1.80439 D46 -1.12637 0.00002 0.00000 0.00746 0.00746 -1.11891 D47 0.58503 0.00005 0.00000 0.01108 0.01108 0.59611 D48 -3.08578 0.00002 0.00000 0.00300 0.00300 -3.08278 D49 1.64616 -0.00004 0.00000 -0.00245 -0.00245 1.64371 D50 -2.92562 -0.00001 0.00000 0.00118 0.00118 -2.92444 D51 -0.31325 -0.00004 0.00000 -0.00691 -0.00690 -0.32015 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84182 -0.00004 0.00000 -0.00497 -0.00497 -1.84679 D54 1.80218 0.00000 0.00000 0.00257 0.00256 1.80475 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 0.000208 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.013302 0.001800 NO RMS Displacement 0.003410 0.001200 NO Predicted change in Energy=-1.024022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176544 1.219983 -1.101926 2 6 0 0.412249 0.000010 -1.428125 3 6 0 -0.176688 -1.219841 -1.101518 4 6 0 -0.176688 -1.219841 1.101518 5 6 0 0.412249 0.000010 1.428125 6 6 0 -0.176544 1.219983 1.101926 7 1 0 0.344228 2.147126 -1.327272 8 1 0 1.487501 -0.000213 -1.613468 9 1 0 1.487501 -0.000213 1.613468 10 1 0 -1.260450 1.299683 1.111847 11 1 0 0.344228 2.147126 1.327272 12 1 0 -1.260450 1.299683 -1.111847 13 1 0 0.344217 -2.147048 -1.326274 14 1 0 -1.260574 -1.299657 -1.112052 15 1 0 -1.260574 -1.299657 1.112052 16 1 0 0.344217 -2.147048 1.326274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393347 0.000000 3 C 2.439824 1.393397 0.000000 4 C 3.287538 2.869490 2.203035 0.000000 5 C 2.869873 2.856250 2.869490 1.393397 0.000000 6 C 2.203852 2.869873 3.287538 2.439824 1.393347 7 H 1.087005 2.150560 3.414497 4.184118 3.493844 8 H 2.125934 1.091109 2.125820 3.410009 3.226058 9 H 3.410467 3.226058 3.410009 2.125820 1.091109 10 H 2.466171 3.307345 3.524418 2.742744 2.141753 11 H 2.651754 3.493844 4.184118 3.414497 2.150560 12 H 1.086878 2.141753 2.742744 3.524418 3.307345 13 H 3.414443 2.150549 1.087001 2.650515 3.493022 14 H 2.742956 2.141815 1.086871 2.465982 3.307562 15 H 3.524968 3.307562 2.465982 1.086871 2.141815 16 H 4.183808 3.493022 2.650515 1.087001 2.150549 6 7 8 9 10 6 C 0.000000 7 H 2.651754 0.000000 8 H 3.410467 2.449499 0.000000 9 H 2.125934 3.816554 3.226935 0.000000 10 H 1.086878 3.040140 4.082684 3.081004 0.000000 11 H 1.087005 2.654544 3.816554 2.449499 1.827446 12 H 2.466171 1.827446 3.081004 4.082684 2.223694 13 H 4.183808 4.294175 2.449180 3.815506 4.516564 14 H 3.524968 3.808152 3.080891 4.082760 3.420861 15 H 2.742956 4.517300 4.082760 3.080891 2.599340 16 H 3.414443 5.047895 3.815506 2.449180 3.808004 11 12 13 14 15 11 H 0.000000 12 H 3.040140 0.000000 13 H 5.047895 3.808004 0.000000 14 H 4.517300 2.599340 1.827380 0.000000 15 H 3.808152 3.420861 3.039549 2.224104 0.000000 16 H 4.294175 4.516564 2.652548 3.039549 1.827380 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 0.370907 -1.175588 1.101926 2 6 0 0.370907 0.179038 1.428125 3 6 0 -0.689702 1.021649 1.101518 4 6 0 -0.689702 1.021649 -1.101518 5 6 0 0.370907 0.179038 -1.428125 6 6 0 0.370907 -1.175588 -1.101926 7 1 0 1.242899 -1.784216 1.327272 8 1 0 1.339179 0.646600 1.613468 9 1 0 1.339179 0.646600 -1.613468 10 1 0 -0.570615 -1.718490 -1.111847 11 1 0 1.242899 -1.784216 -1.327272 12 1 0 -0.570615 -1.718490 1.111847 13 1 0 -0.623590 2.083103 1.326274 14 1 0 -1.700539 0.622416 1.112052 15 1 0 -1.700539 0.622416 -1.112052 16 1 0 -0.623590 2.083103 -1.326274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4433150 3.5728020 2.2830058 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 225.2193363960 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: "\\ic.ac.uk\homes\jx1011\Desktop\BOATREAL BBB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900453 0.000000 0.000000 -0.434953 Ang= -51.56 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) = -234.543078878 A.U. after 9 cycles NFock= 9 Conv=0.30D-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 -0.000003372 -0.000006487 0.000009082 2 6 0.000009146 0.000016534 -0.000023366 3 6 -0.000007917 -0.000062886 -0.000020809 4 6 -0.000007917 -0.000062886 0.000020809 5 6 0.000009146 0.000016534 0.000023366 6 6 -0.000003372 -0.000006487 -0.000009082 7 1 -0.000007220 -0.000002274 -0.000004703 8 1 -0.000000042 0.000034339 -0.000015332 9 1 -0.000000042 0.000034339 0.000015332 10 1 0.000010623 0.000012954 0.000055022 11 1 -0.000007220 -0.000002274 0.000004703 12 1 0.000010623 0.000012954 -0.000055022 13 1 -0.000005095 0.000006402 -0.000031311 14 1 0.000003876 0.000001417 -0.000001587 15 1 0.000003876 0.000001417 0.000001587 16 1 -0.000005095 0.000006402 0.000031311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062886 RMS 0.000021754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063611 RMS 0.000014822 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04267 0.00197 0.00563 0.00672 0.01069 Eigenvalues --- 0.01241 0.01434 0.02040 0.02302 0.02573 Eigenvalues --- 0.02663 0.02811 0.02825 0.03104 0.03186 Eigenvalues --- 0.04172 0.04583 0.05258 0.05347 0.05375 Eigenvalues --- 0.05980 0.06222 0.06748 0.06817 0.09798 Eigenvalues --- 0.12295 0.12378 0.17418 0.32740 0.33750 Eigenvalues --- 0.37598 0.37782 0.38528 0.38687 0.38735 Eigenvalues --- 0.38800 0.38820 0.38866 0.40200 0.42249 Eigenvalues --- 0.46036 0.54752 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D16 D53 1 -0.53222 0.48717 -0.19417 0.15096 -0.15096 D44 D34 D24 D40 D20 1 -0.14532 0.14532 -0.12098 0.12098 0.11222 RFO step: Lambda0=3.034704543D-09 Lambda=-4.58371168D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050179 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 0.00000 0.00000 -0.00007 -0.00007 2.63298 R2 4.16468 0.00003 0.00000 0.00198 0.00198 4.16666 R3 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R4 2.05390 -0.00001 0.00000 -0.00003 -0.00003 2.05387 R5 2.63314 0.00006 0.00000 0.00001 0.00001 2.63315 R6 2.06190 0.00000 0.00000 0.00002 0.00002 2.06192 R7 4.16313 0.00006 0.00000 0.00235 0.00235 4.16548 R8 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05413 R9 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05388 R10 2.63314 0.00006 0.00000 0.00001 0.00001 2.63315 R11 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05388 R12 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05413 R13 2.63304 0.00000 0.00000 -0.00007 -0.00007 2.63298 R14 2.06190 0.00000 0.00000 0.00002 0.00002 2.06192 R15 2.05390 -0.00001 0.00000 -0.00003 -0.00003 2.05387 R16 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R17 4.20217 0.00003 0.00000 0.00240 0.00240 4.20457 R18 4.20295 0.00002 0.00000 0.00114 0.00114 4.20409 A1 1.80710 0.00001 0.00000 -0.00019 -0.00019 1.80691 A2 2.08957 -0.00001 0.00000 -0.00009 -0.00009 2.08948 A3 2.07543 0.00000 0.00000 0.00021 0.00021 2.07564 A4 1.77962 0.00001 0.00000 -0.00001 -0.00001 1.77961 A5 1.57992 0.00000 0.00000 0.00010 0.00010 1.58003 A6 1.99692 -0.00001 0.00000 -0.00005 -0.00005 1.99687 A7 2.13298 0.00001 0.00000 0.00039 0.00039 2.13337 A8 2.04472 -0.00003 0.00000 -0.00020 -0.00020 2.04452 A9 2.04447 0.00002 0.00000 0.00013 0.00013 2.04460 A10 1.80739 0.00000 0.00000 -0.00027 -0.00027 1.80712 A11 2.08949 0.00000 0.00000 -0.00005 -0.00005 2.08944 A12 2.07547 0.00000 0.00000 0.00004 0.00004 2.07551 A13 1.77907 0.00002 0.00000 0.00052 0.00052 1.77958 A14 1.58049 -0.00001 0.00000 -0.00029 -0.00029 1.58019 A15 1.99682 0.00000 0.00000 0.00004 0.00004 1.99686 A16 1.80739 0.00000 0.00000 -0.00027 -0.00027 1.80712 A17 1.58049 -0.00001 0.00000 -0.00029 -0.00029 1.58019 A18 1.77907 0.00002 0.00000 0.00052 0.00052 1.77958 A19 2.07547 0.00000 0.00000 0.00004 0.00004 2.07551 A20 2.08949 0.00000 0.00000 -0.00005 -0.00005 2.08944 A21 1.99682 0.00000 0.00000 0.00004 0.00004 1.99686 A22 2.13298 0.00001 0.00000 0.00039 0.00039 2.13337 A23 2.04447 0.00002 0.00000 0.00013 0.00013 2.04460 A24 2.04472 -0.00003 0.00000 -0.00020 -0.00020 2.04452 A25 1.80710 0.00001 0.00000 -0.00019 -0.00019 1.80691 A26 1.57992 0.00000 0.00000 0.00010 0.00010 1.58003 A27 1.77962 0.00001 0.00000 -0.00001 -0.00001 1.77961 A28 2.07543 0.00000 0.00000 0.00021 0.00021 2.07564 A29 2.08957 -0.00001 0.00000 -0.00009 -0.00009 2.08948 A30 1.99692 -0.00001 0.00000 -0.00005 -0.00005 1.99687 A31 1.56167 0.00000 0.00000 -0.00010 -0.00010 1.56157 A32 1.56167 0.00000 0.00000 -0.00010 -0.00010 1.56157 A33 1.56110 0.00001 0.00000 0.00029 0.00029 1.56140 A34 1.56110 0.00001 0.00000 0.00029 0.00029 1.56140 D1 1.11891 -0.00001 0.00000 0.00030 0.00030 1.11921 D2 -1.64371 -0.00001 0.00000 -0.00068 -0.00068 -1.64440 D3 3.08278 0.00000 0.00000 0.00009 0.00009 3.08287 D4 0.32015 0.00000 0.00000 -0.00089 -0.00089 0.31926 D5 -0.59611 -0.00002 0.00000 0.00022 0.00022 -0.59589 D6 2.92444 -0.00002 0.00000 -0.00076 -0.00076 2.92368 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09385 -0.00001 0.00000 -0.00022 -0.00022 -2.09407 D9 2.18016 0.00000 0.00000 -0.00019 -0.00019 2.17997 D10 -2.18016 0.00000 0.00000 0.00019 0.00019 -2.17997 D11 2.00918 -0.00001 0.00000 -0.00003 -0.00003 2.00915 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09385 0.00001 0.00000 0.00022 0.00022 2.09407 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00918 0.00001 0.00000 0.00003 0.00003 -2.00915 D16 1.84679 0.00001 0.00000 -0.00013 -0.00013 1.84666 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80475 -0.00001 0.00000 -0.00003 -0.00003 -1.80477 D19 -1.11906 0.00001 0.00000 -0.00026 -0.00026 -1.11932 D20 -3.08240 -0.00001 0.00000 -0.00068 -0.00068 -3.08308 D21 0.59682 0.00000 0.00000 -0.00076 -0.00076 0.59606 D22 1.64362 0.00001 0.00000 0.00066 0.00066 1.64428 D23 -0.31972 -0.00001 0.00000 0.00023 0.00023 -0.31949 D24 -2.92368 -0.00001 0.00000 0.00016 0.00016 -2.92353 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09409 0.00000 0.00000 -0.00009 -0.00009 2.09401 D27 -2.17995 0.00000 0.00000 -0.00006 -0.00006 -2.18001 D28 2.17995 0.00000 0.00000 0.00006 0.00006 2.18001 D29 -2.00915 0.00000 0.00000 -0.00003 -0.00003 -2.00917 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09409 0.00000 0.00000 0.00009 0.00009 -2.09401 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00915 0.00000 0.00000 0.00003 0.00003 2.00917 D34 -1.84746 0.00001 0.00000 0.00048 0.00048 -1.84698 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80439 0.00002 0.00000 0.00044 0.00044 1.80482 D37 1.11906 -0.00001 0.00000 0.00026 0.00026 1.11932 D38 -1.64362 -0.00001 0.00000 -0.00066 -0.00066 -1.64428 D39 -0.59682 0.00000 0.00000 0.00076 0.00076 -0.59606 D40 2.92368 0.00001 0.00000 -0.00016 -0.00016 2.92353 D41 3.08240 0.00001 0.00000 0.00068 0.00068 3.08308 D42 0.31972 0.00001 0.00000 -0.00023 -0.00023 0.31949 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84746 -0.00001 0.00000 -0.00048 -0.00048 1.84698 D45 -1.80439 -0.00002 0.00000 -0.00044 -0.00044 -1.80482 D46 -1.11891 0.00001 0.00000 -0.00030 -0.00030 -1.11921 D47 0.59611 0.00002 0.00000 -0.00022 -0.00022 0.59589 D48 -3.08278 0.00000 0.00000 -0.00009 -0.00009 -3.08287 D49 1.64371 0.00001 0.00000 0.00068 0.00068 1.64440 D50 -2.92444 0.00002 0.00000 0.00076 0.00076 -2.92368 D51 -0.32015 0.00000 0.00000 0.00089 0.00089 -0.31926 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84679 -0.00001 0.00000 0.00013 0.00013 -1.84666 D54 1.80475 0.00001 0.00000 0.00003 0.00003 1.80477 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 0.000064 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002210 0.001800 NO RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-2.276681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176583 1.220025 -1.102450 2 6 0 0.412145 -0.000011 -1.428376 3 6 0 -0.176656 -1.220033 -1.102139 4 6 0 -0.176656 -1.220033 1.102139 5 6 0 0.412145 -0.000011 1.428376 6 6 0 -0.176583 1.220025 1.102450 7 1 0 0.344427 2.147033 -1.327780 8 1 0 1.487319 0.000000 -1.614236 9 1 0 1.487319 0.000000 1.614236 10 1 0 -1.260450 1.300032 1.112483 11 1 0 0.344427 2.147033 1.327780 12 1 0 -1.260450 1.300032 -1.112483 13 1 0 0.344271 -2.147091 -1.327443 14 1 0 -1.260533 -1.299914 -1.112354 15 1 0 -1.260533 -1.299914 1.112354 16 1 0 0.344271 -2.147091 1.327443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393311 0.000000 3 C 2.440058 1.393402 0.000000 4 C 3.288479 2.870305 2.204278 0.000000 5 C 2.870569 2.856753 2.870305 1.393402 0.000000 6 C 2.204900 2.870569 3.288479 2.440058 1.393311 7 H 1.087000 2.150466 3.414612 4.184874 3.494393 8 H 2.125783 1.091120 2.125920 3.411156 3.226994 9 H 3.411365 3.226994 3.411156 2.125920 1.091120 10 H 2.467204 3.308119 3.525605 2.743255 2.141839 11 H 2.652699 3.494393 4.184874 3.414612 2.150466 12 H 1.086863 2.141839 2.743255 3.525605 3.308119 13 H 3.414584 2.150523 1.086998 2.652107 3.494153 14 H 2.743199 2.141838 1.086865 2.466810 3.308007 15 H 3.525677 3.308007 2.466810 1.086865 2.141838 16 H 4.184870 3.494153 2.652107 1.086998 2.150523 6 7 8 9 10 6 C 0.000000 7 H 2.652699 0.000000 8 H 3.411365 2.449084 0.000000 9 H 2.125783 3.817252 3.228472 0.000000 10 H 1.086863 3.041040 4.083542 3.080922 0.000000 11 H 1.087000 2.655559 3.817252 2.449084 1.827401 12 H 2.467204 1.827401 3.080922 4.083542 2.224965 13 H 4.184870 4.294124 2.449246 3.817071 4.517857 14 H 3.525677 3.808379 3.080966 4.083474 3.421932 15 H 2.743199 4.517919 4.083474 3.080966 2.599947 16 H 3.414584 5.048734 3.817071 2.449246 3.808412 11 12 13 14 15 11 H 0.000000 12 H 3.041040 0.000000 13 H 5.048734 3.808412 0.000000 14 H 4.517919 2.599947 1.827394 0.000000 15 H 3.808379 3.421932 3.040677 2.224707 0.000000 16 H 4.294124 4.517857 2.654887 3.040677 1.827394 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 -0.176988 -1.220022 1.102450 2 6 0 0.411776 -0.000004 1.428376 3 6 0 -0.176988 1.220036 1.102139 4 6 0 -0.176988 1.220036 -1.102139 5 6 0 0.411776 -0.000004 -1.428376 6 6 0 -0.176988 -1.220022 -1.102450 7 1 0 0.343994 -2.147046 1.327780 8 1 0 1.486951 -0.000047 1.614236 9 1 0 1.486951 -0.000047 -1.614236 10 1 0 -1.260858 -1.299997 -1.112483 11 1 0 0.343994 -2.147046 -1.327780 12 1 0 -1.260858 -1.299997 1.112483 13 1 0 0.343967 2.147078 1.327443 14 1 0 -1.260863 1.299950 1.112354 15 1 0 -1.260863 1.299950 -1.112354 16 1 0 0.343967 2.147078 -1.327443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427860 3.5704529 2.2818467 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 225.1869357869 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: "\\ic.ac.uk\homes\jx1011\Desktop\BOATREAL BBB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974828 0.000000 0.000000 0.222959 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) = -234.543092697 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012906 -0.000016453 -0.000115515 2 6 -0.000036798 0.000018498 0.000108182 3 6 0.000010044 0.000010174 -0.000042921 4 6 0.000010044 0.000010174 0.000042921 5 6 -0.000036798 0.000018498 -0.000108182 6 6 0.000012906 -0.000016453 0.000115515 7 1 0.000002871 -0.000004684 0.000001350 8 1 -0.000003689 -0.000006411 -0.000036901 9 1 -0.000003689 -0.000006411 0.000036901 10 1 0.000006016 -0.000000714 0.000006172 11 1 0.000002871 -0.000004684 -0.000001350 12 1 0.000006016 -0.000000714 -0.000006172 13 1 0.000001591 0.000003613 -0.000006064 14 1 0.000007059 -0.000004023 -0.000021310 15 1 0.000007059 -0.000004023 0.000021310 16 1 0.000001591 0.000003613 0.000006064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115515 RMS 0.000036126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055207 RMS 0.000012238 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04346 -0.00747 0.00197 0.00563 0.01076 Eigenvalues --- 0.01241 0.01487 0.01544 0.02302 0.02572 Eigenvalues --- 0.02573 0.02811 0.02825 0.03002 0.03104 Eigenvalues --- 0.04172 0.04583 0.05258 0.05274 0.05358 Eigenvalues --- 0.05834 0.06023 0.06649 0.06817 0.09798 Eigenvalues --- 0.12305 0.12378 0.17561 0.32740 0.33750 Eigenvalues --- 0.37597 0.37757 0.38525 0.38651 0.38735 Eigenvalues --- 0.38801 0.38820 0.38866 0.40203 0.42249 Eigenvalues --- 0.46036 0.54688 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D16 D53 1 0.60087 -0.37219 0.24911 -0.15797 0.15797 D4 D51 D24 D40 D41 1 -0.13860 0.13860 0.13368 -0.13368 0.13304 RFO step: Lambda0=7.916733179D-08 Lambda=-7.47282639D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.02667875 RMS(Int)= 0.00191080 Iteration 2 RMS(Cart)= 0.00237626 RMS(Int)= 0.00046833 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00046833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046833 ClnCor: largest displacement from symmetrization is 5.79D-07 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63298 -0.00004 0.00000 -0.00297 -0.00297 2.63001 R2 4.16666 0.00006 0.00000 0.10980 0.11004 4.27670 R3 2.05413 0.00000 0.00000 -0.00160 -0.00160 2.05253 R4 2.05387 -0.00001 0.00000 -0.00169 -0.00169 2.05218 R5 2.63315 -0.00002 0.00000 -0.01905 -0.01906 2.61409 R6 2.06192 0.00000 0.00000 0.00068 0.00068 2.06260 R7 4.16548 0.00002 0.00000 0.22008 0.21970 4.38518 R8 2.05413 0.00000 0.00000 -0.00122 -0.00122 2.05290 R9 2.05388 -0.00001 0.00000 -0.00198 -0.00198 2.05190 R10 2.63315 -0.00002 0.00000 -0.01905 -0.01906 2.61409 R11 2.05388 -0.00001 0.00000 -0.00198 -0.00198 2.05190 R12 2.05413 0.00000 0.00000 -0.00122 -0.00122 2.05290 R13 2.63298 -0.00004 0.00000 -0.00297 -0.00297 2.63001 R14 2.06192 0.00000 0.00000 0.00068 0.00068 2.06260 R15 2.05387 -0.00001 0.00000 -0.00169 -0.00169 2.05218 R16 2.05413 0.00000 0.00000 -0.00160 -0.00160 2.05253 R17 4.20457 0.00002 0.00000 0.06585 0.06561 4.27018 R18 4.20409 0.00002 0.00000 0.11832 0.11871 4.32279 A1 1.80691 -0.00001 0.00000 -0.01759 -0.01696 1.78995 A2 2.08948 0.00000 0.00000 0.00043 0.00009 2.08957 A3 2.07564 0.00001 0.00000 0.00780 0.00745 2.08309 A4 1.77961 0.00001 0.00000 -0.00234 -0.00243 1.77718 A5 1.58003 -0.00001 0.00000 -0.01069 -0.01082 1.56921 A6 1.99687 0.00000 0.00000 0.00818 0.00811 2.00498 A7 2.13337 0.00003 0.00000 0.03167 0.03065 2.16402 A8 2.04452 -0.00001 0.00000 0.00306 0.00158 2.04610 A9 2.04460 -0.00002 0.00000 -0.00353 -0.00526 2.03935 A10 1.80712 -0.00001 0.00000 -0.03766 -0.03703 1.77009 A11 2.08944 0.00000 0.00000 0.00409 0.00323 2.09267 A12 2.07551 0.00000 0.00000 0.01972 0.01865 2.09416 A13 1.77958 0.00001 0.00000 -0.00041 -0.00067 1.77891 A14 1.58019 0.00000 0.00000 -0.02476 -0.02460 1.55559 A15 1.99686 0.00000 0.00000 0.00953 0.00907 2.00593 A16 1.80712 -0.00001 0.00000 -0.03766 -0.03703 1.77009 A17 1.58019 0.00000 0.00000 -0.02476 -0.02460 1.55559 A18 1.77958 0.00001 0.00000 -0.00041 -0.00067 1.77891 A19 2.07551 0.00000 0.00000 0.01972 0.01865 2.09416 A20 2.08944 0.00000 0.00000 0.00409 0.00323 2.09267 A21 1.99686 0.00000 0.00000 0.00953 0.00907 2.00593 A22 2.13337 0.00003 0.00000 0.03167 0.03065 2.16402 A23 2.04460 -0.00002 0.00000 -0.00353 -0.00526 2.03935 A24 2.04452 -0.00001 0.00000 0.00306 0.00158 2.04610 A25 1.80691 -0.00001 0.00000 -0.01759 -0.01696 1.78995 A26 1.58003 -0.00001 0.00000 -0.01069 -0.01082 1.56921 A27 1.77961 0.00001 0.00000 -0.00234 -0.00243 1.77718 A28 2.07564 0.00001 0.00000 0.00780 0.00745 2.08309 A29 2.08948 0.00000 0.00000 0.00043 0.00009 2.08957 A30 1.99687 0.00000 0.00000 0.00818 0.00811 2.00498 A31 1.56157 0.00001 0.00000 0.01069 0.01082 1.57238 A32 1.56157 0.00001 0.00000 0.01069 0.01082 1.57238 A33 1.56140 0.00000 0.00000 0.02476 0.02460 1.58600 A34 1.56140 0.00000 0.00000 0.02476 0.02460 1.58600 D1 1.11921 0.00000 0.00000 0.04571 0.04573 1.16494 D2 -1.64440 -0.00002 0.00000 -0.04642 -0.04686 -1.69126 D3 3.08287 0.00000 0.00000 0.03037 0.03071 3.11358 D4 0.31926 -0.00001 0.00000 -0.06177 -0.06189 0.25738 D5 -0.59589 0.00001 0.00000 0.06632 0.06633 -0.52956 D6 2.92368 0.00000 0.00000 -0.02581 -0.02627 2.89742 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09407 0.00000 0.00000 -0.00245 -0.00245 -2.09652 D9 2.17997 0.00000 0.00000 -0.00805 -0.00799 2.17197 D10 -2.17997 0.00000 0.00000 0.00805 0.00799 -2.17197 D11 2.00915 0.00000 0.00000 0.00560 0.00554 2.01469 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09407 0.00000 0.00000 0.00245 0.00245 2.09652 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00915 0.00000 0.00000 -0.00560 -0.00554 -2.01469 D16 1.84666 -0.00002 0.00000 -0.02518 -0.02470 1.82196 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80477 -0.00001 0.00000 0.00663 0.00689 -1.79789 D19 -1.11932 0.00000 0.00000 -0.03575 -0.03594 -1.15526 D20 -3.08308 -0.00001 0.00000 -0.01024 -0.01050 -3.09358 D21 0.59606 0.00000 0.00000 -0.08111 -0.08173 0.51434 D22 1.64428 0.00002 0.00000 0.05773 0.05768 1.70196 D23 -0.31949 0.00001 0.00000 0.08324 0.08313 -0.23636 D24 -2.92353 0.00001 0.00000 0.01237 0.01190 -2.91163 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09401 0.00000 0.00000 0.00784 0.00834 2.10235 D27 -2.18001 0.00000 0.00000 0.01169 0.01187 -2.16813 D28 2.18001 0.00000 0.00000 -0.01169 -0.01187 2.16813 D29 -2.00917 0.00000 0.00000 -0.00385 -0.00353 -2.01270 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09401 0.00000 0.00000 -0.00784 -0.00834 -2.10235 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00917 0.00000 0.00000 0.00385 0.00353 2.01270 D34 -1.84698 0.00001 0.00000 0.05449 0.05454 -1.79243 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80482 0.00001 0.00000 -0.01094 -0.01138 1.79344 D37 1.11932 0.00000 0.00000 0.03575 0.03594 1.15526 D38 -1.64428 -0.00002 0.00000 -0.05773 -0.05768 -1.70196 D39 -0.59606 0.00000 0.00000 0.08111 0.08173 -0.51434 D40 2.92353 -0.00001 0.00000 -0.01237 -0.01190 2.91163 D41 3.08308 0.00001 0.00000 0.01024 0.01050 3.09358 D42 0.31949 -0.00001 0.00000 -0.08324 -0.08313 0.23636 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84698 -0.00001 0.00000 -0.05449 -0.05454 1.79243 D45 -1.80482 -0.00001 0.00000 0.01094 0.01138 -1.79344 D46 -1.11921 0.00000 0.00000 -0.04571 -0.04573 -1.16494 D47 0.59589 -0.00001 0.00000 -0.06632 -0.06633 0.52956 D48 -3.08287 0.00000 0.00000 -0.03037 -0.03071 -3.11358 D49 1.64440 0.00002 0.00000 0.04642 0.04686 1.69126 D50 -2.92368 0.00000 0.00000 0.02581 0.02627 -2.89742 D51 -0.31926 0.00001 0.00000 0.06177 0.06189 -0.25738 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84666 0.00002 0.00000 0.02518 0.02470 -1.82196 D54 1.80477 0.00001 0.00000 -0.00663 -0.00689 1.79789 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 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.109848 0.001800 NO RMS Displacement 0.028599 0.001200 NO Predicted change in Energy=-6.366327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178006 1.226177 -1.131566 2 6 0 0.405880 -0.000393 -1.434136 3 6 0 -0.178854 -1.223771 -1.160268 4 6 0 -0.178854 -1.223771 1.160268 5 6 0 0.405880 -0.000393 1.434136 6 6 0 -0.178006 1.226177 1.131566 7 1 0 0.355137 2.145930 -1.354140 8 1 0 1.474451 -0.003581 -1.656563 9 1 0 1.474451 -0.003581 1.656563 10 1 0 -1.260376 1.314513 1.129841 11 1 0 0.355137 2.145930 1.354140 12 1 0 -1.260376 1.314513 -1.129841 13 1 0 0.356273 -2.142146 -1.384728 14 1 0 -1.260565 -1.316688 -1.143762 15 1 0 -1.260565 -1.316688 1.143762 16 1 0 0.356273 -2.142146 1.384728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391742 0.000000 3 C 2.450116 1.383319 0.000000 4 C 3.354809 2.927370 2.320536 0.000000 5 C 2.903140 2.868271 2.927370 1.383319 0.000000 6 C 2.263131 2.903140 3.354809 2.450116 1.391742 7 H 1.086153 2.148413 3.417253 4.238193 3.519057 8 H 2.125686 1.091480 2.113904 3.486663 3.270210 9 H 3.466494 3.270210 3.486663 2.113904 1.091480 10 H 2.508642 3.328568 3.585691 2.759257 2.144290 11 H 2.703502 3.519057 4.238193 3.417253 2.148413 12 H 1.085969 2.144290 2.759257 3.585691 3.328568 13 H 3.419817 2.142897 1.086350 2.758039 3.540559 14 H 2.763737 2.143359 1.085820 2.547015 3.339944 15 H 3.579833 3.339944 2.547015 1.085820 2.143359 16 H 4.238253 3.540559 2.758039 1.086350 2.142897 6 7 8 9 10 6 C 0.000000 7 H 2.703502 0.000000 8 H 3.466494 2.442278 0.000000 9 H 2.125686 3.864919 3.313126 0.000000 10 H 1.085969 3.077548 4.120764 3.081247 0.000000 11 H 1.086153 2.708281 3.864919 2.442278 1.830695 12 H 2.508642 1.830695 3.081247 4.120764 2.259683 13 H 4.238253 4.288186 2.428513 3.882426 4.570022 14 H 3.579833 3.826810 3.076934 4.128726 3.477426 15 H 2.763737 4.565056 4.128726 3.076934 2.631238 16 H 3.419817 5.088123 3.882426 2.428513 3.824528 11 12 13 14 15 11 H 0.000000 12 H 3.077548 0.000000 13 H 5.088123 3.824528 0.000000 14 H 4.565056 2.631238 1.831287 0.000000 15 H 3.826810 3.477426 3.112685 2.287523 0.000000 16 H 4.288186 4.570022 2.769456 3.112685 1.831287 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 0.367726 -1.182483 1.131566 2 6 0 0.367726 0.175971 1.434136 3 6 0 -0.686068 1.029251 1.160268 4 6 0 -0.686068 1.029251 -1.160268 5 6 0 0.367726 0.175971 -1.434136 6 6 0 0.367726 -1.182483 -1.131566 7 1 0 1.244435 -1.783789 1.354140 8 1 0 1.331186 0.638139 1.656563 9 1 0 1.331186 0.638139 -1.656563 10 1 0 -0.571595 -1.727463 -1.129841 11 1 0 1.244435 -1.783789 -1.354140 12 1 0 -0.571595 -1.727463 1.129841 13 1 0 -0.597626 2.088473 1.384728 14 1 0 -1.702700 0.648209 1.143762 15 1 0 -1.702700 0.648209 -1.143762 16 1 0 -0.597626 2.088473 -1.384728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4210596 3.4267650 2.2142438 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 223.4544062203 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= 2.08D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\BOATREAL BBB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975401 0.000000 0.000000 -0.220436 Ang= -25.47 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) = -234.542486514 A.U. after 13 cycles NFock= 13 Conv=0.19D-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 -0.001109112 0.001354823 0.006040271 2 6 0.002992991 -0.001027967 -0.005362199 3 6 -0.001121692 -0.001273906 0.000043205 4 6 -0.001121692 -0.001273906 -0.000043205 5 6 0.002992991 -0.001027967 0.005362199 6 6 -0.001109112 0.001354823 -0.006040271 7 1 -0.000140579 0.000299068 -0.000054826 8 1 0.000284548 0.000540837 0.001960994 9 1 0.000284548 0.000540837 -0.001960994 10 1 -0.000373877 0.000034160 -0.000060941 11 1 -0.000140579 0.000299068 0.000054826 12 1 -0.000373877 0.000034160 0.000060941 13 1 -0.000075764 -0.000228869 0.000406617 14 1 -0.000456516 0.000301855 0.001417783 15 1 -0.000456516 0.000301855 -0.001417783 16 1 -0.000075764 -0.000228869 -0.000406617 ------------------------------------------------------------------- Cartesian Forces: Max 0.006040271 RMS 0.001917141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002835938 RMS 0.000738987 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04246 0.00197 0.00563 0.00664 0.01034 Eigenvalues --- 0.01241 0.01345 0.01692 0.02300 0.02572 Eigenvalues --- 0.02586 0.02810 0.02824 0.02975 0.03103 Eigenvalues --- 0.04169 0.04581 0.05257 0.05304 0.05356 Eigenvalues --- 0.05924 0.06049 0.06637 0.06813 0.09785 Eigenvalues --- 0.12243 0.12319 0.17668 0.32734 0.33741 Eigenvalues --- 0.37597 0.37737 0.38502 0.38618 0.38735 Eigenvalues --- 0.38800 0.38820 0.38868 0.40192 0.42247 Eigenvalues --- 0.46026 0.54826 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D44 D34 1 0.53741 -0.46593 0.22966 0.14885 -0.14885 D16 D53 D41 D20 D24 1 -0.14588 0.14588 0.12858 -0.12858 0.11888 RFO step: Lambda0=2.316540240D-04 Lambda=-1.23770680D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02508604 RMS(Int)= 0.00063474 Iteration 2 RMS(Cart)= 0.00053364 RMS(Int)= 0.00034223 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00034223 ClnCor: largest displacement from symmetrization is 5.18D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63001 0.00265 0.00000 0.00210 0.00210 2.63211 R2 4.27670 -0.00284 0.00000 -0.08509 -0.08489 4.19181 R3 2.05253 0.00020 0.00000 0.00133 0.00133 2.05387 R4 2.05218 0.00037 0.00000 0.00147 0.00147 2.05366 R5 2.61409 0.00199 0.00000 0.01748 0.01748 2.63157 R6 2.06260 -0.00012 0.00000 -0.00074 -0.00074 2.06185 R7 4.38518 -0.00006 0.00000 -0.18780 -0.18809 4.19709 R8 2.05290 0.00007 0.00000 0.00099 0.00099 2.05390 R9 2.05190 0.00044 0.00000 0.00178 0.00178 2.05368 R10 2.61409 0.00199 0.00000 0.01748 0.01748 2.63157 R11 2.05190 0.00044 0.00000 0.00178 0.00178 2.05368 R12 2.05290 0.00007 0.00000 0.00099 0.00099 2.05390 R13 2.63001 0.00265 0.00000 0.00210 0.00210 2.63211 R14 2.06260 -0.00012 0.00000 -0.00074 -0.00074 2.06185 R15 2.05218 0.00037 0.00000 0.00147 0.00147 2.05366 R16 2.05253 0.00020 0.00000 0.00133 0.00133 2.05387 R17 4.27018 -0.00099 0.00000 -0.04950 -0.04971 4.22047 R18 4.32279 -0.00063 0.00000 -0.10016 -0.09985 4.22294 A1 1.78995 0.00067 0.00000 0.01220 0.01267 1.80262 A2 2.08957 0.00002 0.00000 0.00120 0.00101 2.09059 A3 2.08309 -0.00028 0.00000 -0.00561 -0.00583 2.07726 A4 1.77718 -0.00051 0.00000 0.00021 0.00015 1.77733 A5 1.56921 0.00045 0.00000 0.00867 0.00857 1.57778 A6 2.00498 -0.00005 0.00000 -0.00622 -0.00623 1.99875 A7 2.16402 -0.00210 0.00000 -0.02686 -0.02753 2.13649 A8 2.04610 0.00039 0.00000 0.00019 -0.00083 2.04527 A9 2.03935 0.00149 0.00000 0.00720 0.00591 2.04525 A10 1.77009 0.00020 0.00000 0.03110 0.03155 1.80164 A11 2.09267 0.00023 0.00000 -0.00140 -0.00200 2.09067 A12 2.09416 -0.00017 0.00000 -0.01586 -0.01661 2.07755 A13 1.77891 -0.00044 0.00000 -0.00044 -0.00066 1.77826 A14 1.55559 -0.00014 0.00000 0.02137 0.02150 1.57709 A15 2.00593 0.00010 0.00000 -0.00684 -0.00716 1.99876 A16 1.77009 0.00020 0.00000 0.03110 0.03155 1.80164 A17 1.55559 -0.00014 0.00000 0.02137 0.02150 1.57709 A18 1.77891 -0.00044 0.00000 -0.00044 -0.00066 1.77826 A19 2.09416 -0.00017 0.00000 -0.01586 -0.01661 2.07755 A20 2.09267 0.00023 0.00000 -0.00140 -0.00200 2.09067 A21 2.00593 0.00010 0.00000 -0.00684 -0.00716 1.99876 A22 2.16402 -0.00210 0.00000 -0.02686 -0.02753 2.13649 A23 2.03935 0.00149 0.00000 0.00720 0.00591 2.04525 A24 2.04610 0.00039 0.00000 0.00019 -0.00083 2.04527 A25 1.78995 0.00067 0.00000 0.01220 0.01267 1.80262 A26 1.56921 0.00045 0.00000 0.00867 0.00857 1.57778 A27 1.77718 -0.00051 0.00000 0.00021 0.00015 1.77733 A28 2.08309 -0.00028 0.00000 -0.00561 -0.00583 2.07726 A29 2.08957 0.00002 0.00000 0.00120 0.00101 2.09059 A30 2.00498 -0.00005 0.00000 -0.00622 -0.00623 1.99875 A31 1.57238 -0.00045 0.00000 -0.00867 -0.00857 1.56382 A32 1.57238 -0.00045 0.00000 -0.00867 -0.00857 1.56382 A33 1.58600 0.00014 0.00000 -0.02137 -0.02150 1.56450 A34 1.58600 0.00014 0.00000 -0.02137 -0.02150 1.56450 D1 1.16494 0.00031 