Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90129/Gau-15119.inp" -scrdir="/home/scan-user-1/run/90129/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15120. 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: ES64L-G09RevD.01 24-Apr-2013 13-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6685165.cx1b/rwf --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/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=-5,140=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=-5/1,2,3; 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; ------------------------ optimisation_boatTS_631g ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.17845 1.20625 1.07037 C -0.4141 0.00002 1.38971 C 0.17845 -1.20628 1.06999 C 0.17845 -1.20628 -1.06999 C -0.4141 0.00002 -1.38971 C 0.17845 1.20625 -1.07037 H 1.24975 1.28086 1.09628 H -0.34044 2.12383 1.2756 H -1.4756 0. 1.56813 H 1.24977 -1.28073 1.09605 H -0.34021 -2.12391 1.27559 H -0.34021 -2.12391 -1.27559 H 1.24977 -1.28073 -1.09605 H -1.4756 0. -1.56813 H 1.24975 1.28086 -1.09628 H -0.34044 2.12383 -1.2756 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 H13 and H10 Dist= 4.14D+00. Add virtual bond connecting atoms H15 and H7 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) 2.1407 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0739 calculate D2E/DX2 analytically ! ! R17 R(7,15) 2.1926 calculate D2E/DX2 analytically ! ! R18 R(10,13) 2.1921 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3666 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.8737 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 119.6478 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 91.3819 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 101.0169 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.7027 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6685 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.4753 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.4737 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3813 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.8601 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 119.6469 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 91.3897 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.0371 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.6947 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3813 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 101.0371 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 91.3897 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 119.6469 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 118.8601 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.6947 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6685 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.4737 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.4753 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3666 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 91.3819 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 101.0169 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 118.8737 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.6478 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.7027 calculate D2E/DX2 analytically ! ! A31 A(1,7,15) 88.6181 calculate D2E/DX2 analytically ! ! A32 A(3,10,13) 88.6103 calculate D2E/DX2 analytically ! ! A33 A(4,13,10) 88.6103 calculate D2E/DX2 analytically ! ! A34 A(6,15,7) 88.6181 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7818 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -93.926 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -34.3865 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 166.9057 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 175.9592 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) 17.2514 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) -120.1458 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 124.35 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 120.1458 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) 0.0 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) -115.5042 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) -124.35 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) 115.5042 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,15) 106.1038 calculate D2E/DX2 analytically ! ! D17 D(6,1,7,15) 0.0 calculate D2E/DX2 analytically ! ! D18 D(8,1,7,15) -102.7975 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.7893 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) 34.3927 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,11) -176.0017 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) 93.9188 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,10) -166.8992 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,11) -17.2936 