0.00000 -0.03683 -0.03681 1.12813 D2 -1.69126 0.00090 0.00000 0.04225 0.04188 -1.64938 D3 3.11358 0.00014 0.00000 -0.02743 -0.02716 3.08642 D4 0.25738 0.00074 0.00000 0.05165 0.05153 0.30891 D5 -0.52956 -0.00054 0.00000 -0.05270 -0.05271 -0.58227 D6 2.89742 0.00005 0.00000 0.02638 0.02598 2.92340 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09652 0.00008 0.00000 0.00201 0.00203 -2.09449 D9 2.17197 0.00008 0.00000 0.00637 0.00642 2.17839 D10 -2.17197 -0.00008 0.00000 -0.00637 -0.00642 -2.17839 D11 2.01469 0.00000 0.00000 -0.00436 -0.00439 2.01030 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09652 -0.00008 0.00000 -0.00201 -0.00203 2.09449 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01469 0.00000 0.00000 0.00436 0.00439 -2.01030 D16 1.82196 0.00099 0.00000 0.01834 0.01871 1.84068 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.79789 0.00036 0.00000 -0.00370 -0.00354 -1.80142 D19 -1.15526 -0.00005 0.00000 0.02779 0.02762 -1.12764 D20 -3.09358 0.00026 0.00000 0.00736 0.00715 -3.08643 D21 0.51434 -0.00014 0.00000 0.06761 0.06712 0.58146 D22 1.70196 -0.00080 0.00000 -0.05203 -0.05208 1.64987 D23 -0.23636 -0.00049 0.00000 -0.07246 -0.07255 -0.30891 D24 -2.91163 -0.00089 0.00000 -0.01221 -0.01258 -2.92421 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.10235 -0.00019 0.00000 -0.00830 -0.00789 2.09446 D27 -2.16813 -0.00015 0.00000 -0.01051 -0.01034 -2.17847 D28 2.16813 0.00015 0.00000 0.01051 0.01034 2.17847 D29 -2.01270 -0.00004 0.00000 0.00221 0.00245 -2.01026 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.10235 0.00019 0.00000 0.00830 0.00789 -2.09446 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01270 0.00004 0.00000 -0.00221 -0.00245 2.01026 D34 -1.79243 -0.00013 0.00000 -0.04683 -0.04676 -1.83919 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.79344 -0.00055 0.00000 0.00901 0.00868 1.80212 D37 1.15526 0.00005 0.00000 -0.02779 -0.02762 1.12764 D38 -1.70196 0.00080 0.00000 0.05203 0.05208 -1.64987 D39 -0.51434 0.00014 0.00000 -0.06761 -0.06712 -0.58146 D40 2.91163 0.00089 0.00000 0.01221 0.01258 2.92421 D41 3.09358 -0.00026 0.00000 -0.00736 -0.00715 3.08643 D42 0.23636 0.00049 0.00000 0.07246 0.07255 0.30891 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.79243 0.00013 0.00000 0.04683 0.04676 1.83919 D45 -1.79344 0.00055 0.00000 -0.00901 -0.00868 -1.80212 D46 -1.16494 -0.00031 0.00000 0.03683 0.03681 -1.12813 D47 0.52956 0.00054 0.00000 0.05270 0.05271 0.58227 D48 -3.11358 -0.00014 0.00000 0.02743 0.02716 -3.08642 D49 1.69126 -0.00090 0.00000 -0.04225 -0.04188 1.64938 D50 -2.89742 -0.00005 0.00000 -0.02638 -0.02598 -2.92340 D51 -0.25738 -0.00074 0.00000 -0.05165 -0.05153 -0.30891 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.82196 -0.00099 0.00000 -0.01834 -0.01871 -1.84068 D54 1.79789 -0.00036 0.00000 0.00370 0.00354 1.80142 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 0.002836 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.095163 0.001800 NO RMS Displacement 0.024964 0.001200 NO Predicted change in Energy=-5.702209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177086 1.220490 -1.109104 2 6 0 0.412830 -0.000013 -1.429118 3 6 0 -0.177141 -1.220532 -1.110502 4 6 0 -0.177141 -1.220532 1.110502 5 6 0 0.412830 -0.000013 1.429118 6 6 0 -0.177086 1.220490 1.109104 7 1 0 0.344971 2.147334 -1.331987 8 1 0 1.487477 0.000007 -1.617802 9 1 0 1.487477 0.000007 1.617802 10 1 0 -1.260876 1.300251 1.116688 11 1 0 0.344971 2.147334 1.331987 12 1 0 -1.260876 1.300251 -1.116688 13 1 0 0.344721 -2.147268 -1.334370 14 1 0 -1.260956 -1.300226 -1.117342 15 1 0 -1.260956 -1.300226 1.117342 16 1 0 0.344721 -2.147268 1.334370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392852 0.000000 3 C 2.441022 1.392569 0.000000 4 C 3.299278 2.878784 2.221003 0.000000 5 C 2.877533 2.858235 2.878784 1.392569 0.000000 6 C 2.218208 2.877533 3.299278 2.441022 1.392852 7 H 1.086859 2.150613 3.415286 4.192956 3.498486 8 H 2.125823 1.091086 2.125564 3.421157 3.230881 9 H 3.419996 3.230881 3.421157 2.125564 1.091086 10 H 2.476916 3.312568 3.534007 2.743878 2.142333 11 H 2.662802 3.498486 4.192956 3.415286 2.150613 12 H 1.086747 2.142333 2.743878 3.534007 3.312568 13 H 3.415380 2.150424 1.086875 2.666191 3.500315 14 H 2.743874 2.142269 1.086762 2.478768 3.313090 15 H 3.533531 3.313090 2.478768 1.086762 2.142269 16 H 4.193404 3.500315 2.666191 1.086875 2.150424 6 7 8 9 10 6 C 0.000000 7 H 2.662802 0.000000 8 H 3.419996 2.449086 0.000000 9 H 2.125823 3.823296 3.235605 0.000000 10 H 1.086747 3.048329 4.089196 3.081428 0.000000 11 H 1.086859 2.663975 3.823296 2.449086 1.828292 12 H 2.476916 1.828292 3.081428 4.089196 2.233377 13 H 4.193404 4.294603 2.448881 3.825180 4.524491 14 H 3.533531 3.809297 3.081388 4.089682 3.428319 15 H 2.743874 4.523702 4.089682 3.081388 2.600477 16 H 3.415380 5.055004 3.825180 2.448881 3.809293 11 12 13 14 15 11 H 0.000000 12 H 3.048329 0.000000 13 H 5.055004 3.809293 0.000000 14 H 4.523702 2.600477 1.828327 0.000000 15 H 3.809297 3.428319 3.050666 2.234683 0.000000 16 H 4.294603 4.524491 2.668739 3.050666 1.828327 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 -0.177416 -1.220496 1.109104 2 6 0 0.412528 -0.000007 1.429118 3 6 0 -0.177416 1.220526 1.110502 4 6 0 -0.177416 1.220526 -1.110502 5 6 0 0.412528 -0.000007 -1.429118 6 6 0 -0.177416 -1.220496 -1.109104 7 1 0 0.344621 -2.147352 1.331987 8 1 0 1.487175 -0.000050 1.617802 9 1 0 1.487175 -0.000050 -1.617802 10 1 0 -1.261208 -1.300233 -1.116688 11 1 0 0.344621 -2.147352 -1.331987 12 1 0 -1.261208 -1.300233 1.116688 13 1 0 0.344466 2.147250 1.334370 14 1 0 -1.261229 1.300244 1.117342 15 1 0 -1.261229 1.300244 -1.117342 16 1 0 0.344466 2.147250 -1.334370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4391921 3.5453777 2.2712252 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 224.8846329530 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: "\\ic.ac.uk\homes\jx1011\Desktop\BOATREAL BBB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975402 0.000000 0.000000 0.220434 Ang= 25.47 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) = -234.543081052 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 0.000066394 -0.000006962 0.000592894 2 6 -0.000137745 -0.000107610 -0.000491823 3 6 0.000089974 0.000100672 0.000259856 4 6 0.000089974 0.000100672 -0.000259856 5 6 -0.000137745 -0.000107610 0.000491823 6 6 0.000066394 -0.000006962 -0.000592894 7 1 -0.000017439 0.000016154 -0.000038239 8 1 0.000030148 0.000003049 0.000178229 9 1 0.000030148 0.000003049 -0.000178229 10 1 -0.000017999 0.000003008 -0.000046848 11 1 -0.000017439 0.000016154 0.000038239 12 1 -0.000017999 0.000003008 0.000046848 13 1 -0.000004514 -0.000014910 0.000031928 14 1 -0.000008818 0.000006598 0.000114608 15 1 -0.000008818 0.000006598 -0.000114608 16 1 -0.000004514 -0.000014910 -0.000031928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592894 RMS 0.000178645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273404 RMS 0.000048542 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03986 0.00197 0.00563 0.00601 0.01036 Eigenvalues --- 0.01241 0.01426 0.01615 0.02302 0.02573 Eigenvalues --- 0.02613 0.02811 0.02825 0.02986 0.03104 Eigenvalues --- 0.04172 0.04583 0.05258 0.05342 0.05375 Eigenvalues --- 0.05962 0.06099 0.06732 0.06817 0.09797 Eigenvalues --- 0.12319 0.12378 0.17689 0.32740 0.33749 Eigenvalues --- 0.37597 0.37722 0.38519 0.38608 0.38735 Eigenvalues --- 0.38801 0.38820 0.38873 0.40198 0.42249 Eigenvalues --- 0.46035 0.54723 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D16 D53 1 0.53838 -0.47397 0.23231 -0.14790 0.14790 D44 D34 D41 D20 D42 1 0.14281 -0.14281 0.12673 -0.12673 0.11056 RFO step: Lambda0=7.779873450D-07 Lambda=-2.69323997D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393175 RMS(Int)= 0.00001462 Iteration 2 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000844 ClnCor: largest displacement from symmetrization is 2.95D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63211 0.00004 0.00000 0.00042 0.00042 2.63253 R2 4.19181 -0.00027 0.00000 -0.02219 -0.02219 4.16962 R3 2.05387 0.00001 0.00000 0.00026 0.00026 2.05413 R4 2.05366 0.00002 0.00000 0.00020 0.00020 2.05386 R5 2.63157 -0.00009 0.00000 0.00153 0.00153 2.63310 R6 2.06185 0.00000 0.00000 0.00006 0.00006 2.06192 R7 4.19709 -0.00016 0.00000 -0.03284 -0.03285 4.16424 R8 2.05390 0.00000 0.00000 0.00021 0.00021 2.05411 R9 2.05368 0.00001 0.00000 0.00017 0.00017 2.05385 R10 2.63157 -0.00009 0.00000 0.00153 0.00153 2.63310 R11 2.05368 0.00001 0.00000 0.00017 0.00017 2.05385 R12 2.05390 0.00000 0.00000 0.00021 0.00021 2.05411 R13 2.63211 0.00004 0.00000 0.00042 0.00042 2.63253 R14 2.06185 0.00000 0.00000 0.00006 0.00006 2.06192 R15 2.05366 0.00002 0.00000 0.00020 0.00020 2.05386 R16 2.05387 0.00001 0.00000 0.00026 0.00026 2.05413 R17 4.22047 -0.00013 0.00000 -0.01520 -0.01519 4.20528 R18 4.22294 -0.00013 0.00000 -0.02066 -0.02066 4.20228 A1 1.80262 0.00003 0.00000 0.00371 0.00371 1.80634 A2 2.09059 0.00000 0.00000 -0.00100 -0.00101 2.08957 A3 2.07726 -0.00002 0.00000 -0.00125 -0.00126 2.07600 A4 1.77733 -0.00001 0.00000 0.00216 0.00216 1.77950 A5 1.57778 0.00003 0.00000 0.00170 0.00170 1.57948 A6 1.99875 -0.00001 0.00000 -0.00168 -0.00169 1.99706 A7 2.13649 -0.00005 0.00000 -0.00272 -0.00274 2.13375 A8 2.04527 0.00001 0.00000 -0.00068 -0.00071 2.04456 A9 2.04525 0.00001 0.00000 -0.00055 -0.00058 2.04467 A10 1.80164 0.00002 0.00000 0.00569 0.00570 1.80733 A11 2.09067 0.00001 0.00000 -0.00123 -0.00125 2.08942 A12 2.07755 -0.00001 0.00000 -0.00204 -0.00207 2.07548 A13 1.77826 -0.00003 0.00000 0.00112 0.00112 1.77937 A14 1.57709 0.00001 0.00000 0.00296 0.00297 1.58006 A15 1.99876 0.00000 0.00000 -0.00179 -0.00180 1.99696 A16 1.80164 0.00002 0.00000 0.00569 0.00570 1.80733 A17 1.57709 0.00001 0.00000 0.00296 0.00297 1.58006 A18 1.77826 -0.00003 0.00000 0.00112 0.00112 1.77937 A19 2.07755 -0.00001 0.00000 -0.00204 -0.00207 2.07548 A20 2.09067 0.00001 0.00000 -0.00123 -0.00125 2.08942 A21 1.99876 0.00000 0.00000 -0.00179 -0.00180 1.99696 A22 2.13649 -0.00005 0.00000 -0.00272 -0.00274 2.13375 A23 2.04525 0.00001 0.00000 -0.00055 -0.00058 2.04467 A24 2.04527 0.00001 0.00000 -0.00068 -0.00071 2.04456 A25 1.80262 0.00003 0.00000 0.00371 0.00371 1.80634 A26 1.57778 0.00003 0.00000 0.00170 0.00170 1.57948 A27 1.77733 -0.00001 0.00000 0.00216 0.00216 1.77950 A28 2.07726 -0.00002 0.00000 -0.00125 -0.00126 2.07600 A29 2.09059 0.00000 0.00000 -0.00100 -0.00101 2.08957 A30 1.99875 -0.00001 0.00000 -0.00168 -0.00169 1.99706 A31 1.56382 -0.00003 0.00000 -0.00170 -0.00170 1.56212 A32 1.56382 -0.00003 0.00000 -0.00170 -0.00170 1.56212 A33 1.56450 -0.00001 0.00000 -0.00296 -0.00297 1.56154 A34 1.56450 -0.00001 0.00000 -0.00296 -0.00297 1.56154 D1 1.12813 -0.00003 0.00000 -0.00895 -0.00895 1.11918 D2 -1.64938 0.00007 0.00000 0.00347 0.00347 -1.64592 D3 3.08642 -0.00001 0.00000 -0.00408 -0.00408 3.08234 D4 0.30891 0.00008 0.00000 0.00834 0.00834 0.31725 D5 -0.58227 -0.00008 0.00000 -0.01278 -0.01277 -0.59505 D6 2.92340 0.00002 0.00000 -0.00035 -0.00035 2.92305 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09449 0.00001 0.00000 0.00029 0.00029 -2.09420 D9 2.17839 0.00001 0.00000 0.00138 0.00139 2.17978 D10 -2.17839 -0.00001 0.00000 -0.00138 -0.00139 -2.17978 D11 2.01030 0.00000 0.00000 -0.00109 -0.00110 2.00921 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09449 -0.00001 0.00000 -0.00029 -0.00029 2.09420 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01030 0.00000 0.00000 0.00109 0.00110 -2.00921 D16 1.84068 0.00006 0.00000 0.00506 0.00507 1.84574 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80142 -0.00001 0.00000 -0.00300 -0.00299 -1.80442 D19 -1.12764 0.00003 0.00000 0.00797 0.00797 -1.11967 D20 -3.08643 0.00005 0.00000 0.00310 0.00310 -3.08333 D21 0.58146 0.00005 0.00000 0.01422 0.01421 0.59566 D22 1.64987 -0.00007 0.00000 -0.00448 -0.00448 1.64540 D23 -0.30891 -0.00005 0.00000 -0.00935 -0.00934 -0.31825 D24 -2.92421 -0.00005 0.00000 0.00177 0.00176 -2.92245 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09446 -0.00001 0.00000 -0.00049 -0.00048 2.09397 D27 -2.17847 -0.00001 0.00000 -0.00151 -0.00151 -2.17999 D28 2.17847 0.00001 0.00000 0.00151 0.00151 2.17999 D29 -2.01026 0.00000 0.00000 0.00102 0.00103 -2.00923 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09446 0.00001 0.00000 0.00049 0.00048 -2.09397 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01026 0.00000 0.00000 -0.00102 -0.00103 2.00923 D34 -1.83919 -0.00003 0.00000 -0.00796 -0.00795 -1.84714 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80212 -0.00003 0.00000 0.00243 0.00242 1.80454 D37 1.12764 -0.00003 0.00000 -0.00797 -0.00797 1.11967 D38 -1.64987 0.00007 0.00000 0.00448 0.00448 -1.64540 D39 -0.58146 -0.00005 0.00000 -0.01422 -0.01421 -0.59566 D40 2.92421 0.00005 0.00000 -0.00177 -0.00176 2.92245 D41 3.08643 -0.00005 0.00000 -0.00310 -0.00310 3.08333 D42 0.30891 0.00005 0.00000 0.00935 0.00934 0.31825 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.83919 0.00003 0.00000 0.00796 0.00795 1.84714 D45 -1.80212 0.00003 0.00000 -0.00243 -0.00242 -1.80454 D46 -1.12813 0.00003 0.00000 0.00895 0.00895 -1.11918 D47 0.58227 0.00008 0.00000 0.01278 0.01277 0.59505 D48 -3.08642 0.00001 0.00000 0.00408 0.00408 -3.08234 D49 1.64938 -0.00007 0.00000 -0.00347 -0.00347 1.64592 D50 -2.92340 -0.00002 0.00000 0.00035 0.00035 -2.92305 D51 -0.30891 -0.00008 0.00000 -0.00834 -0.00834 -0.31725 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84068 -0.00006 0.00000 -0.00506 -0.00507 -1.84574 D54 1.80142 0.00001 0.00000 0.00300 0.00299 1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.016423 0.001800 NO RMS Displacement 0.003932 0.001200 NO Predicted change in Energy=-1.313307D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176615 1.220033 -1.103234 2 6 0 0.411967 -0.000024 -1.428332 3 6 0 -0.176605 -1.220053 -1.101811 4 6 0 -0.176605 -1.220053 1.101811 5 6 0 0.411967 -0.000024 1.428332 6 6 0 -0.176615 1.220033 1.103234 7 1 0 0.344675 2.146910 -1.328447 8 1 0 1.486937 -0.000002 -1.615361 9 1 0 1.486937 -0.000002 1.615361 10 1 0 -1.260461 1.300293 1.112668 11 1 0 0.344675 2.146910 1.328447 12 1 0 -1.260461 1.300293 -1.112668 13 1 0 0.344501 -2.147051 -1.326892 14 1 0 -1.260460 -1.300065 -1.111876 15 1 0 -1.260460 -1.300065 1.111876 16 1 0 0.344501 -2.147051 1.326892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393074 0.000000 3 C 2.440086 1.393378 0.000000 4 C 3.288805 2.869932 2.203622 0.000000 5 C 2.871200 2.856664 2.869932 1.393378 0.000000 6 C 2.206467 2.871200 3.288805 2.440086 1.393074 7 H 1.086999 2.150309 3.414606 4.185012 3.494808 8 H 2.125598 1.091120 2.125942 3.411586 3.227945 9 H 3.412719 3.227945 3.411586 2.125942 1.091120 10 H 2.468073 3.308250 3.525735 2.743539 2.141841 11 H 2.654038 3.494808 4.185012 3.414606 2.150309 12 H 1.086855 2.141841 2.743539 3.525735 3.308250 13 H 3.414504 2.150481 1.086986 2.651316 3.493643 14 H 2.743299 2.141790 1.086851 2.466080 3.307533 15 H 3.525950 3.307533 2.466080 1.086851 