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) -124.3635 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) 120.1363 calculate D2E/DX2 analytically ! ! D28 D(10,3,4,5) -120.1363 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,12) 115.5002 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,5) 124.3635 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,13) -115.5002 calculate D2E/DX2 analytically ! ! D34 D(2,3,10,13) -106.1229 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(11,3,10,13) 102.8226 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.7893 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,14) -93.9188 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,6) 176.0017 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,14) 17.2936 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) -34.3927 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,14) 166.8992 calculate D2E/DX2 analytically ! ! D43 D(3,4,13,10) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,13,10) 106.1229 calculate D2E/DX2 analytically ! ! D45 D(12,4,13,10) -102.8226 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.7818 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,15) 34.3865 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,16) -175.9592 calculate D2E/DX2 analytically ! ! D49 D(14,5,6,1) 93.926 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,15) -166.9057 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,16) -17.2514 calculate D2E/DX2 analytically ! ! D52 D(1,6,15,7) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,15,7) -106.1038 calculate D2E/DX2 analytically ! ! D54 D(16,6,15,7) 102.7975 calculate D2E/DX2 analytically ! ! D55 D(1,7,15,6) 0.0 calculate D2E/DX2 analytically ! ! D56 D(3,10,13,4) 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 1.070372 2 6 0 -0.414104 0.000017 1.389710 3 6 0 0.178446 -1.206275 1.069994 4 6 0 0.178446 -1.206275 -1.069994 5 6 0 -0.414104 0.000017 -1.389710 6 6 0 0.178446 1.206249 -1.070372 7 1 0 1.249751 1.280855 1.096278 8 1 0 -0.340439 2.123829 1.275598 9 1 0 -1.475601 0.000003 1.568130 10 1 0 1.249774 -1.280726 1.096047 11 1 0 -0.340209 -2.123909 1.275592 12 1 0 -0.340209 -2.123909 -1.275592 13 1 0 1.249774 -1.280726 -1.096047 14 1 0 -1.475601 0.000003 -1.568130 15 1 0 1.249751 1.280855 -1.096278 16 1 0 -0.340439 2.123829 -1.275598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381336 0.000000 3 C 2.412524 1.381475 0.000000 4 C 3.225126 2.802927 2.139988 0.000000 5 C 2.803233 2.779420 2.802927 1.381475 0.000000 6 C 2.140744 2.803233 3.225126 2.412524 1.381336 7 H 1.074212 2.120156 2.708173 3.467888 3.254089 8 H 1.073924 2.128151 3.376553 4.106170 3.408793 9 H 2.106814 1.076387 2.106921 3.339263 3.142546 10 H 2.708034 2.120149 1.074228 2.417648 3.253887 11 H 3.376547 2.128273 1.073930 2.571542 3.408864 12 H 4.106398 3.408864 2.571542 1.073930 2.128273 13 H 3.467875 3.253887 2.417648 1.074228 2.120149 14 H 3.339550 3.142546 3.339263 2.106921 1.076387 15 H 2.418188 3.254089 3.467888 2.708173 2.120156 16 H 2.571920 3.408793 4.106170 3.376553 2.128151 6 7 8 9 10 6 C 0.000000 7 H 2.418188 0.000000 8 H 2.571920 1.808719 0.000000 9 H 3.339550 3.048076 2.425862 0.000000 10 H 3.467875 2.561581 3.761916 3.048081 0.000000 11 H 4.106398 3.761987 4.247738 2.426045 1.808657 12 H 3.376547 4.443665 4.954982 3.726509 2.977192 13 H 2.708034 3.371644 4.443475 4.020668 2.192094 14 H 2.106814 4.020845 3.726395 3.136260 4.020668 15 H 1.074212 2.192556 2.977433 4.020845 3.371644 16 H 1.073924 2.977433 2.551196 3.726395 4.443475 11 12 13 14 15 11 H 0.000000 12 H 2.551184 0.000000 13 H 2.977192 1.808657 0.000000 14 H 3.726509 2.426045 3.048081 0.000000 15 H 4.443665 3.761987 2.561581 3.048076 0.000000 16 H 4.954982 4.247738 3.761916 2.425862 1.808719 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 1.070372 2 6 0 0.414104 -0.000017 1.389710 3 6 0 -0.178446 1.206275 1.069994 4 6 0 -0.178446 1.206275 -1.069994 5 6 0 0.414104 -0.000017 -1.389710 6 6 0 -0.178446 -1.206249 -1.070372 7 1 0 -1.249751 -1.280855 1.096278 8 1 0 0.340439 -2.123829 1.275598 9 1 0 1.475601 -0.000003 1.568130 10 1 0 -1.249774 1.280726 1.096047 11 1 0 0.340209 2.123909 1.275592 12 1 0 0.340209 2.123909 -1.275592 13 1 0 -1.249774 1.280726 -1.096047 14 1 0 1.475601 -0.000003 -1.568130 15 1 0 -1.249751 -1.280855 -1.096278 16 1 0 0.340439 -2.123829 -1.275598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353355 3.7581444 2.3802056 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 228.8305842117 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=28029954. 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) = -234.540456139 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= 2.31D-02 4.90D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.21D-04 2.17D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 6.37D-07 1.44D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.91D-09 8.48D-06. 