2.141790 16 H 4.185012 3.493643 2.651316 1.086986 2.150481 6 7 8 9 10 6 C 0.000000 7 H 2.654038 0.000000 8 H 3.412719 2.448738 0.000000 9 H 2.125598 3.818377 3.230721 0.000000 10 H 1.086855 3.041754 4.084251 3.080855 0.000000 11 H 1.086999 2.656894 3.818377 2.448738 1.827508 12 H 2.468073 1.827508 3.080855 4.084251 2.225336 13 H 4.185012 4.293961 2.449120 3.817307 4.517913 14 H 3.525950 3.808543 3.080885 4.083647 3.422055 15 H 2.743299 4.518105 4.083647 3.080885 2.600359 16 H 3.414504 5.048656 3.817307 2.449120 3.808671 11 12 13 14 15 11 H 0.000000 12 H 3.041754 0.000000 13 H 5.048656 3.808671 0.000000 14 H 4.518105 2.600359 1.827435 0.000000 15 H 3.808543 3.422055 3.039881 2.223752 0.000000 16 H 4.293961 4.517913 2.653785 3.039881 1.827435 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 -0.176944 -1.220041 1.103234 2 6 0 0.411633 0.000018 1.428332 3 6 0 -0.176944 1.220044 1.101811 4 6 0 -0.176944 1.220044 -1.101811 5 6 0 0.411633 0.000018 -1.428332 6 6 0 -0.176944 -1.220041 -1.103234 7 1 0 0.344351 -2.146916 1.328447 8 1 0 1.486604 0.000001 1.615361 9 1 0 1.486604 0.000001 -1.615361 10 1 0 -1.260789 -1.300306 -1.112668 11 1 0 0.344351 -2.146916 -1.328447 12 1 0 -1.260789 -1.300306 1.112668 13 1 0 0.344159 2.147045 1.326892 14 1 0 -1.260799 1.300052 1.111876 15 1 0 -1.260799 1.300052 -1.111876 16 1 0 0.344159 2.147045 -1.326892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429104 3.5698938 2.2815366 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 225.1841423725 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: "\\ic.ac.uk\homes\jx1011\Desktop\BOATREAL BBB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000009 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) = -234.543093123 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 0.000004757 0.000002162 -0.000188731 2 6 0.000040131 0.000123723 -0.000037727 3 6 -0.000047965 -0.000092748 0.000126026 4 6 -0.000047965 -0.000092748 -0.000126026 5 6 0.000040131 0.000123723 0.000037727 6 6 0.000004757 0.000002162 0.000188731 7 1 -0.000007305 -0.000005723 -0.000002423 8 1 0.000007767 -0.000009234 0.000018570 9 1 0.000007767 -0.000009234 -0.000018570 10 1 0.000008409 -0.000005513 -0.000021552 11 1 -0.000007305 -0.000005723 0.000002423 12 1 0.000008409 -0.000005513 0.000021552 13 1 -0.000009011 0.000000135 -0.000034585 14 1 0.000003217 -0.000012802 -0.000051813 15 1 0.000003217 -0.000012802 0.000051813 16 1 -0.000009011 0.000000135 0.000034585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188731 RMS 0.000059881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125095 RMS 0.000022868 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03230 0.00197 0.00563 0.00625 0.00709 Eigenvalues --- 0.01241 0.01434 0.01727 0.02302 0.02524 Eigenvalues --- 0.02573 0.02811 0.02825 0.02940 0.03104 Eigenvalues --- 0.04172 0.04583 0.05258 0.05289 0.05354 Eigenvalues --- 0.05908 0.06038 0.06621 0.06817 0.09798 Eigenvalues --- 0.12324 0.12378 0.17665 0.32740 0.33750 Eigenvalues --- 0.37597 0.37709 0.38519 0.38603 0.38735 Eigenvalues --- 0.38803 0.38820 0.38869 0.40214 0.42249 Eigenvalues --- 0.46036 0.54569 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D44 D34 1 0.51611 -0.50905 0.17816 0.15629 -0.15629 D16 D53 D21 D39 D23 1 -0.14854 0.14854 0.11635 -0.11635 -0.11100 RFO step: Lambda0=6.726039836D-07 Lambda=-5.84603053D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068164 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.20D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 -0.00002 0.00000 0.00029 0.00029 2.63282 R2 4.16962 0.00012 0.00000 0.00062 0.00062 4.17024 R3 2.05413 -0.00001 0.00000 -0.00003 -0.00003 2.05410 R4 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63310 0.00013 0.00000 -0.00027 -0.00027 2.63283 R6 2.06192 0.00000 0.00000 0.00001 0.00001 2.06193 R7 4.16424 -0.00002 0.00000 0.00599 0.00599 4.17023 R8 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R9 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05384 R10 2.63310 0.00013 0.00000 -0.00027 -0.00027 2.63283 R11 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05384 R12 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R13 2.63253 -0.00002 0.00000 0.00029 0.00029 2.63282 R14 2.06192 0.00000 0.00000 0.00001 0.00001 2.06193 R15 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05413 -0.00001 0.00000 -0.00003 -0.00003 2.05410 R17 4.20528 0.00003 0.00000 0.00132 0.00131 4.20659 R18 4.20228 0.00002 0.00000 0.00431 0.00431 4.20659 A1 1.80634 -0.00001 0.00000 -0.00002 -0.00002 1.80632 A2 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A3 2.07600 0.00001 0.00000 -0.00011 -0.00011 2.07589 A4 1.77950 0.00001 0.00000 -0.00007 -0.00007 1.77942 A5 1.57948 -0.00002 0.00000 0.00017 0.00017 1.57965 A6 1.99706 0.00000 0.00000 0.00005 0.00005 1.99712 A7 2.13375 0.00001 0.00000 0.00025 0.00025 2.13400 A8 2.04456 0.00000 0.00000 0.00004 0.00004 2.04459 A9 2.04467 -0.00001 0.00000 -0.00006 -0.00006 2.04461 A10 1.80733 0.00001 0.00000 -0.00101 -0.00101 1.80632 A11 2.08942 -0.00001 0.00000 0.00017 0.00017 2.08959 A12 2.07548 0.00000 0.00000 0.00039 0.00039 2.07588 A13 1.77937 0.00001 0.00000 0.00007 0.00007 1.77945 A14 1.58006 0.00001 0.00000 -0.00041 -0.00041 1.57965 A15 1.99696 -0.00001 0.00000 0.00016 0.00016 1.99712 A16 1.80733 0.00001 0.00000 -0.00101 -0.00101 1.80632 A17 1.58006 0.00001 0.00000 -0.00041 -0.00041 1.57965 A18 1.77937 0.00001 0.00000 0.00007 0.00007 1.77945 A19 2.07548 0.00000 0.00000 0.00039 0.00039 2.07588 A20 2.08942 -0.00001 0.00000 0.00017 0.00017 2.08959 A21 1.99696 -0.00001 0.00000 0.00016 0.00016 1.99712 A22 2.13375 0.00001 0.00000 0.00025 0.00025 2.13400 A23 2.04467 -0.00001 0.00000 -0.00006 -0.00006 2.04461 A24 2.04456 0.00000 0.00000 0.00004 0.00004 2.04459 A25 1.80634 -0.00001 0.00000 -0.00002 -0.00002 1.80632 A26 1.57948 -0.00002 0.00000 0.00017 0.00017 1.57965 A27 1.77950 0.00001 0.00000 -0.00007 -0.00007 1.77942 A28 2.07600 0.00001 0.00000 -0.00011 -0.00011 2.07589 A29 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A30 1.99706 0.00000 0.00000 0.00005 0.00005 1.99712 A31 1.56212 0.00002 0.00000 -0.00017 -0.00017 1.56195 A32 1.56212 0.00002 0.00000 -0.00017 -0.00017 1.56195 A33 1.56154 -0.00001 0.00000 0.00041 0.00041 1.56195 A34 1.56154 -0.00001 0.00000 0.00041 0.00041 1.56195 D1 1.11918 -0.00001 0.00000 0.00120 0.00120 1.12038 D2 -1.64592 0.00000 0.00000 0.00055 0.00055 -1.64537 D3 3.08234 0.00000 0.00000 0.00110 0.00110 3.08344 D4 0.31725 0.00000 0.00000 0.00045 0.00045 0.31770 D5 -0.59505 0.00002 0.00000 0.00104 0.00104 -0.59400 D6 2.92305 0.00003 0.00000 0.00039 0.00039 2.92344 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09420 0.00000 0.00000 0.00007 0.00007 -2.09413 D9 2.17978 0.00000 0.00000 -0.00002 -0.00002 2.17976 D10 -2.17978 0.00000 0.00000 0.00002 0.00002 -2.17976 D11 2.00921 0.00000 0.00000 0.00009 0.00009 2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09420 0.00000 0.00000 -0.00007 -0.00007 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00921 0.00000 0.00000 -0.00009 -0.00009 -2.00929 D16 1.84574 -0.00002 0.00000 0.00006 0.00006 1.84580 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80442 0.00000 0.00000 0.00000 0.00000 -1.80442 D19 -1.11967 0.00000 0.00000 -0.00070 -0.00070 -1.12038 D20 -3.08333 -0.00002 0.00000 -0.00015 -0.00015 -3.08348 D21 0.59566 0.00001 0.00000 -0.00166 -0.00166 0.59400 D22 1.64540 0.00000 0.00000 -0.00003 -0.00003 1.64537 D23 -0.31825 -0.00002 0.00000 0.00052 0.00052 -0.31774 D24 -2.92245 0.00001 0.00000 -0.00099 -0.00099 -2.92344 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09397 0.00001 0.00000 0.00014 0.00014 2.09412 D27 -2.17999 0.00000 0.00000 0.00021 0.00021 -2.17977 D28 2.17999 0.00000 0.00000 -0.00021 -0.00021 2.17977 D29 -2.00923 0.00000 0.00000 -0.00007 -0.00007 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09397 -0.00001 0.00000 -0.00014 -0.00014 -2.09412 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00923 0.00000 0.00000 0.00007 0.00007 2.00930 D34 -1.84714 -0.00001 0.00000 0.00134 0.00134 -1.84580 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80454 0.00002 0.00000 -0.00009 -0.00009 1.80445 D37 1.11967 0.00000 0.00000 0.00070 0.00070 1.12038 D38 -1.64540 0.00000 0.00000 0.00003 0.00003 -1.64537 D39 -0.59566 -0.00001 0.00000 0.00166 0.00166 -0.59400 D40 2.92245 -0.00001 0.00000 0.00099 0.00099 2.92344 D41 3.08333 0.00002 0.00000 0.00015 0.00015 3.08348 D42 0.31825 0.00002 0.00000 -0.00052 -0.00052 0.31774 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84714 0.00001 0.00000 -0.00134 -0.00134 1.84580 D45 -1.80454 -0.00002 0.00000 0.00009 0.00009 -1.80445 D46 -1.11918 0.00001 0.00000 -0.00120 -0.00120 -1.12038 D47 0.59505 -0.00002 0.00000 -0.00104 -0.00104 0.59400 D48 -3.08234 0.00000 0.00000 -0.00110 -0.00110 -3.08344 D49 1.64592 0.00000 0.00000 -0.00055 -0.00055 1.64537 D50 -2.92305 -0.00003 0.00000 -0.00039 -0.00039 -2.92344 D51 -0.31725 0.00000 0.00000 -0.00045 -0.00045 -0.31770 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84574 0.00002 0.00000 -0.00006 -0.00006 -1.84580 D54 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003138 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy= 4.400754D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176636 1.220138 -1.103399 2 6 0 0.412116 -0.000010 -1.428513 3 6 0 -0.176713 -1.220125 -1.103396 4 6 0 -0.176713 -1.220125 1.103396 5 6 0 0.412116 -0.000010 1.428513 6 6 0 -0.176636 1.220138 1.103399 7 1 0 0.344595 2.147048 -1.328530 8 1 0 1.487180 -0.000035 -1.615028 9 1 0 1.487180 -0.000035 1.615028 10 1 0 -1.260483 1.300232 1.113016 11 1 0 0.344595 2.147048 1.328530 12 1 0 -1.260483 1.300232 -1.113016 13 1 0 0.344447 -2.147068 -1.328553 14 1 0 -1.260566 -1.300138 -1.113015 15 1 0 -1.260566 -1.300138 1.113015 16 1 0 0.344447 -2.147068 1.328553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393230 0.000000 3 C 2.440264 1.393234 0.000000 4 C 3.290111 2.871579 2.206791 0.000000 5 C 2.871580 2.857027 2.871579 1.393234 0.000000 6 C 2.206798 2.871580 3.290111 2.440264 1.393230 7 H 1.086981 2.150445 3.414719 4.186153 3.495097 8 H 2.125763 1.091124 2.125777 3.412768 3.227833 9 H 3.412763 3.227833 3.412768 2.125777 1.091124 10 H 2.468529 3.308714 3.526930 2.743511 2.141904 11 H 2.654265 3.495097 4.186153 3.414719 2.150445 12 H 1.086845 2.141904 2.743511 3.526930 3.308714 13 H 3.414718 2.150449 1.086981 2.654280 3.495119 14 H 2.743499 2.141900 1.086845 2.468525 3.308710 15 H 3.526923 3.308710 2.468525 1.086845 2.141900 16 H 4.186167 3.495119 2.654280 1.086981 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654265 0.000000 8 H 3.412763 2.448989 0.000000 9 H 2.125763 3.818376 3.230055 0.000000 10 H 1.086845 3.042124 4.084430 3.080967 0.000000 11 H 1.086981 2.657060 3.818376 2.448989 1.827516 12 H 2.468529 1.827516 3.080967 4.084430 2.226032 13 H 4.186167 4.294116 2.449012 3.818411 4.518953 14 H 3.526923 3.808684 3.080973 4.084433 3.423030 15 H 2.743499 4.518935 4.084433 3.080973 2.600370 16 H 3.414718 5.049706 3.818411 2.449012 3.808692 11 12 13 14 15 11 H 0.000000 12 H 3.042124 0.000000 13 H 5.049706 3.808692 0.000000 14 H 4.518935 2.600370 1.827516 0.000000 15 H 3.808684 3.423030 3.042140 2.226030 0.000000 16 H 4.294116 4.518953 2.657106 3.042140 1.827516 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 -0.177012 -1.220130 1.103399 2 6 0 0.411778 -0.000001 1.428513 3 6 0 -0.177012 1.220133 1.103396 4 6 0 -0.177012 1.220133 -1.103396 5 6 0 0.411778 -0.000001 -1.428513 6 6 0 -0.177012 -1.220130 -1.103399 7 1 0 0.344189 -2.147056 1.328530 8 1 0 1.486842 -0.000010 1.615028 9 1 0 1.486842 -0.000010 -1.615028 10 1 0 -1.260862 -1.300190 -1.113016 11 1 0 0.344189 -2.147056 -1.328530 12 1 0 -1.260862 -1.300190 1.113016 13 1 0 0.344177 2.147060 1.328553 14 1 0 -1.260863 1.300180 1.113015 15 1 0 -1.260863 1.300180 -1.113015 16 1 0 0.344177 2.147060 -1.328553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422165 3.5667485 2.2801911 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 225.1421118914 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: "\\ic.ac.uk\homes\jx1011\Desktop\BOATREAL BBB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 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) = -234.543093073 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 0.000001711 -0.000002007 -0.000002178 2 6 -0.000005656 -0.000000553 0.000002788 3 6 0.000001884 0.000004200 -0.000001787 4 6 0.000001884 0.000004200 0.000001787 5 6 -0.000005656 -0.000000553 -0.000002788 6 6 0.000001711 -0.000002007 0.000002178 7 1 -0.000000035 -0.000001062 0.000000194 8 1 -0.000000549 -0.000001009 0.000001185 9 1 -0.000000549 -0.000001009 -0.000001185 10 1 0.000000988 -0.000000720 -0.000001386 11 1 -0.000000035 -0.000001062 -0.000000194 12 1 0.000000988 -0.000000720 0.000001386 13 1 0.000000342 0.000000982 0.000001252 14 1 0.000001316 0.000000169 0.000001208 15 1 0.000001316 0.000000169 -0.000001208 16 1 0.000000342 0.000000982 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005656 RMS 0.000001929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006698 RMS 0.000001274 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03379 0.00197 0.00563 0.00634 0.00784 Eigenvalues --- 0.01241 0.01471 0.01681 0.02302 0.02470 Eigenvalues --- 0.02573 0.02811 0.02825 0.02913 0.03104 Eigenvalues --- 0.04172 0.04583 0.05258 0.05288 0.05354 Eigenvalues --- 0.05877 0.06027 0.06620 0.06817 0.09798 Eigenvalues --- 0.12322 0.12378 0.17549 0.32740 0.33749 Eigenvalues --- 0.37597 0.37684 0.38511 0.38572 0.38735 Eigenvalues --- 0.38805 0.38820 0.38870 0.40230 0.42249 Eigenvalues --- 0.46036 0.54289 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D44 D34 1 0.53054 -0.49222 0.18653 0.15317 -0.15317 D16 D53 D24 D40 D21 1 -0.15096 0.15096 0.11409 -0.11409 0.11365 RFO step: Lambda0=1.556773807D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.43D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63282 R2 4.17024 0.00000 0.00000 -0.00002 -0.00002 4.17023 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.63283 -0.00001 0.00000 -0.00001 -0.00001 2.63282 R6 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.17023 0.00000 0.00000 -0.00002 -0.00002 4.17021 R8 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R10 2.63283 -0.00001 0.00000 -0.00001 -0.00001 2.63282 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R12 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63282 R14 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R16 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R17 4.20659 0.00000 0.00000 -0.00005 -0.00005 4.20655 R18 4.20659 0.00000 0.00000 -0.00009 -0.00009 4.20650 A1 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A2 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57964 A6 1.99712 0.00000 0.00000 0.00001 0.00001 1.99712 A7 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A8 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A9 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04460 A10 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A11 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07588 A13 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77943 A14 1.57965 0.00000 0.00000 -0.00002 -0.00002 1.57963 A15 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A17 1.57965 0.00000 0.00000 -0.00002 -0.00002 1.57963 A18 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77943 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07588 A20 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A21 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A23 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04460 A24 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A25 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A26 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57964 A27 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A30 1.99712 0.00000 0.00000 0.00001 0.00001 1.99712 A31 1.56195 0.00000 0.00000 0.00001 0.00001 1.56195 A32 1.56195 0.00000 0.00000 0.00001 0.00001 1.56195 A33 1.56195 0.00000 0.00000 0.00002 0.00002 1.56196 A34 1.56195 0.00000 0.00000 0.00002 0.00002 1.56196 D1 1.12038 0.00000 0.00000 0.00000 0.00000 1.12037 D2 -1.64537 0.00000 0.00000 0.00001 0.00001 -1.64536 D3 3.08344 0.00000 0.00000 -0.00001 -0.00001 3.08344 D4 0.31770 0.00000 0.00000 0.00000 0.00000 0.31770 D5 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59400 D6 2.92344 0.00000 0.00000 0.00002 0.00002 2.92346 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 1.84580 0.00000 0.00000 -0.00001 -0.00001 1.84580 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80442 0.00000 0.00000 0.00001 0.00001 -1.80441 D19 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D20 -3.08348 0.00000 0.00000 0.00003 0.00003 -3.08345 D21 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59399 D22 1.64537 0.00000 0.00000 -0.00001 -0.00001 1.64536 D23 -0.31774 0.00000 0.00000 0.00002 0.00002 -0.31772 D24 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09412 0.00000 0.00000 0.00001 0.00001 2.09412 D27 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D28 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D29 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09412 0.00000 0.00000 -0.00001 -0.00001 -2.09412 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D34 -1.84580 0.00000 0.00000 0.00001 0.00001 -1.84580 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 D37 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D38 -1.64537 0.00000 0.00000 0.00001 0.00001 -1.64536 D39 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59399 D40 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D41 3.08348 0.00000 0.00000 -0.00003 -0.00003 3.08345 D42 0.31774 0.00000 0.00000 -0.00002 -0.00002 0.31772 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84580 0.00000 0.00000 -0.00001 -0.00001 1.84580 D45 -1.80445 0.00000 0.00000 0.00003 0.00003 -1.80442 D46 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12037 D47 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59400 D48 -3.08344 0.00000 0.00000 0.00001 0.00001 -3.08344 D49 1.64537 0.00000 0.00000 -0.00001 -0.00001 1.64536 D50 -2.92344 0.00000 0.00000 -0.00002 -0.00002 -2.92346 D51 -0.31770 0.00000 0.00000 0.00000 0.00000 -0.31770 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84580 0.00000 0.00000 0.00001 0.00001 -1.84580 D54 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80441 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 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-3.605982D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2068 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2068 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.226 -DE/DX = 0.0 ! ! R18 R(14,15) 2.226 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4946 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7248 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9397 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9534 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.507 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2692 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1466 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1475 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4947 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7248 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9389 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9548 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5071 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4264 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4947 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5071 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9548 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9389 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7248 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4264 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2692 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1475 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1466 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4946 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.507 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9534 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9397 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7248 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4264 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.493 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.493 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4929 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4929 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1929 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2727 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6684 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2028 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0339 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5006 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9848 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8911 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1241 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9848 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1241 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7567 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3857 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1929 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6703 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0338 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2725 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2049 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5009 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.984 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8918 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8918 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1242 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.984 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1242 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7568 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3873 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1929 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2725 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0338 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5009 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6703 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2049 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7568 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3873 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1929 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0339 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6684 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2727 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5006 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2028 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7567 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3857 -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 -0.176636 1.220138 -1.103399 2 6 0 0.412116 -0.000010 -1.428513 3 6 0 -0.176713 -1.220125 -1.103396 4 6 0 -0.176713 -1.220125 1.103396 5 6 0 0.412116 -0.000010 1.428513 6 6 0 -0.176636 1.220138 1.103399 7 1 0 0.344595 2.147048 -1.328530 8 1 0 1.487180 -0.000035 -1.615028 9 1 0 1.487180 -0.000035 1.615028 10 1 0 -1.260483 1.300232 1.113016 11 1 0 0.344595 2.147048 1.328530 12 1 0 -1.260483 1.300232 -1.113016 13 1 0 0.344447 -2.147068 -1.328553 14 1 0 -1.260566 -1.300138 -1.113015 15 1 0 -1.260566 -1.300138 1.113015 16 1 0 0.344447 -2.147068 1.328553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393230 0.000000 3 C 2.440264 1.393234 0.000000 4 C 3.290111 2.871579 2.206791 0.000000 5 C 2.871580 2.857027 2.871579 1.393234 0.000000 6 C 2.206798 2.871580 3.290111 2.440264 1.393230 7 H 1.086981 2.150445 3.414719 4.186153 3.495097 8 H 2.125763 1.091124 2.125777 3.412768 3.227833 9 H 3.412763 3.227833 3.412768 2.125777 1.091124 10 H 2.468529 3.308714 3.526930 2.743511 2.141904 11 H 2.654265 3.495097 4.186153 3.414719 2.150445 12 H 1.086845 2.141904 2.743511 3.526930 3.308714 13 H 3.414718 2.150449 1.086981 2.654280 3.495119 14 H 2.743499 2.141900 1.086845 2.468525 3.308710 15 H 3.526923 3.308710 2.468525 1.086845 2.141900 16 H 4.186167 3.495119 2.654280 1.086981 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654265 0.000000 8 H 3.412763 2.448989 0.000000 9 H 2.125763 3.818376 3.230055 0.000000 10 H 1.086845 3.042124 4.084430 3.080967 0.000000 11 H 1.086981 2.657060 3.818376 2.448989 1.827516 12 H 2.468529 1.827516 3.080967 4.084430 2.226032 13 H 4.186167 4.294116 2.449012 3.818411 4.518953 14 H 3.526923 3.808684 3.080973 4.084433 3.423030 15 H 2.743499 4.518935 4.084433 3.080973 2.600370 16 H 3.414718 5.049706 3.818411 2.449012 3.808692 11 12 13 14 15 11 H 0.000000 12 H 3.042124 0.000000 13 H 5.049706 3.808692 0.000000 14 H 4.518935 2.600370 1.827516 0.000000 15 H 3.808684 3.423030 3.042140 2.226030 0.000000 16 H 4.294116 4.518953 2.657106 3.042140 1.827516 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 -0.177012 -1.220130 1.103399 2 6 0 0.411778 -0.000001 1.428513 3 6 0 -0.177012 1.220133 1.103396 4 6 0 -0.177012 1.220133 -1.103396 5 6 0 0.411778 -0.000001 -1.428513 6 6 0 -0.177012 -1.220130 -1.103399 7 1 0 0.344189 -2.147056 1.328530 8 1 0 1.486842 -0.000010 1.615028 9 1 0 1.486842 -0.000010 -1.615028 10 1 0 -1.260862 -1.300190 -1.113016 11 1 0 0.344189 -2.147056 -1.328530 12 1 0 -1.260862 -1.300190 1.113016 13 1 0 0.344177 2.147060 1.328553 14 1 0 -1.260863 1.300180 1.113015 15 1 0 -1.260863 1.300180 -1.113015 16 1 0 0.344177 2.147060 -1.328553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422165 3.5667485 2.2801911 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79548 -0.75758 -0.68437 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47614 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37906 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33399 -0.22863 -0.21277 Alpha virt. eigenvalues -- 0.00178 0.00838 0.09663 0.11581 0.12930 Alpha virt. eigenvalues -- 0.13493 0.14031 0.17729 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19578 0.23225 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55113 0.55847 0.58265 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64808 0.67153 0.70482 0.72808 Alpha virt. eigenvalues -- 0.78202 0.79565 0.83968 0.85406 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88169 0.89974 0.91140 0.92632 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01387 1.09296 Alpha virt. eigenvalues -- 1.13654 1.21503 1.21867 1.27791 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53103 1.53244 1.60698 1.64509 Alpha virt. eigenvalues -- 1.73586 1.78199 1.81252 1.86671 1.89386 Alpha virt. eigenvalues -- 1.96340 2.01946 2.05460 2.05803 2.06400 Alpha virt. eigenvalues -- 2.07093 2.13694 2.17972 2.25902 2.25986 Alpha virt. eigenvalues -- 2.30128 2.31339 2.35458 2.50915 2.51910 Alpha virt. eigenvalues -- 2.56669 2.58138 2.76023 2.81149 2.85094 Alpha virt. eigenvalues -- 2.89333 4.11764 4.27092 4.29063 4.38717 Alpha virt. eigenvalues -- 4.42737 4.53557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092598 0.566545 -0.042818 -0.021187 -0.023304 0.107700 2 C 0.566545 4.723764 0.566540 -0.023304 -0.041553 -0.023304 3 C -0.042818 0.566540 5.092596 0.107707 -0.023304 -0.021187 4 C -0.021187 -0.023304 0.107707 5.092596 0.566540 -0.042818 5 C -0.023304 -0.041553 -0.023304 0.566540 4.723764 0.566545 6 C 0.107700 -0.023304 -0.021187 -0.042818 0.566545 5.092598 7 H 0.364836 -0.025870 0.005211 0.000207 0.000374 -0.007180 8 H -0.054237 0.377110 -0.054236 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054236 0.377110 -0.054237 10 H -0.013105 -0.001341 0.001182 -0.008937 -0.035404 0.370465 11 H -0.007180 0.000374 0.000207 0.005211 -0.025870 0.364836 12 H 0.370465 -0.035404 -0.008937 0.001182 -0.001341 -0.013105 13 H 0.005211 -0.025870 0.364836 -0.007180 0.000374 0.000207 14 H -0.008937 -0.035404 0.370465 -0.013105 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013105 0.370465 -0.035404 -0.008937 16 H 0.000207 0.000374 -0.007180 0.364836 -0.025870 0.005211 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013105 -0.007180 0.370465 2 C -0.025870 0.377110 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054236 0.000339 0.001182 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054236 -0.008937 0.005211 0.001182 5 C 0.000374 -0.001128 0.377110 -0.035404 -0.025870 -0.001341 6 C -0.007180 0.000339 -0.054237 0.370465 0.364836 -0.013105 7 H 0.567531 -0.007038 0.000054 0.000861 -0.001470 -0.041539 8 H -0.007038 0.617633 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617633 0.005751 -0.007038 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575627 -0.041539 -0.003858 11 H -0.001470 0.000054 -0.007038 -0.041539 0.567531 0.000861 12 H -0.041539 0.005751 -0.000051 -0.003858 0.000861 0.575627 13 H -0.000208 -0.007038 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007038 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008937 0.001182 0.000207 2 C -0.025870 -0.035404 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013105 -0.007180 4 C -0.007180 -0.013105 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035404 -0.025870 6 C 0.000207 0.001182 -0.008937 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007038 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007038 10 H -0.000008 -0.000173 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000173 -0.000008 13 H 0.567531 -0.041538 0.000861 -0.001470 14 H -0.041538 0.575628 -0.003858 0.000861 15 H 0.000861 -0.003858 0.575628 -0.041538 16 H -0.001470 0.000861 -0.041538 0.567531 Mulliken charges: 1 1 C -0.338315 2 C -0.020190 3 C -0.338315 4 C -0.338315 5 C -0.020190 6 C -0.338315 7 H 0.144295 8 H 0.117064 9 H 0.117064 10 H 0.145582 11 H 0.144295 12 H 0.145582 13 H 0.144295 14 H 0.145582 15 H 0.145582 16 H 0.144295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096875 3 C -0.048437 4 C -0.048437 5 C 0.096875 6 C -0.048437 Electronic spatial extent (au): = 605.5643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= 0.0000 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6114 YY= -35.5689 ZZ= -42.4834 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2765 YY= 2.3190 ZZ= -4.5955 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2141 YYY= -0.0001 ZZZ= 0.0000 XYY= 1.5454 XXY= -0.0001 XXZ= 0.0000 XZZ= 2.5303 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8290 YYYY= -319.1210 ZZZZ= -436.1739 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2660 XXZZ= -79.0205 YYZZ= -119.4807 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.251421118914D+02 E-N=-9.924316225305D+02 KE= 2.321693693290D+02 Symmetry A' KE= 1.160491761369D+02 Symmetry A" KE= 1.161201931920D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RB3LYP|6-31G(d)|C6H10|JX1011|02-Dec -2013|0||# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectiv ity||Title Card Required||0,1|C,-0.1766358947,1.2201381701,-1.10339896 15|C,0.4121155775,-0.0000100052,-1.4285133179|C,-0.1767129875,-1.22012 54279,-1.1033955703|C,-0.1767129875,-1.2201254279,1.1033955703|C,0.412 1155775,-0.0000100052,1.4285133179|C,-0.1766358947,1.2201381701,1.1033 989615|H,0.344594564,2.1470479516,-1.3285300257|H,1.4871802256,-0.0000 348301,-1.6150277327|H,1.4871802256,-0.0000348301,1.6150277327|H,-1.26 0482539,1.3002320261,1.1130160549|H,0.344594564,2.1470479516,1.3285300 257|H,-1.260482539,1.3002320261,-1.1130160549|H,0.3444469339,-2.147068 4641,-1.3285530044|H,-1.2605662461,-1.300137607,-1.1130149884|H,-1.260 5662461,-1.300137607,1.1130149884|H,0.3444469339,-2.1470684641,1.32855 30044||Version=EM64W-G09RevD.01|State=1-A'|HF=-234.5430931|RMSD=5.067e -009|RMSF=1.929e-006|Dipole=-0.024109,0.0000079,0.