23 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 5.13D-12 4.39D-07. 7 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 5.99D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 -- -0.33470 -0.23451 -0.20692 Alpha virt. eigenvalues -- 0.00103 0.02214 0.09749 0.11805 0.13195 Alpha virt. eigenvalues -- 0.14519 0.14688 0.17899 0.18957 0.19805 Alpha virt. eigenvalues -- 0.20300 0.23940 0.24203 0.26946 0.33069 Alpha virt. eigenvalues -- 0.36954 0.41457 0.48173 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 0.89235 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 1.24586 1.29323 1.42469 Alpha virt. eigenvalues -- 1.52135 1.55522 1.56360 1.63389 1.66339 Alpha virt. eigenvalues -- 1.73482 1.77649 1.82347 1.86833 1.91867 Alpha virt. eigenvalues -- 1.97190 2.03256 2.05917 2.07505 2.10035 Alpha virt. eigenvalues -- 2.10198 2.17877 2.19802 2.27055 2.27179 Alpha virt. eigenvalues -- 2.32423 2.33687 2.38878 2.52133 2.53156 Alpha virt. eigenvalues -- 2.59532 2.61002 2.77429 2.82980 2.87311 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 -0.025167 -0.029039 0.108602 2 C 0.576055 4.717760 0.575779 -0.029068 -0.050038 -0.029039 3 C -0.041910 0.575779 5.096602 0.108954 -0.029068 -0.025167 4 C -0.025167 -0.029068 0.108954 5.096602 0.575779 -0.041910 5 C -0.029039 -0.050038 -0.029068 0.575779 4.717760 0.576055 6 C 0.108602 -0.029039 -0.025167 -0.041910 0.576055 5.096550 7 H 0.372712 -0.035267 -0.009744 0.001408 -0.001680 -0.014656 8 H 0.366578 -0.025945 0.005722 0.000257 0.000407 -0.008853 9 H -0.056195 0.380597 -0.056205 0.000436 -0.001399 0.000436 10 H -0.009740 -0.035269 0.372700 -0.014694 -0.001679 0.001411 11 H 0.005722 -0.025944 0.366576 -0.008886 0.000408 0.000257 12 H 0.000257 0.000408 -0.008886 0.366576 -0.025944 0.005722 13 H 0.001411 -0.001679 -0.014694 0.372700 -0.035269 -0.009740 14 H 0.000436 -0.001399 0.000436 -0.056205 0.380597 -0.056195 15 H -0.014656 -0.001680 0.001408 -0.009744 -0.035267 0.372712 16 H -0.008853 0.000407 0.000257 0.005722 -0.025945 0.366578 7 8 9 10 11 12 1 C 0.372712 0.366578 -0.056195 -0.009740 0.005722 0.000257 2 C -0.035267 -0.025945 0.380597 -0.035269 -0.025944 0.000408 3 C -0.009744 0.005722 -0.056205 0.372700 0.366576 -0.008886 4 C 0.001408 0.000257 0.000436 -0.014694 -0.008886 0.366576 5 C -0.001680 0.000407 -0.001399 -0.001679 0.000408 -0.025944 6 C -0.014656 -0.008853 0.000436 0.001411 0.000257 0.005722 7 H 0.574819 -0.042044 0.006183 0.005327 -0.000053 -0.000011 8 H -0.042044 0.567321 -0.007522 -0.000053 -0.000240 -0.000002 9 H 0.006183 -0.007522 0.619639 0.006182 -0.007516 0.000077 10 H 0.005327 -0.000053 0.006182 0.574854 -0.042033 0.001115 11 H -0.000053 -0.000240 -0.007516 -0.042033 0.567325 -0.002168 12 H -0.000011 -0.000002 0.000077 0.001115 -0.002168 0.567325 13 H -0.000226 -0.000011 -0.000072 -0.005142 0.001115 -0.042033 14 H -0.000072 0.000077 -0.000457 -0.000072 0.000077 -0.007516 15 H -0.005131 0.001112 -0.000072 -0.000226 -0.000011 -0.000053 16 H 0.001112 -0.002165 0.000077 -0.000011 -0.000002 -0.000240 13 14 15 16 1 C 0.001411 0.000436 -0.014656 -0.008853 2 C -0.001679 -0.001399 -0.001680 0.000407 3 C -0.014694 0.000436 0.001408 0.000257 4 C 0.372700 -0.056205 -0.009744 0.005722 5 C -0.035269 0.380597 -0.035267 -0.025945 6 C -0.009740 -0.056195 0.372712 0.366578 7 H -0.000226 -0.000072 -0.005131 0.001112 8 H -0.000011 0.000077 0.001112 -0.002165 9 H -0.000072 -0.000457 -0.000072 0.000077 10 H -0.005142 -0.000072 -0.000226 -0.000011 11 H 0.001115 0.000077 -0.000011 -0.000002 12 H -0.042033 -0.007516 -0.000053 -0.000240 13 H 0.574854 0.006182 0.005327 -0.000053 14 H 0.006182 0.619639 0.006183 -0.007522 15 H 0.005327 0.006183 0.574819 -0.042044 16 H -0.000053 -0.007522 -0.042044 0.567321 Mulliken charges: 1 1 C -0.342763 2 C -0.015677 3 C -0.342760 4 C -0.342760 5 C -0.015677 6 C -0.342763 7 H 0.147323 8 H 0.145363 9 H 0.115811 10 H 0.147331 11 H 0.145373 12 H 0.145373 13 H 0.147331 14 H 0.115811 15 H 0.147323 16 H 0.145363 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050077 2 C 0.100134 3 C -0.050057 4 C -0.050057 5 C 0.100134 6 C -0.050077 APT charges: 1 1 C -0.860949 2 C -0.425960 3 C -0.861082 4 C -0.861082 5 C -0.425960 6 C -0.860949 7 H 0.377828 8 H 0.495917 9 H 0.400475 10 H 0.377766 11 H 0.496004 12 H 0.496004 13 H 0.377766 14 H 0.400475 15 H 0.377828 16 H 0.495917 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012796 2 C -0.025484 3 C 0.012688 4 C 0.012688 5 C -0.025484 6 C 0.012796 Electronic spatial extent (au): = 585.5556 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= -42.6473 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4148 YY= 2.3472 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= 1.5961 XXY= -0.0014 XXZ= 0.0000 XZZ= 2.1725 YZZ= 0.0033 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7947 YYYY= -311.9382 