|Quadrupole=1.692499 ,1.7241309,-3.4166299,0.0000147,0.,0.|PG=CS [X(C6H10)]||@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 2 minutes 11.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 11:36:07 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\BOATREAL BBB.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1766358947,1.2201381701,-1.1033989615 C,0,0.4121155775,-0.0000100052,-1.4285133179 C,0,-0.1767129875,-1.2201254279,-1.1033955703 C,0,-0.1767129875,-1.2201254279,1.1033955703 C,0,0.4121155775,-0.0000100052,1.4285133179 C,0,-0.1766358947,1.2201381701,1.1033989615 H,0,0.344594564,2.1470479516,-1.3285300257 H,0,1.4871802256,-0.0000348301,-1.6150277327 H,0,1.4871802256,-0.0000348301,1.6150277327 H,0,-1.260482539,1.3002320261,1.1130160549 H,0,0.344594564,2.1470479516,1.3285300257 H,0,-1.260482539,1.3002320261,-1.1130160549 H,0,0.3444469339,-2.1470684641,-1.3285530044 H,0,-1.2605662461,-1.300137607,-1.1130149884 H,0,-1.2605662461,-1.300137607,1.1130149884 H,0,0.3444469339,-2.1470684641,1.3285530044 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2068 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2068 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.226 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.226 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4946 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7248 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9397 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9534 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.507 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4264 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2692 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1466 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1475 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4947 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7248 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9389 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9548 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5071 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4264 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4947 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5071 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9548 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9389 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7248 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4264 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2692 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1475 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1466 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4946 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.507 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9534 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9397 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7248 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4264 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 89.493 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 89.493 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4929 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.4929 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1929 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2727 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6684 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2028 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0339 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5006 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9848 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8911 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8911 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1241 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9848 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1241 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 105.7567 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -103.3857 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.1929 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.6703 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.0338 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 94.2725 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -18.2049 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.5009 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 119.984 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.8918 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.8918 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.1242 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -119.984 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.1242 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -105.7568 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 103.3873 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.1929 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -94.2725 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.0338 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.5009 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.6703 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 18.2049 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 105.7568 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -103.3873 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.1929 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.0339 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.6684 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 94.2727 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -167.5006 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -18.2028 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -105.7567 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 103.3857 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176636 1.220138 -1.103399 2 6 0 0.412116 -0.000010 -1.428513 3 6 0 -0.176713 -1.220125 -1.103396 4 6 0 -0.176713 -1.220125 1.103396 5 6 0 0.412116 -0.000010 1.428513 6 6 0 -0.176636 1.220138 1.103399 7 1 0 0.344595 2.147048 -1.328530 8 1 0 1.487180 -0.000035 -1.615028 9 1 0 1.487180 -0.000035 1.615028 10 1 0 -1.260483 1.300232 1.113016 11 1 0 0.344595 2.147048 1.328530 12 1 0 -1.260483 1.300232 -1.113016 13 1 0 0.344447 -2.147068 -1.328553 14 1 0 -1.260566 -1.300138 -1.113015 15 1 0 -1.260566 -1.300138 1.113015 16 1 0 0.344447 -2.147068 1.328553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393230 0.000000 3 C 2.440264 1.393234 0.000000 4 C 3.290111 2.871579 2.206791 0.000000 5 C 2.871580 2.857027 2.871579 1.393234 0.000000 6 C 2.206798 2.871580 3.290111 2.440264 1.393230 7 H 1.086981 2.150445 3.414719 4.186153 3.495097 8 H 2.125763 1.091124 2.125777 3.412768 3.227833 9 H 3.412763 3.227833 3.412768 2.125777 1.091124 10 H 2.468529 3.308714 3.526930 2.743511 2.141904 11 H 2.654265 3.495097 4.186153 3.414719 2.150445 12 H 1.086845 2.141904 2.743511 3.526930 3.308714 13 H 3.414718 2.150449 1.086981 2.654280 3.495119 14 H 2.743499 2.141900 1.086845 2.468525 3.308710 15 H 3.526923 3.308710 2.468525 1.086845 2.141900 16 H 4.186167 3.495119 2.654280 1.086981 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654265 0.000000 8 H 3.412763 2.448989 0.000000 9 H 2.125763 3.818376 3.230055 0.000000 10 H 1.086845 3.042124 4.084430 3.080967 0.000000 11 H 1.086981 2.657060 3.818376 2.448989 1.827516 12 H 2.468529 1.827516 3.080967 4.084430 2.226032 13 H 4.186167 4.294116 2.449012 3.818411 4.518953 14 H 3.526923 3.808684 3.080973 4.084433 3.423030 15 H 2.743499 4.518935 4.084433 3.080973 2.600370 16 H 3.414718 5.049706 3.818411 2.449012 3.808692 11 12 13 14 15 11 H 0.000000 12 H 3.042124 0.000000 13 H 5.049706 3.808692 0.000000 14 H 4.518935 2.600370 1.827516 0.000000 15 H 3.808684 3.423030 3.042140 2.226030 0.000000 16 H 4.294116 4.518953 2.657106 3.042140 1.827516 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 -0.177012 -1.220130 1.103399 2 6 0 0.411778 -0.000001 1.428513 3 6 0 -0.177012 1.220133 1.103396 4 6 0 -0.177012 1.220133 -1.103396 5 6 0 0.411778 -0.000001 -1.428513 6 6 0 -0.177012 -1.220130 -1.103399 7 1 0 0.344189 -2.147056 1.328530 8 1 0 1.486842 -0.000010 1.615028 9 1 0 1.486842 -0.000010 -1.615028 10 1 0 -1.260862 -1.300190 -1.113016 11 1 0 0.344189 -2.147056 -1.328530 12 1 0 -1.260862 -1.300190 1.113016 13 1 0 0.344177 2.147060 1.328553 14 1 0 -1.260863 1.300180 1.113015 15 1 0 -1.260863 1.300180 -1.113015 16 1 0 0.344177 2.147060 -1.328553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422165 3.5667485 2.2801911 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 225.1421118914 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: "\\ic.ac.uk\homes\jx1011\Desktop\BOATREAL BBB.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) = -234.543093073 A.U. after 1 cycles NFock= 1 Conv=0.13D-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 8.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.69D+01 1.21D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 6.87D-01 1.41D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.44D-03 8.58D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.55D-06 3.18D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.04D-08 1.58D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D-11 4.52D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.14D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 167 with 27 vectors. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79548 -0.75758 -0.68437 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47614 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37906 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33399 -0.22863 -0.21277 Alpha virt. eigenvalues -- 0.00178 0.00838 0.09663 0.11581 0.12930 Alpha virt. eigenvalues -- 0.13493 0.14031 0.17729 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19578 0.23225 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55113 0.55847 0.58265 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64808 0.67153 0.70482 0.72808 Alpha virt. eigenvalues -- 0.78202 0.79565 0.83968 0.85406 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88169 0.89974 0.91140 0.92632 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01387 1.09296 Alpha virt. eigenvalues -- 1.13654 1.21503 1.21867 1.27791 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53103 1.53244 1.60698 1.64509 Alpha virt. eigenvalues -- 1.73586 1.78199 1.81252 1.86671 1.89386 Alpha virt. eigenvalues -- 1.96340 2.01946 2.05460 2.05803 2.06400 Alpha virt. eigenvalues -- 2.07093 2.13694 2.17972 2.25902 2.25986 Alpha virt. eigenvalues -- 2.30128 2.31339 2.35458 2.50915 2.51910 Alpha virt. eigenvalues -- 2.56669 2.58138 2.76023 2.81149 2.85094 Alpha virt. eigenvalues -- 2.89333 4.11764 4.27092 4.29063 4.38717 Alpha virt. eigenvalues -- 4.42737 4.53557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092598 0.566545 -0.042818 -0.021187 -0.023304 0.107700 2 C 0.566545 4.723764 0.566540 -0.023304 -0.041553 -0.023304 3 C -0.042818 0.566540 5.092597 0.107707 -0.023304 -0.021187 4 C -0.021187 -0.023304 0.107707 5.092597 0.566540 -0.042818 5 C -0.023304 -0.041553 -0.023304 0.566540 4.723764 0.566545 6 C 0.107700 -0.023304 -0.021187 -0.042818 0.566545 5.092598 7 H 0.364836 -0.025870 0.005211 0.000207 0.000374 -0.007180 8 H -0.054237 0.377110 -0.054236 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054236 0.377110 -0.054237 10 H -0.013105 -0.001341 0.001182 -0.008937 -0.035404 0.370465 11 H -0.007180 0.000374 0.000207 0.005211 -0.025870 0.364836 12 H 0.370465 -0.035404 -0.008937 0.001182 -0.001341 -0.013105 13 H 0.005211 -0.025870 0.364836 -0.007180 0.000374 0.000207 14 H -0.008937 -0.035404 0.370465 -0.013105 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013105 0.370465 -0.035404 -0.008937 16 H 0.000207 0.000374 -0.007180 0.364836 -0.025870 0.005211 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013105 -0.007180 0.370465 2 C -0.025870 0.377110 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054236 0.000339 0.001182 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054236 -0.008937 0.005211 0.001182 5 C 0.000374 -0.001128 0.377110 -0.035404 -0.025870 -0.001341 6 C -0.007180 0.000339 -0.054237 0.370465 0.364836 -0.013105 7 H 0.567531 -0.007038 0.000054 0.000861 -0.001470 -0.041539 8 H -0.007038 0.617633 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617633 0.005751 -0.007038 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575627 -0.041539 -0.003858 11 H -0.001470 0.000054 -0.007038 -0.041539 0.567531 0.000861 12 H -0.041539 0.005751 -0.000051 -0.003858 0.000861 0.575627 13 H -0.000208 -0.007038 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007038 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008937 0.001182 0.000207 2 C -0.025870 -0.035404 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013105 -0.007180 4 C -0.007180 -0.013105 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035404 -0.025870 6 C 0.000207 0.001182 -0.008937 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007038 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007038 10 H -0.000008 -0.000173 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000173 -0.000008 13 H 0.567531 -0.041538 0.000861 -0.001470 14 H -0.041538 0.575628 -0.003858 0.000861 15 H 0.000861 -0.003858 0.575628 -0.041538 16 H -0.001470 0.000861 -0.041538 0.567531 Mulliken charges: 1 1 C -0.338315 2 C -0.020190 3 C -0.338315 4 C -0.338315 5 C -0.020190 6 C -0.338315 7 H 0.144295 8 H 0.117064 9 H 0.117064 10 H 0.145582 11 H 0.144295 12 H 0.145582 13 H 0.144295 14 H 0.145582 15 H 0.145582 16 H 0.144295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096875 3 C -0.048437 4 C -0.048437 5 C 0.096875 6 C -0.048437 APT charges: 1 1 C 0.081434 2 C -0.122057 3 C 0.081439 4 C 0.081439 5 C -0.122057 6 C 0.081434 7 H -0.008570 8 H 0.004156 9 H 0.004156 10 H -0.013913 11 H -0.008570 12 H -0.013913 13 H -0.008572 14 H -0.013915 15 H -0.013915 16 H -0.008572 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058950 2 C -0.117901 3 C 0.058951 4 C 0.058951 5 C -0.117901 6 C 0.058950 Electronic spatial extent (au): = 605.5643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= 0.0000 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6114 YY= -35.5689 ZZ= -42.4834 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2765 YY= 2.3190 ZZ= -4.5955 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2141 YYY= -0.0001 ZZZ= 0.0000 XYY= 1.5454 XXY= -0.0001 XXZ= 0.0000 XZZ= 2.5303 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8290 YYYY= -319.1210 ZZZZ= -436.1739 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2660 XXZZ= -79.0205 YYZZ= -119.4807 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.251421118914D+02 E-N=-9.924316231820D+02 KE= 2.321693694916D+02 Symmetry A' KE= 1.160491762106D+02 Symmetry A" KE= 1.161201932810D+02 Exact polarizability: 55.245 0.000 80.966 0.000 0.000 72.808 Approx polarizability: 81.666 0.000 140.162 0.000 0.000 124.898 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.2990 -8.8416 0.0006 0.0007 0.0007 15.5105 Low frequencies --- 17.6816 135.5925 261.6386 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5198100 1.2077649 4.5736066 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -530.2989 135.5364 261.6386 Red. masses -- 9.1569 2.2437 6.7691 Frc consts -- 1.5172 0.0243 0.2730 IR Inten -- 0.3357 0.0000 0.2873 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.43 0.16 -0.04 0.01 -0.01 -0.01 0.35 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.03 0.00 0.14 3 6 -0.01 0.03 -0.43 -0.16 -0.04 -0.01 -0.01 0.01 0.35 4 6 -0.01 0.03 0.43 0.16 0.04 -0.01 -0.01 0.01 -0.35 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.03 0.00 -0.14 6 6 0.01 0.03 -0.43 -0.16 0.04 0.01 -0.01 -0.01 -0.35 7 1 0.02 -0.01 0.20 0.33 0.04 -0.04 -0.01 -0.02 0.28 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.01 0.00 0.20 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.01 0.00 -0.20 10 1 0.02 0.03 0.15 -0.17 0.22 0.11 -0.01 0.02 -0.14 11 1 0.02 -0.01 -0.20 -0.33 -0.04 -0.04 -0.01 -0.02 -0.28 12 1 0.02 0.03 -0.15 0.17 -0.22 0.11 -0.01 0.02 0.14 13 1 -0.02 -0.01 -0.20 -0.33 0.04 0.04 -0.01 0.02 0.28 14 1 -0.02 0.03 0.15 -0.17 -0.22 -0.11 -0.01 -0.02 0.14 15 1 -0.02 0.03 -0.15 0.17 0.22 -0.11 -0.01 -0.02 -0.14 16 1 -0.02 -0.01 0.20 0.33 -0.04 0.04 -0.01 0.02 -0.28 4 5 6 A" A" A" Frequencies -- 339.2748 384.8484 401.5864 Red. masses -- 4.4912 2.0933 1.7250 Frc consts -- 0.3046 0.1827 0.1639 IR Inten -- 0.0000 6.2750 2.0068 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 -0.21 0.09 0.00 -0.07 -0.03 0.09 -0.01 2 6 0.00 0.13 0.00 -0.01 0.00 0.15 0.12 0.00 0.03 3 6 -0.05 0.16 0.21 0.09 0.00 -0.07 -0.03 -0.09 -0.01 4 6 0.05 -0.16 0.21 -0.09 0.00 -0.07 0.03 0.09 -0.01 5 6 0.00 -0.13 0.00 0.01 0.00 0.15 -0.12 0.00 0.03 6 6 -0.05 -0.16 -0.21 -0.09 0.00 -0.07 0.03 -0.09 -0.01 7 1 0.04 0.15 -0.24 0.08 0.00 -0.02 -0.28 -0.04 0.02 8 1 0.00 0.17 0.00 -0.08 0.00 0.53 0.10 0.00 0.11 9 1 0.00 -0.17 0.00 0.08 0.00 0.53 -0.10 0.00 0.11 10 1 -0.05 -0.16 -0.21 -0.09 0.05 -0.25 0.05 -0.37 -0.08 11 1 -0.04 -0.15 -0.24 -0.08 0.00 -0.02 0.28 0.04 0.02 12 1 0.05 0.16 -0.21 0.09 -0.05 -0.25 -0.05 0.37 -0.08 13 1 -0.04 0.15 0.24 0.08 0.00 -0.02 -0.28 0.04 0.02 14 1 -0.05 0.16 0.21 0.09 0.05 -0.25 -0.05 -0.37 -0.08 15 1 0.05 -0.16 0.21 -0.09 -0.05 -0.25 0.05 0.37 -0.08 16 1 0.04 -0.15 0.24 -0.08 0.00 -0.02 0.28 -0.04 0.02 7 8 9 A' A' A' Frequencies -- 403.9214 437.0948 747.3868 Red. masses -- 2.0926 1.8399 1.4067 Frc consts -- 0.2012 0.2071 0.4630 IR Inten -- 0.1510 0.0654 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.04 -0.02 0.09 -0.03 -0.01 0.03 0.00 2 6 -0.12 0.00 0.16 0.08 0.00 0.11 0.00 0.00 0.13 3 6 0.05 0.04 -0.04 -0.02 -0.09 -0.03 -0.01 -0.03 0.00 4 6 0.05 0.04 0.04 -0.02 -0.09 0.03 -0.01 -0.03 0.00 5 6 -0.12 0.00 -0.16 0.08 0.00 -0.11 0.00 0.00 -0.13 6 6 0.05 -0.04 0.04 -0.02 0.09 0.03 -0.01 0.03 0.00 7 1 0.12 0.02 0.07 -0.25 -0.03 0.01 0.13 0.02 -0.38 8 1 -0.17 0.00 0.49 0.05 0.00 0.30 0.06 0.00 -0.23 9 1 -0.17 0.00 -0.49 0.05 0.00 -0.30 0.06 0.00 0.23 10 1 0.06 -0.19 0.17 -0.04 0.32 0.11 -0.01 -0.08 -0.22 11 1 0.12 0.02 -0.07 -0.25 -0.03 -0.01 0.13 0.02 0.38 12 1 0.06 -0.19 -0.17 -0.04 0.32 -0.11 -0.01 -0.08 0.22 13 1 0.12 -0.02 0.07 -0.25 0.03 0.01 0.13 -0.02 -0.38 14 1 0.06 0.19 -0.17 -0.04 -0.32 -0.11 -0.01 0.08 0.22 15 1 0.06 0.19 0.17 -0.04 -0.32 0.11 -0.01 0.08 -0.22 16 1 0.12 -0.02 -0.07 -0.25 0.03 -0.01 0.13 -0.02 0.38 10 11 12 A" A' A' Frequencies -- 769.3573 783.0925 831.6081 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5061 0.3998 0.4468 IR Inten -- 39.6584 1.6986 23.3399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.04 -0.01 -0.02 0.02 0.03 0.00 2 6 -0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.02 -0.03 -0.03 -0.04 -0.01 0.02 -0.02 0.03 0.00 4 6 0.02 0.03 -0.03 -0.04 -0.01 -0.02 -0.02 0.03 0.00 5 6 0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 0.02 -0.03 -0.03 0.04 -0.01 0.02 0.02 0.03 0.00 7 1 0.06 -0.01 -0.39 -0.19 -0.07 0.28 0.02 -0.06 -0.38 8 1 0.08 0.00 -0.35 0.00 0.05 0.00 0.00 -0.07 0.00 9 1 -0.08 0.00 -0.35 0.00 0.05 0.00 0.00 -0.07 0.00 10 1 0.02 0.03 0.14 0.03 0.19 0.30 0.02 0.05 0.30 11 1 -0.06 0.01 -0.39 -0.19 -0.07 -0.28 0.02 -0.06 0.38 12 1 -0.02 -0.03 0.14 0.03 0.19 -0.30 0.02 0.05 -0.30 13 1 0.06 0.01 -0.39 0.19 -0.07 -0.28 -0.02 -0.06 0.38 14 1 -0.02 0.03 0.14 -0.03 0.19 0.30 -0.02 0.05 0.30 15 1 0.02 -0.03 0.14 -0.03 0.19 -0.30 -0.02 0.05 -0.30 16 1 -0.06 -0.01 -0.39 0.19 -0.07 0.28 -0.02 -0.06 -0.38 13 14 15 A" A" A' Frequencies -- 864.8218 960.6316 981.8354 Red. masses -- 1.1887 1.0637 1.2356 Frc consts -- 0.5238 0.5783 0.7018 IR Inten -- 0.0000 0.0000 2.4279 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.08 3 6 -0.06 -0.02 0.00 0.03 0.01 0.01 0.01 0.02 -0.04 4 6 0.06 0.02 0.00 -0.03 -0.01 0.01 0.01 0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.08 6 6 -0.06 0.02 0.00 0.03 -0.01 -0.01 0.01 -0.02 0.04 7 1 -0.17 -0.08 0.30 0.16 0.17 0.20 -0.07 0.02 0.35 8 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.06 0.00 -0.27 9 1 0.00 -0.11 0.00 0.00 0.22 0.00 0.06 0.00 0.27 10 1 -0.04 -0.16 -0.29 0.01 0.28 -0.22 0.00 0.02 -0.28 11 1 0.17 0.08 0.30 -0.16 -0.17 0.20 -0.07 0.02 -0.35 12 1 0.04 0.16 -0.29 -0.01 -0.28 -0.22 0.00 0.02 0.28 13 1 0.17 -0.08 -0.30 -0.16 0.17 -0.20 -0.07 -0.02 0.35 14 1 -0.04 0.16 0.29 0.01 -0.28 0.22 0.00 -0.02 0.28 15 1 0.04 -0.16 0.29 -0.01 0.28 0.22 0.00 -0.02 -0.28 16 1 -0.17 0.08 -0.30 0.16 -0.17 -0.20 -0.07 -0.02 -0.35 16 17 18 A' A" A" Frequencies -- 989.3448 1012.9900 1020.0879 Red. masses -- 1.0831 1.3884 1.2414 Frc consts -- 0.6246 0.8394 0.7611 IR Inten -- 0.0930 0.2448 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.01 -0.04 0.07 0.00 -0.01 -0.07 2 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.01 0.00 3 6 -0.03 -0.02 -0.01 -0.01 0.04 0.07 0.00 -0.01 0.07 4 6 -0.03 -0.02 0.01 0.01 -0.04 0.07 0.00 0.01 0.07 5 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 -0.02 -0.01 0.01 0.04 0.07 0.00 0.01 -0.07 7 1 -0.16 -0.17 -0.16 -0.03 -0.15 -0.37 -0.03 0.07 0.33 8 1 0.00 0.27 0.00 -0.01 0.00 0.20 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.01 0.00 0.20 0.00 0.01 0.00 10 1 0.01 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 11 1 -0.16 -0.17 0.16 0.03 0.15 -0.37 0.03 -0.07 0.33 12 1 0.01 0.27 0.24 -0.01 -0.01 -0.25 -0.01 0.01 0.36 13 1 0.16 -0.17 0.16 -0.03 0.15 -0.37 0.03 0.07 -0.33 14 1 -0.01 0.27 -0.24 -0.01 0.01 -0.25 0.01 0.01 -0.36 15 1 -0.01 0.27 0.24 0.01 -0.01 -0.25 -0.01 -0.01 -0.36 16 1 0.16 -0.17 -0.16 0.03 -0.15 -0.37 -0.03 -0.07 -0.33 19 20 21 A' A" A' Frequencies -- 1037.3805 1040.7169 1079.9987 Red. masses -- 1.4362 1.4132 1.3462 Frc consts -- 0.9106 0.9018 0.9252 IR Inten -- 0.1738 42.6514 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.01 -0.03 0.08 0.01 -0.01 -0.08 -0.01 2 6 0.00 0.00 -0.05 0.01 0.00 -0.06 0.05 0.00 -0.03 3 6 -0.02 -0.09 -0.01 -0.03 -0.08 0.01 -0.01 0.08 -0.01 4 6 -0.02 -0.09 0.01 0.03 0.08 0.01 -0.01 0.08 0.01 5 6 0.00 0.00 0.05 -0.01 0.00 -0.06 0.05 0.00 0.03 6 6 -0.02 0.09 0.01 0.03 -0.08 0.01 -0.01 -0.08 0.01 7 1 0.21 0.25 0.11 0.20 0.18 -0.13 -0.10 -0.16 -0.13 8 1 -0.07 0.00 0.34 -0.09 0.00 0.45 -0.03 0.00 0.42 9 1 -0.07 0.00 -0.34 0.09 0.00 0.45 -0.03 0.00 -0.42 10 1 0.00 -0.08 -0.24 0.01 0.07 0.20 -0.03 0.03 -0.31 11 1 0.21 0.25 -0.11 -0.20 -0.18 -0.13 -0.10 -0.16 0.13 12 1 0.00 -0.08 0.24 -0.01 -0.07 0.20 -0.03 0.03 0.31 13 1 0.21 -0.25 0.11 0.20 -0.18 -0.13 -0.10 0.16 -0.13 14 1 0.00 0.08 0.24 -0.01 0.07 0.20 -0.03 -0.03 0.31 15 1 0.00 0.08 -0.24 0.01 -0.07 0.20 -0.03 -0.03 -0.31 16 1 0.21 -0.25 -0.11 -0.20 0.18 -0.13 -0.10 0.16 0.13 22 23 24 A" A' A" Frequencies -- 1081.2529 1284.8178 1286.6901 Red. masses -- 1.3315 1.3792 2.1734 Frc consts -- 0.9171 1.3414 2.1200 IR Inten -- 7.2176 0.8662 0.2281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.04 -0.05 -0.04 0.01 -0.09 -0.04 -0.03 2 6 -0.01 0.00 0.00 0.00 0.09 0.00 0.17 0.00 0.05 3 6 0.00 -0.08 0.04 0.05 -0.04 -0.01 -0.09 0.04 -0.03 4 6 0.00 0.08 0.04 0.05 -0.04 0.01 0.09 -0.04 -0.03 5 6 0.01 0.00 0.00 0.00 0.09 0.00 -0.17 0.00 0.05 6 6 0.00 -0.08 0.04 -0.05 -0.04 -0.01 0.09 0.04 -0.03 7 1 0.16 0.18 0.06 -0.06 -0.07 -0.06 -0.02 0.02 0.12 8 1 0.03 0.00 -0.28 0.00 0.56 0.00 0.18 0.00 0.06 9 1 -0.03 0.00 -0.28 0.00 0.56 0.00 -0.18 0.00 0.06 10 1 -0.02 0.09 -0.37 -0.04 -0.21 0.18 0.07 0.43 -0.04 11 1 -0.16 -0.18 0.06 -0.06 -0.07 0.06 0.02 -0.02 0.12 12 1 0.02 -0.09 -0.37 -0.04 -0.21 -0.18 -0.07 -0.43 -0.04 13 1 0.16 -0.18 0.06 0.06 -0.07 0.06 -0.02 -0.02 0.12 14 1 0.02 0.09 -0.37 0.04 -0.21 0.18 -0.07 0.43 -0.04 15 1 -0.02 -0.09 -0.37 0.04 -0.21 -0.18 0.07 -0.43 -0.04 16 1 -0.16 0.18 0.06 0.06 -0.07 -0.06 0.02 0.02 0.12 25 26 27 A' A" A' Frequencies -- 1293.9479 1305.2348 1447.6981 Red. masses -- 2.0197 1.2586 1.3210 Frc consts -- 1.9923 1.2634 1.6312 IR Inten -- 0.5671 0.0000 4.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.02 -0.05 -0.04 -0.02 0.03 -0.01 0.01 2 6 -0.17 0.00 -0.04 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.09 -0.02 0.02 0.05 -0.04 0.02 -0.03 -0.01 -0.01 4 6 0.09 -0.02 -0.02 -0.05 0.04 0.02 -0.03 -0.01 0.01 5 6 -0.17 0.00 0.04 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.09 0.02 -0.02 0.05 0.04 -0.02 0.03 -0.01 -0.01 7 1 -0.01 -0.04 -0.09 -0.05 -0.03 0.01 -0.27 -0.20 -0.06 8 1 -0.17 0.00 -0.03 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.17 0.00 0.03 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.06 0.41 -0.16 0.05 0.19 -0.04 0.03 -0.20 -0.02 11 1 -0.01 -0.04 0.09 0.05 0.03 0.01 -0.27 -0.20 0.06 12 1 0.06 0.41 0.16 -0.05 -0.19 -0.04 0.03 -0.20 0.02 13 1 -0.01 0.04 -0.09 0.05 -0.03 -0.01 0.27 -0.20 0.06 14 1 0.06 -0.41 0.16 0.05 -0.19 0.04 -0.03 -0.20 -0.02 15 1 0.06 -0.41 -0.16 -0.05 0.19 0.04 -0.03 -0.20 0.02 16 1 -0.01 0.04 0.09 -0.05 0.03 -0.01 0.27 -0.20 -0.06 28 29 30 A" A" A' Frequencies -- 1460.1235 1542.4855 1556.7071 Red. masses -- 1.1880 1.3407 1.2924 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3408 5.4714 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.07 0.01 -0.04 -0.06 -0.01 2 6 0.00 0.08 0.00 -0.04 0.00 -0.02 0.03 0.00 0.02 3 6 -0.02 0.01 0.01 0.04 -0.07 0.01 -0.04 0.06 -0.01 4 6 0.02 -0.01 0.01 -0.04 0.07 0.01 -0.04 0.06 0.01 5 6 0.00 -0.08 0.00 0.04 0.00 -0.02 0.03 0.00 -0.02 6 6 -0.02 -0.01 -0.01 -0.04 -0.07 0.01 -0.04 -0.06 0.01 7 1 -0.31 -0.19 -0.03 -0.34 -0.16 -0.03 0.33 0.16 0.02 8 1 0.00 -0.24 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 9 1 0.00 0.24 0.00 0.05 0.00 0.00 0.04 0.00 0.00 10 1 -0.03 0.28 0.05 -0.07 0.31 0.05 -0.06 0.31 0.07 11 1 0.31 0.19 -0.03 0.34 0.16 -0.03 0.33 0.16 -0.02 12 1 0.03 -0.28 0.05 0.07 -0.31 0.05 -0.06 0.31 -0.07 13 1 0.31 -0.19 0.03 -0.34 0.16 -0.03 0.33 -0.16 0.02 14 1 -0.03 -0.28 -0.05 0.07 0.31 0.05 -0.06 -0.31 -0.07 15 1 0.03 0.28 -0.05 -0.07 -0.31 0.05 -0.06 -0.31 0.07 16 1 -0.31 0.19 0.03 0.34 -0.16 -0.03 0.33 -0.16 -0.02 31 32 33 A' A" A" Frequencies -- 1575.1960 1639.2569 3135.0915 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4948 6.2792 IR Inten -- 0.2024 0.0000 8.5564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.01 0.04 0.14 0.02 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.06 0.00 0.01 3 6 0.03 -0.09 -0.01 -0.04 0.14 -0.02 0.00 -0.01 0.00 4 6 0.03 -0.09 0.01 0.04 -0.14 -0.02 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.06 0.00 0.01 6 6 -0.03 -0.09 -0.01 -0.04 -0.14 0.02 0.00 -0.01 0.00 7 1 0.26 0.05 -0.05 -0.20 0.01 0.01 0.06 -0.10 0.02 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.67 0.00 -0.12 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.67 0.00 -0.12 10 1 -0.06 0.33 0.09 -0.09 0.29 0.02 0.03 0.00 0.00 11 1 0.26 0.05 0.05 0.20 -0.01 0.01 -0.06 0.10 0.02 12 1 -0.06 0.33 -0.09 0.09 -0.29 0.02 -0.03 0.00 0.00 13 1 -0.26 0.05 0.05 0.20 0.01 -0.01 0.06 0.10 0.02 14 1 0.06 0.33 0.09 -0.09 -0.29 -0.02 -0.03 0.00 0.00 15 1 0.06 0.33 -0.09 0.09 0.29 -0.02 0.03 0.00 0.00 16 1 -0.26 0.05 -0.05 -0.20 -0.01 -0.01 -0.06 -0.10 0.02 34 35 36 A' A" A" Frequencies -- 3138.2961 3147.8691 3151.8464 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2994 6.1783 6.2131 IR Inten -- 33.3417 0.0000 10.7422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.02 0.03 0.00 2 6 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 4 6 0.00 0.01 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 5 6 -0.06 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 7 1 -0.05 0.09 -0.02 0.16 -0.26 0.06 0.15 -0.25 0.06 8 1 0.68 0.00 0.12 0.00 0.00 0.00 0.12 0.00 0.02 9 1 0.68 0.00 -0.12 0.00 0.00 0.00 -0.12 0.00 0.02 10 1 0.01 0.00 0.00 0.39 0.02 0.00 0.39 0.02 -0.01 11 1 -0.05 0.09 0.02 -0.16 0.26 0.06 -0.15 0.25 0.06 12 1 0.01 0.00 0.00 -0.39 -0.02 0.00 -0.39 -0.02 -0.01 13 1 -0.05 -0.09 -0.02 -0.16 -0.26 -0.06 0.15 0.25 0.06 14 1 0.01 0.00 0.00 0.39 -0.02 0.00 -0.39 0.02 -0.01 15 1 0.01 0.00 0.00 -0.39 0.02 0.00 0.39 -0.02 -0.01 16 1 -0.05 -0.09 0.02 0.16 0.26 -0.06 -0.15 -0.25 0.06 37 38 39 A' A' A" Frequencies -- 3157.3377 3162.9701 3226.2021 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1980 6.2459 6.8472 IR