ZZZZ= -413.3935 XXXY= 0.0028 XXXZ= 0.0000 YYYX= 0.0015 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.7149 XXZZ= -75.5248 YYZZ= -115.8940 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0018 N-N= 2.288305842117D+02 E-N=-1.000081411562D+03 KE= 2.325255517676D+02 Symmetry A' KE= 1.161678003391D+02 Symmetry A" KE= 1.163577514285D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.723 0.019 133.425 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 -0.001242381 0.002129023 -0.002428661 2 6 0.002332129 -0.000000724 0.009639299 3 6 -0.001215593 -0.002131011 -0.002519107 4 6 -0.001215593 -0.002131011 0.002519107 5 6 0.002332129 -0.000000724 -0.009639299 6 6 -0.001242381 0.002129023 0.002428661 7 1 0.008953720 0.001033268 0.000731705 8 1 -0.003776786 0.008260225 0.002910891 9 1 -0.010214225 0.000000027 0.000966128 10 1 0.008946346 -0.001036272 0.000755444 11 1 -0.003783209 -0.008254536 0.002905421 12 1 -0.003783209 -0.008254536 -0.002905421 13 1 0.008946346 -0.001036272 -0.000755444 14 1 -0.010214225 0.000000027 -0.000966128 15 1 0.008953720 0.001033268 -0.000731705 16 1 -0.003776786 0.008260225 -0.002910891 ------------------------------------------------------------------- Cartesian Forces: Max 0.010214225 RMS 0.004887365 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012895572 RMS 0.003911386 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 0.37979 0.38535 0.38735 0.38799 Eigenvalues --- 0.38820 0.38844 0.39091 0.40209 0.42254 Eigenvalues --- 0.46039 0.54900 Eigenvectors required to have negative eigenvalues: R7 R2 D44 D34 D16 1 -0.50998 0.50948 0.15710 -0.15710 -0.15710 D53 D42 D23 D4 D50 1 0.15710 -0.11667 0.11667 0.11662 -0.11662 RFO step: Lambda0=6.761879363D-08 Lambda=-4.88425620D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02568529 RMS(Int)= 0.00012000 Iteration 2 RMS(Cart)= 0.00009813 RMS(Int)= 0.00004997 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004997 ClnCor: largest displacement from symmetrization is 6.34D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61035 0.01289 0.00000 0.02255 0.02255 2.63290 R2 4.04542 0.00534 0.00000 0.08604 0.08614 4.13156 R3 2.02997 0.00899 0.00000 0.02283 0.02283 2.05280 R4 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 R5 2.61061 0.01290 0.00000 0.02230 0.02230 2.63291 R6 2.03408 0.01023 0.00000 0.02637 0.02637 2.06044 R7 4.04399 0.00529 0.00000 0.08742 0.08752 4.13151 R8 2.03000 0.00898 0.00000 0.02280 0.02280 2.05280 R9 2.02943 0.00944 0.00000 0.02368 0.02368 2.05311 R10 2.61061 0.01290 0.00000 0.02230 0.02230 2.63291 R11 2.02943 0.00944 0.00000 0.02368 0.02368 2.05311 R12 2.03000 0.00898 0.00000 0.02280 0.02280 2.05280 R13 2.61035 0.01289 0.00000 0.02255 0.02255 2.63290 R14 2.03408 0.01023 0.00000 0.02637 0.02637 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 4.14333 0.00117 0.00000 0.03972 0.03962 4.18295 R18 4.14246 0.00117 0.00000 0.04031 0.04022 4.18267 A1 1.80409 0.00073 0.00000 0.00585 0.00576 1.80985 A2 2.07474 0.00007 0.00000 -0.00004 -0.00004 2.07470 A3 2.08825 -0.00008 0.00000 0.00008 -0.00003 2.08822 A4 1.59491 -0.00113 0.00000 -0.01169 -0.01160 1.58331 A5 1.76308 0.00089 0.00000 0.01565 0.01561 1.77869 A6 2.00194 -0.00029 0.00000 -0.00563 -0.00559 1.99635 A7 2.12352 0.00033 0.00000 0.00722 0.00718 2.13069 A8 2.05033 -0.00034 0.00000 -0.00521 -0.00520 2.04513 A9 2.05030 -0.00033 0.00000 -0.00518 -0.00518 2.04513 A10 1.80434 0.00073 0.00000 0.00560 0.00551 1.80985 A11 2.07450 0.00007 0.00000 0.00018 0.00018 2.07468 A12 2.08823 -0.00008 0.00000 0.00011 0.00001 2.08824 A13 1.59505 -0.00112 0.00000 -0.01188 -0.01179 1.58326 A14 1.76343 0.00088 0.00000 0.01535 0.01531 1.77874 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 1.76343 0.00088 0.00000 0.01535 0.01531 1.77874 A18 1.59505 -0.00112 0.00000 -0.01188 -0.01179 1.58326 A19 2.08823 -0.00008 0.00000 0.00011 0.00001 2.08824 A20 2.07450 0.00007 0.00000 0.00018 0.00018 2.07468 A21 2.00180 -0.00029 0.00000 -0.00550 -0.00546 1.99634 A22 2.12352 0.00033 0.00000 0.00722 0.00718 2.13069 A23 2.05030 -0.00033 0.00000 -0.00518 -0.00518 2.04513 A24 2.05033 -0.00034 0.00000 -0.00521 -0.00520 2.04513 A25 1.80409 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 0.01561 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 1.54654 0.00112 0.00000 0.01188 0.01179 1.55834 A33 1.54654 0.00112 0.00000 0.01188 0.01179 1.55834 A34 1.54668 0.00113 0.00000 0.01169 0.01160 1.55828 D1 1.13066 -0.00171 0.00000 -0.01591 -0.01590 1.11476 D2 -1.63932 -0.00061 0.00000 -0.00513 -0.00510 -1.64442 D3 -0.60016 -0.00082 0.00000 -0.00550 -0.00553 -0.60569 D4 2.91305 0.00028 0.00000 0.00528 0.00527 2.91833 D5 3.07107 -0.00013 0.00000 0.00772 0.00769 3.07876 D6 0.30109 0.00097 0.00000 0.01851 0.01849 0.31958 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 2.09694 -0.00013 0.00000 -0.00244 -0.00247 2.09447 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01593 