Inten -- 31.5445 5.2460 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 -0.01 4 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 0.01 7 1 0.17 -0.29 0.07 -0.17 0.28 -0.06 -0.19 0.33 -0.08 8 1 0.00 0.00 0.00 -0.10 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 0.00 10 1 -0.37 -0.02 0.00 0.36 0.02 -0.01 0.31 0.03 0.00 11 1 0.17 -0.29 -0.07 -0.17 0.28 0.06 0.19 -0.33 -0.08 12 1 -0.37 -0.02 0.00 0.36 0.02 0.01 -0.31 -0.03 0.00 13 1 -0.17 -0.29 -0.07 -0.17 -0.28 -0.06 0.19 0.33 0.08 14 1 0.37 -0.02 0.00 0.36 -0.02 0.01 0.31 -0.03 0.00 15 1 0.37 -0.02 0.00 0.36 -0.02 -0.01 -0.31 0.03 0.00 16 1 -0.17 -0.29 0.07 -0.17 -0.28 0.06 -0.19 -0.33 0.08 40 41 42 A" A' A' Frequencies -- 3227.2980 3237.5109 3241.2864 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8460 6.8846 6.8975 IR Inten -- 1.2073 14.5864 48.4566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.04 0.02 -0.01 0.04 -0.02 0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 0.04 0.02 0.01 4 6 0.04 0.03 -0.01 0.04 0.02 -0.01 0.04 0.02 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 -0.01 -0.04 0.02 0.01 0.04 -0.02 -0.01 7 1 0.18 -0.33 0.07 0.17 -0.31 0.07 -0.17 0.30 -0.07 8 1 0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 -0.02 9 1 -0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 0.02 10 1 -0.31 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.18 0.33 0.07 0.17 -0.31 -0.07 -0.17 0.30 0.07 12 1 0.31 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.33 0.07 -0.17 -0.31 -0.07 -0.17 -0.30 -0.07 14 1 0.31 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.33 0.07 -0.17 -0.31 0.07 -0.17 -0.30 0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27043 505.99059 791.48683 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17118 0.10943 Rotational constants (GHZ): 4.44222 3.56675 2.28019 1 imaginary frequencies ignored. Zero-point vibrational energy 369540.0 (Joules/Mol) 88.32219 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.01 376.44 488.14 553.71 577.79 (Kelvin) 581.15 628.88 1075.32 1106.93 1126.69 1196.50 1244.28 1382.13 1412.64 1423.44 1457.46 1467.68 1492.56 1497.36 1553.88 1555.68 1848.56 1851.26 1861.70 1877.94 2082.91 2100.79 2219.29 2239.75 2266.35 2358.52 4510.69 4515.30 4529.08 4534.80 4542.70 4550.80 4641.78 4643.36 4658.05 4663.48 Zero-point correction= 0.140750 (Hartree/Particle) Thermal correction to Energy= 0.147085 Thermal correction to Enthalpy= 0.148029 Thermal correction to Gibbs Free Energy= 0.111340 Sum of electronic and zero-point Energies= -234.402343 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395064 Sum of electronic and thermal Free Energies= -234.431753 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.297 24.520 77.219 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.558 11.500 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.216 Vibration 4 0.754 1.503 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.612576D-51 -51.212840 -117.921922 Total V=0 0.337053D+14 13.527699 31.148677 Vib (Bot) 0.145150D-63 -63.838184 -146.992852 Vib (Bot) 1 0.150201D+01 0.176672 0.406803 Vib (Bot) 2 0.741767D+00 -0.129733 -0.298721 Vib (Bot) 3 0.547551D+00 -0.261576 -0.602301 Vib (Bot) 4 0.468211D+00 -0.329558 -0.758836 Vib (Bot) 5 0.443315D+00 -0.353288 -0.813475 Vib (Bot) 6 0.439995D+00 -0.356552 -0.820992 Vib (Bot) 7 0.396413D+00 -0.401852 -0.925298 Vib (V=0) 0.798646D+01 0.902354 2.077747 Vib (V=0) 1 0.208304D+01 0.318698 0.733830 Vib (V=0) 2 0.139455D+01 0.144434 0.332571 Vib (V=0) 3 0.124149D+01 0.093944 0.216315 Vib (V=0) 4 0.118500D+01 0.073717 0.169741 Vib (V=0) 5 0.116823D+01 0.067527 0.155488 Vib (V=0) 6 0.116603D+01 0.066710 0.153604 Vib (V=0) 7 0.113808D+01 0.056172 0.129341 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144393D+06 5.159547 11.880296 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001710 -0.000001998 -0.000002171 2 6 -0.000005645 -0.000000546 0.000002783 3 6 0.000001897 0.000004203 -0.000001793 4 6 0.000001897 0.000004203 0.000001793 5 6 -0.000005645 -0.000000546 -0.000002783 6 6 0.000001710 -0.000001998 0.000002171 7 1 -0.000000039 -0.000001070 0.000000196 8 1 -0.000000556 -0.000001011 0.000001185 9 1 -0.000000556 -0.000001011 -0.000001185 10 1 0.000000989 -0.000000721 -0.000001387 11 1 -0.000000039 -0.000001070 -0.000000196 12 1 0.000000989 -0.000000721 0.000001387 13 1 0.000000343 0.000000976 0.000001253 14 1 0.000001300 0.000000167 0.000001210 15 1 0.000001300 0.000000167 -0.000001210 16 1 0.000000343 0.000000976 -0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 RMS 0.000001928 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006693 RMS 0.000001273 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03039 0.00182 0.00541 0.00707 0.00940 Eigenvalues --- 0.01006 0.01247 0.01525 0.02172 0.02422 Eigenvalues --- 0.02452 0.02539 0.02633 0.02653 0.02869 Eigenvalues --- 0.04081 0.04515 0.05136 0.05194 0.05267 Eigenvalues --- 0.05757 0.05827 0.06284 0.06346 0.09648 Eigenvalues --- 0.12038 0.12238 0.16239 0.30649 0.31630 Eigenvalues --- 0.34589 0.34926 0.35774 0.35991 0.35997 Eigenvalues --- 0.36082 0.36112 0.36372 0.37294 0.39965 Eigenvalues --- 0.42965 0.51424 Eigenvectors required to have negative eigenvalues: R7 R2 D16 D53 D44 1 -0.51637 0.51635 -0.15727 0.15727 0.15727 D34 D6 D50 D40 D24 1 -0.15727 0.11624 -0.11624 -0.11624 0.11624 Angle between quadratic step and forces= 65.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.17024 0.00000 0.00000 -0.00002 -0.00002 4.17022 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.63283 -0.00001 0.00000 -0.00002 -0.00002 2.63281 R6 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.17023 0.00000 0.00000 -0.00001 -0.00001 4.17022 R8 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R10 2.63283 -0.00001 0.00000 -0.00002 -0.00002 2.63281 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R12 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R16 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R17 4.20659 0.00000 0.00000 -0.00006 -0.00006 4.20653 R18 4.20659 0.00000 0.00000 -0.00006 -0.00006 4.20653 A1 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A2 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A6 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A8 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A9 2.04461 0.00000 0.00000 -0.00002 -0.00002 2.04459 A10 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A11 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77942 A14 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A15 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A17 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A18 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A21 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A23 2.04461 0.00000 0.00000 -0.00002 -0.00002 2.04459 A24 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A25 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A26 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A27 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A30 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A31 1.56195 0.00000 0.00000 0.00001 0.00001 1.56196 A32 1.56195 0.00000 0.00000 0.00001 0.00001 1.56196 A33 1.56195 0.00000 0.00000 0.00001 0.00001 1.56196 A34 1.56195 0.00000 0.00000 0.00001 0.00001 1.56196 D1 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D2 -1.64537 0.00000 0.00000 0.00002 0.00002 -1.64535 D3 3.08344 0.00000 0.00000 0.00000 0.00000 3.08345 D4 0.31770 0.00000 0.00000 0.00002 0.00002 0.31772 D5 -0.59400 0.00000 0.00000 0.00002 0.00002 -0.59399 D6 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 1.84580 0.00000 0.00000 -0.00001 -0.00001 1.84579 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80442 0.00000 0.00000 0.00000 0.00000 -1.80442 D19 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D20 -3.08348 0.00000 0.00000 0.00003 0.00003 -3.08345 D21 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59399 D22 1.64537 0.00000 0.00000 -0.00001 -0.00001 1.64535 D23 -0.31774 0.00000 0.00000 0.00002 0.00002 -0.31772 D24 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09412 0.00000 0.00000 0.00001 0.00001 2.09413 D27 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D28 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D29 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09412 0.00000 0.00000 -0.00001 -0.00001 -2.09413 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D34 -1.84580 0.00000 0.00000 0.00001 0.00001 -1.84579 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 D37 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D38 -1.64537 0.00000 0.00000 0.00001 0.00001 -1.64535 D39 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59399 D40 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D41 3.08348 0.00000 0.00000 -0.00003 -0.00003 3.08345 D42 0.31774 0.00000 0.00000 -0.00002 -0.00002 0.31772 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84580 0.00000 0.00000 -0.00001 -0.00001 1.84579 D45 -1.80445 0.00000 0.00000 0.00003 0.00003 -1.80442 D46 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D47 0.59400 0.00000 0.00000 -0.00002 -0.00002 0.59399 D48 -3.08344 0.00000 0.00000 0.00000 0.00000 -3.08345 D49 1.64537 0.00000 0.00000 -0.00002 -0.00002 1.64535 D50 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D51 -0.31770 0.00000 0.00000 -0.00002 -0.00002 -0.31772 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84580 0.00000 0.00000 0.00001 0.00001 -1.84579 D54 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-4.267240D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2068 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2068 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.226 -DE/DX = 0.0 ! ! R18 R(14,15) 2.226 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4946 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7248 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9397 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9534 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.507 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2692 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1466 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1475 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4947 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7248 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9389 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9548 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5071 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4264 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4947 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5071 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9548 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9389 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7248 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4264 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2692 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1475 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1466 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4946 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.507 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9534 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9397 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7248 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4264 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.493 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.493 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4929 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4929 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1929 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2727 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6684 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2028 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0339 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5006 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9848 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8911 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1241 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9848 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1241 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7567 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3857 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1929 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6703 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0338 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2725 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2049 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5009 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.984 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8918 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8918 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1242 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.984 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1242 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7568 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3873 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1929 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2725 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0338 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5009 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6703 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2049 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7568 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3873 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1929 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0339 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6684 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2727 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5006 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2028 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7567 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3857 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RB3LYP|6-31G(d)|C6H10|JX1011|02-De c-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,-0.1766358947,1.2201381701,-1.103 3989615|C,0.4121155775,-0.0000100052,-1.4285133179|C,-0.1767129875,-1. 2201254279,-1.1033955703|C,-0.1767129875,-1.2201254279,1.1033955703|C, 0.4121155775,-0.0000100052,1.4285133179|C,-0.1766358947,1.2201381701,1 .1033989615|H,0.344594564,2.1470479516,-1.3285300257|H,1.4871802256,-0 .0000348301,-1.6150277327|H,1.4871802256,-0.0000348301,1.6150277327|H, -1.260482539,1.3002320261,1.1130160549|H,0.344594564,2.1470479516,1.32 85300257|H,-1.260482539,1.3002320261,-1.1130160549|H,0.3444469339,-2.1 470684641,-1.3285530044|H,-1.2605662461,-1.300137607,-1.1130149884|H,- 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HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 11:36:58 2013.