0.00045 0.00000 0.00656 0.00663 -2.00930 D13 -2.17032 -0.00058 0.00000 -0.00900 -0.00910 -2.17942 D14 2.01593 -0.00045 0.00000 -0.00656 -0.00663 2.00930 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -1.79416 -0.00041 0.00000 -0.01104 -0.01109 -1.80524 D19 -1.13079 0.00171 0.00000 0.01604 0.01603 -1.11476 D20 0.60027 0.00084 0.00000 0.00532 0.00535 0.60562 D21 -3.07181 0.00014 0.00000 -0.00706 -0.00703 -3.07884 D22 1.63919 0.00061 0.00000 0.00525 0.00522 1.64441 D23 -2.91294 -0.00026 0.00000 -0.00547 -0.00546 -2.91840 D24 -0.30183 -0.00097 0.00000 -0.01785 -0.01784 -0.31967 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.17055 -0.00057 0.00000 -0.00882 -0.00891 -2.17946 D27 2.09677 -0.00013 0.00000 -0.00231 -0.00234 2.09444 D28 -2.09677 0.00013 0.00000 0.00231 0.00234 -2.09444 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 2.17055 0.00057 0.00000 0.00882 0.00891 2.17946 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 0.00039 0.00043 -1.85176 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.79459 0.00040 0.00000 0.01063 0.01068 1.80527 D37 1.13079 -0.00171 0.00000 -0.01604 -0.01603 1.11476 D38 -1.63919 -0.00061 0.00000 -0.00525 -0.00522 -1.64441 D39 3.07181 -0.00014 0.00000 0.00706 0.00703 3.07884 D40 0.30183 0.00097 0.00000 0.01785 0.01784 0.31967 D41 -0.60027 -0.00084 0.00000 -0.00532 -0.00535 -0.60562 D42 2.91294 0.00026 0.00000 0.00547 0.00546 2.91840 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85219 0.00021 0.00000 -0.00039 -0.00043 1.85176 D45 -1.79459 -0.00040 0.00000 -0.01063 -0.01068 -1.80527 D46 -1.13066 0.00171 0.00000 0.01591 0.01590 -1.11476 D47 0.60016 0.00082 0.00000 0.00550 0.00553 0.60569 D48 -3.07107 0.00013 0.00000 -0.00772 -0.00769 -3.07876 D49 1.63932 0.00061 0.00000 0.00513 0.00510 1.64442 D50 -2.91305 -0.00028 0.00000 -0.00528 -0.00527 -2.91833 D51 -0.30109 -0.00097 0.00000 -0.01851 -0.01849 -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 1.79416 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 0.079681 0.001800 NO RMS Displacement 0.025694 0.001200 NO Predicted change in Energy=-2.521213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176601 1.219057 1.093164 2 6 0 -0.411824 -0.000007 1.423062 3 6 0 0.176664 -1.219045 1.093151 4 6 0 0.176664 -1.219045 -1.093151 5 6 0 -0.411824 -0.000007 -1.423062 6 6 0 0.176601 1.219057 -1.093164 7 1 0 1.259839 1.299336 1.106761 8 1 0 -0.344659 2.145553 1.317411 9 1 0 -1.485967 -0.000035 1.610295 10 1 0 1.259911 -1.299234 1.106688 11 1 0 -0.344500 -2.145581 1.317454 12 1 0 -0.344500 -2.145581 -1.317454 13 1 0 1.259911 -1.299234 -1.106688 14 1 0 -1.485967 -0.000035 -1.610295 15 1 0 1.259839 1.299336 -1.106761 16 1 0 -0.344659 2.145553 -1.317411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393268 0.000000 3 C 2.438103 1.393274 0.000000 4 C 3.274800 2.857219 2.186303 0.000000 5 C 2.857228 2.846124 2.857219 1.393274 0.000000 6 C 2.186327 2.857228 3.274800 2.438103 1.393268 7 H 1.086294 2.140747 2.741477 3.514986 3.298902 8 H 1.086458 2.149209 3.412124 4.171703 3.481110 9 H 2.125499 1.090340 2.125504 3.399846 3.217925 10 H 2.741448 2.140743 1.086295 2.453395 3.298836 11 H 3.412132 2.149226 1.086459 2.634597 3.481156 12 H 4.171740 3.481156 2.634597 1.086459 2.149226 13 H 3.514925 3.298836 2.453395 1.086295 2.140743 14 H 3.399854 3.217925 3.399846 2.125504 1.090340 15 H 2.453470 3.298902 3.514986 2.741477 2.140747 16 H 2.634573 3.481110 4.171703 3.412124 2.149209 6 7 8 9 10 6 C 0.000000 7 H 2.453470 0.000000 8 H 2.634573 1.826163 0.000000 9 H 3.399854 3.079183 2.447838 0.000000 10 H 3.514925 2.598570 3.805996 3.079186 0.000000 11 H 4.171740 3.806015 4.291134 2.447871 1.826160 12 H 3.412132 4.507569 5.035508 3.805001 3.027689 13 H 2.741448 3.413491 4.507489 4.075508 2.213375 14 H 2.125499 4.075563 3.804943 3.220591 4.075508 15 H 1.086294 2.213521 3.027722 4.075563 3.413491 16 H 1.086458 3.027722 2.634821 3.804943 4.507489 11 12 13 14 15 11 H 0.000000 12 H 2.634908 0.000000 13 H 3.027689 1.826160 0.000000 14 H 3.805001 2.447871 3.079186 0.000000 15 H 4.507569 3.806015 2.598570 3.079183 0.000000 16 H 5.035508 4.291134 3.805996 2.447838 1.826163 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 1.093164 2 6 0 0.411531 0.000000 1.423062 3 6 0 -0.176925 1.219053 1.093151 4 6 0 -0.176925 1.219053 -1.093151 5 6 0 0.411531 0.000000 -1.423062 6 6 0 -0.176925 -1.219050 -1.093164 7 1 0 -1.260165 -1.299300 1.106761 8 1 0 0.344311 -2.145559 1.317411 9 1 0 1.485675 0.000000 1.610295 10 1 0 -1.260170 1.299270 1.106688 11 1 0 0.344263 2.145575 1.317454 12 1 0 0.344263 2.145575 -1.317454 13 1 0 -1.260170 1.299270 -1.106688 14 1 0 1.485675 0.000000 -1.610295 15 1 0 -1.260165 -1.299300 -1.106761 16 1 0 0.344311 -2.145559 -1.317411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493283 3.6095038 2.2990701 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 225.7129949825 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: "chk.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=28029954. 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) = -234.543053899 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 -0.000249581 0.000040815 0.000273936 2 6 0.000449674 -0.000002967 0.000852756 3 6 -0.000246269 -0.000038027 0.000273668 4 6 -0.000246269 -0.000038027 -0.000273668 5 6 0.000449674 -0.000002967 -0.000852756 6 6 -0.000249581 0.000040815 -0.000273936 7 1 0.000390927 0.000054027 0.000181902 8 1 -0.000103422 0.000375898 0.000284408 9 1 -0.000526081 -0.000000220 -0.000042277 10 1 0.000389939 -0.000054491 0.000185962 11 1 -0.000105188 -0.000375034 0.000282436 12 1 -0.000105188 -0.000375034 -0.000282436 13 1 0.000389939 -0.000054491 -0.000185962 14 1 -0.000526081 -0.000000220 0.000042277 15 1 0.000390927 0.000054027 -0.000181902 16 1 -0.000103422 0.000375898 -0.000284408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852756 RMS 0.000311364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000873931 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 0.06818 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 0.54618 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D44 D16 1 -0.51178 0.51141 -0.15639 0.15639 -0.15637 D53 D42 D23 D50 D4 1 0.15637 -0.11661 0.11661 -0.11655 0.11655 RFO step: Lambda0=5.679014550D-12 Lambda=-6.55678792D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00505938 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 1.78D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.00052 0.00000 0.00018 0.00018 2.63307 R2 4.13156 0.00087 0.00000 0.03066 0.03067 4.16223 R3 2.05280 0.00039 0.00000 0.00112 0.00112 2.05392 R4 2.05311 0.00043 0.00000 0.00108 0.00108 2.05419 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 4.13151 0.00087 0.00000 0.03069 0.03069 4.16220 R8 2.05280 0.00039 0.00000 0.00112 0.00112 2.05392 R9 2.05311 0.00043 0.00000 0.00108 0.00108 2.05419 R10 2.63291 0.00052 0.00000 0.00017 0.00017 2.63307 R11 2.05311 0.00043 0.00000 0.00108 0.00108 2.05419 R12 2.05280 0.00039 0.00000 0.00112 0.00112 2.05392 R13 2.63290 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 0.01940 0.01940 4.20235 R18 4.18267 0.00027 0.00000 0.01962 0.01962 4.20229 A1 1.80985 0.00010 0.00000 -0.00279 -0.00279 1.80706 A2 2.07470 0.00000 0.00000 0.00089 0.00088 2.07558 A3 2.08822 -0.00002 0.00000 0.00114 0.00114 2.08936 A4 1.58331 -0.00015 0.00000 -0.00275 -0.00275 1.58056 A5 1.77869 0.00014 0.00000 0.00072 0.00072 1.77941 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 2.07468 0.00000 0.00000 0.00091 0.00090 2.07558 A12 2.08824 -0.00003 0.00000 0.00112 0.00112 2.08936 A13 1.58326 -0.00015 0.00000 -0.00270 -0.00270 1.58056 A14 1.77874 0.00014 0.00000 0.00067 0.00067 1.77942 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 1.77874 0.00014 0.00000 0.00067 0.00067 1.77942 A18 1.58326 -0.00015 0.00000 -0.00270 -0.00270 1.58056 A19 2.08824 -0.00003 0.00000 0.00112 0.00112 2.08936 A20 2.07468 0.00000 0.00000 0.00091 0.00090 2.07558 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 1.55834 0.00015 0.00000 0.00270 0.00270 1.56104 A33 1.55834 0.00015 0.00000 0.00270 0.00270 1.56104 A34 1.55828 0.00015 0.00000 0.00275 0.00275 1.56103 D1 1.11476 -0.00021 0.00000 0.00428 0.00429 1.11904 D2 -1.64442 -0.00008 0.00000 -0.00032 -0.00032 -1.64473 D3 -0.60569 -0.00009 0.00000 0.00892 0.00892 -0.59677 D4 2.91833 0.00004 0.00000 0.00432 0.00432 2.92264 D5 3.07876 0.00002 0.00000 0.00375 0.00375 3.08251 D6 0.31958 0.00015 0.00000 -0.00085 -0.00085 0.31873 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09447 0.00003 0.00000 0.00030 0.00030 -2.09418 D9 2.17942 0.00007 0.00000 0.00040 0.00040 2.17981 D10 2.09447 -0.00003 0.00000 -0.00030 -0.00030 2.09418 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.00930 0.00005 0.00000 0.00010 0.00010 -2.00919 D13 -2.17942 -0.00007 0.00000 -0.00040 -0.00040 -2.17981 D14 2.00930 -0.00005 0.00000 -0.00010 -0.00010 2.00919 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.85179 0.00002 0.00000 -0.00466 -0.00466 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 -1.11904 D20 0.60562 0.00009 0.00000 -0.00886 -0.00886 0.59676 D21 -3.07884 -0.00002 0.00000 -0.00369 -0.00369 -3.08253 D22 1.64441 0.00008 0.00000 0.00032 0.00032 1.64473 D23 -2.91840 -0.00004 0.00000 -0.00425 -0.00425 -2.92265 D24 -0.31967 -0.00015 0.00000 0.00092 0.00092 -0.31875 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.17946 -0.00007 0.00000 -0.00036 -0.00036 -2.17982 D27 2.09444 -0.00003 0.00000 -0.00027 -0.00027 2.09417 D28 -2.09444 0.00003 0.00000 0.00027 0.00027 -2.09417 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 2.17946 0.00007 0.00000 0.00036 0.00036 2.17982 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 1.11904 D38 -1.64441 -0.00008 0.00000 -0.00032 -0.00032 -1.64473 D39 3.07884 0.00002 0.00000 0.00369 0.00369 3.08253 D40 0.31967 0.00015 0.00000 -0.00092 -0.00092 0.31875 D41 -0.60562 -0.00009 0.00000 0.00886 0.00886 -0.59676 D42 2.91840 0.00004 0.00000 0.00425 0.00425 2.92265 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 -0.00429 -1.11904 D47 0.60569 0.00009 0.00000 -0.00892 -0.00892 0.59677 D48 -3.07876 -0.00002 0.00000 -0.00375 -0.00375 -3.08251 D49 1.64442 0.00008 0.00000 0.00032 0.00032 1.64473 D50 -2.91833 -0.00004 0.00000 -0.00432 -0.00432 -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 0.00466 -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 0.016994 0.001800 NO RMS Displacement 0.005061 0.001200 NO Predicted change in Energy=-3.289538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176614 1.220112 1.101277 2 6 0 -0.411937 -0.000010 1.427425 3 6 0 0.176692 -1.220091 1.101271 4 6 0 0.176692 -1.220091 -1.101271 5 6 0 -0.411937 -0.000010 -1.427425 6 6 0 0.176614 1.220112 -1.101277 7 1 0 1.260479 1.300393 1.111893 8 1 0 -0.344707 2.147027 1.326404 9 1 0 -1.487075 -0.000045 1.613672 10 1 0 1.260562 -1.300300 1.111878 11 1 0 -0.344564 -2.147042 1.326405 12 1 0 -0.344564 -2.147042 -1.326405 13 1 0 1.260562 -1.300300 -1.111878 14 1 0 -1.487075 -0.000045 -1.613672 15 1 0 1.260479 1.300393 -1.111893 16 1 0 -0.344707 2.147027 -1.326404 --------------------------------------------------------------------- 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 3.287219 2.868691 2.202542 0.000000 5 C 2.868697 2.854850 2.868691 1.393363 0.000000 6 C 2.202555 2.868697 3.287219 2.440203 1.393363 7 H 1.086886 2.141864 2.743638 3.524986 3.306986 8 H 1.087028 2.150464 3.414679 4.183653 3.492544 9 H 2.125839 1.091150 2.125838 3.409919 3.225553 10 H 2.743635 2.141863 1.086886 2.465611 3.306973 11 H 3.414679 2.150463 1.087028 2.650388 3.492545 12 H 4.183658 3.492545 2.650388 1.087028 2.150463 13 H 3.524979 3.306973 2.465611 1.086886 2.141863 14 H 3.409926 3.225553 3.409919 2.125838 1.091150 15 H 2.465630 3.306986 3.524986 2.743638 2.141864 16 H 2.650393 3.492544 4.183653 3.414679 2.150464 6 7 8 9 10 6 C 0.000000 7 H 2.465630 0.000000 8 H 2.650393 1.827410 0.000000 9 H 3.409926 3.080904 2.448969 0.000000 10 H 3.524979 2.600693 3.808803 3.080904 0.000000 11 H 4.183658 3.808803 4.294070 2.448969 1.827408 12 H 3.414679 4.517329 5.047418 3.815624 3.039510 13 H 2.743635 3.421807 4.517319 4.082744 2.223756 14 H 2.125839 4.082756 3.815622 3.227345 4.082744 15 H 1.086886 2.223785 3.039523 4.082756 3.421807 16 H 1.087028 3.039523 2.652807 3.815622 4.517319 11 12 13 14 15 11 H 0.000000 12 H 2.652811 0.000000 13 H 3.039510 1.827408 0.000000 14 H 3.815624 2.448969 3.080904 0.000000 15 H 4.517329 3.808803 2.600693 3.080904 0.000000 16 H 5.047418 4.294070 3.808803 2.448969 1.827410 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 1.101277 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 -1.101277 7 1 0 -0.570602 -1.719014 1.111893 8 1 0 1.243004 -1.784169 1.326404 9 1 0 1.339091 0.645993 1.613672 10 1 0 -1.700589 0.623364 1.111878 11 1 0 -0.622752 2.083386 1.326405 12 1 0 -0.622752 2.083386 -1.326405 13 1 0 -1.700589 0.623364 -1.111878 14 1 0 1.339091 0.645993 -1.613672 15 1 0 -0.570602 -1.719014 -1.111893 16 1 0 1.243004 -1.784169 -1.326404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424687 3.5754617 2.2837290 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 225.2401372121 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: "chk.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=28029954. 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) = -234.543078523 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 0.000022238 0.000009866 -0.000061402 2 6 -0.000054436 -0.000030932 0.000263438 3 6 0.000007549 -0.000008194 0.000080811 4 6 0.000007549 -0.000008194 -0.000080811 5 6 -0.000054436 -0.000030932 -0.000263438 6 6 0.000022238 0.000009866 0.000061402 7 1 -0.000011230 0.000001282 0.000042756 8 1 0.000022652 -0.000017598 0.000029658 9 1 0.000011818 0.000017620 -0.000052673 10 1 -0.000013342 0.000006830 -0.000007131 11 1 0.000014751 0.000021126 0.000023413 12 1 0.000014751 0.000021126 -0.000023413 13 1 -0.000013342 0.000006830 0.000007131 14 1 0.000011818 0.000017620 0.000052673 15 1 -0.000011230 0.000001282 -0.000042756 16 1 0.000022652 -0.000017598 -0.000029658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263438 RMS 0.000062151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165385 RMS 0.000031003 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 0.04583 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 --- 0.46035 0.54618 Eigenvectors required to have negative eigenvalues: R7 R2 D44 D34 D16 1 -0.52447 0.49802 0.15842 -0.15842 -0.15477 D53 D23 D42 D20 D41 1 0.15477 0.11919 -0.11919 0.11896 -0.11896 RFO step: Lambda0=1.585452061D-07 Lambda=-1.34233362D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067042 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 7.04D-09 for atom 12. 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 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R4 2.05419 -0.00002 0.00000 -0.00004 -0.00004 2.05415 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 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05390 R9 2.05419 -0.00002 0.00000 -0.00005 -0.00005 2.05414 R10 2.63307 0.00001 0.00000 0.00026 0.00026 2.63333 R11 2.05419 -0.00002 0.00000 -0.00005 -0.00005 2.05414 R12 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05390 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 0.00104 0.00104 4.20333 A1 1.80706 0.00005 0.00000 -0.00023 -0.00023 1.80684 A2 2.07558 -0.00001 0.00000 0.00010 0.00010 2.07567 A3 2.08936 -0.00002 0.00000 0.00014 0.00014 2.08951 A4 1.58056 -0.00002 0.00000 -0.00033 -0.00033 1.58023 A5 1.77941 0.00001 0.00000 0.00002 0.00002 1.77943 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 2.07558 0.00000 0.00000 -0.00026 -0.00026 2.07532 A12 2.08936 -0.00001 0.00000 0.00007 0.00007 2.08943 A13 1.58056 -0.00003 0.00000 -0.00023 -0.00023 1.58033 A14 1.77942 0.00001 0.00000 0.00026 0.00026 1.77968 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 1.77942 0.00001 0.00000 0.00026 0.00026 1.77968 A18 1.58056 -0.00003 0.00000 -0.00023 -0.00023 1.58033 A19 2.08936 -0.00001 0.00000 0.00007 0.00007 2.08943 A20 2.07558 0.00000 0.00000 -0.00026 -0.00026 2.07532 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 1.56104 0.00003 0.00000 0.00023 0.00023 1.56127 A33 1.56104 0.00003 0.00000 0.00023 0.00023 1.56127 A34 1.56103 0.00002 0.00000 0.00033 0.00033 1.56136 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 -0.59677 -0.00003 0.00000 0.00055 0.00055 -0.59622 D4 2.92264 0.00000 0.00000 0.00112 0.00112 2.92376 D5 3.08251 0.00001 0.00000 -0.00002 -0.00002 3.08249 D6 0.31873 0.00004 0.00000 0.00056 0.00056 0.31929 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 2.09418 0.00000 0.00000 -0.00003 -0.00003 2.09415 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.00919 0.00000 0.00000 0.00005 0.00005 -2.00915 D13 -2.17981 -0.00001 0.00000 -0.00007 -0.00007 -2.17989 D14 2.00919 0.00000 0.00000 -0.00005 -0.00005 2.00915 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -1.11904 0.00004 0.00000 -0.00029 -0.00029 -1.11934 D20 0.59676 0.00001 0.00000 -0.00049 -0.00049 0.59626 D21 -3.08253 0.00000 0.00000 -0.00085 -0.00085 -3.08337 D22 1.64473 0.00000 0.00000 -0.00091 -0.00091 1.64382 D23 -2.92265 -0.00002 0.00000 -0.00111 -0.00111 -2.92376 D24 -0.31875 -0.00004 0.00000 -0.00146 -0.00146 -0.32021 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.17982 -0.00001 0.00000 -0.00031 -0.00031 -2.18013 D27 2.09417 -0.00001 0.00000 -0.00029 -0.00029 2.09388 D28 -2.09417 0.00001 0.00000 0.00029 0.00029 -2.09388 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 2.17982 0.00001 0.00000 0.00031 0.00031 2.18013 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 1.11904 -0.00004 0.00000 0.00029 0.00029 1.11934 D38 -1.64473 0.00000 0.00000 0.00091 0.00091 -1.64382 D39 3.08253 0.00000 0.00000 0.00085 0.00085 3.08337 D40 0.31875 0.00004 0.00000 0.00146 0.00146 0.32021 D41 -0.59676 -0.00001 0.00000 0.00049 0.00049 -0.59626 D42 2.92265 0.00002 0.00000 0.00111 0.00111 2.92376 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 0.59677 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 -0.00056 -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=-5.918940D-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 -0.412223 -0.000017 1.428341 3 6 0 0.176627 -1.220041 1.101795 4 6 0 0.176627 -1.220041 -1.101795 5 6 0 -0.412223 -0.000017 -1.428341 6 6 0 0.176625 1.219961 -1.102516 7 1 0 1.260503 1.299948 1.112771 8 1 0 -0.344391 2.147021 1.327656 9 1 0 -1.487454 0.000088 1.613886 10 1 0 1.260527 -1.299752 1.112152 11 1 0 -0.344151 -2.147165 1.327201 12 1 0 -0.344151 -2.147165 -1.327201 13 1 0 1.260527 -1.299752 -1.112152 14 1 0 -1.487454 0.000088 -1.613886 15 1 0 1.260503 1.299948 -1.112771 16 1 0 -0.344391 2.147021 -1.327656 --------------------------------------------------------------------- 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 2.203589 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 1.086874 2.141847 2.743220 3.525540 3.308348 8 H 1.087008 2.150467 3.414612 4.184590 3.494265 9 H 2.125735 1.091122 2.126057 3.410690 3.226649 10 H 2.742971 2.141818 1.086877 2.466324 3.307795 11 H 3.414561 2.150607 1.087004 2.651564 3.493979 12 H 4.184767 3.493979 2.651564 1.087004 2.150607 13 H 3.525415 3.307795 2.466324 1.086877 2.141818 14 H 3.411171 3.226649 3.410690 2.126057 1.091122 15 H 2.467526 3.308348 3.525540 2.743220 2.141847 16 H 2.652665 3.494265 4.184590 3.414612 2.150467 6 7 8 9 10 6 C 0.000000 7 H 2.467526 0.000000 8 H 2.652665 1.827400 0.000000 9 H 3.411171 3.080912 2.449049 0.000000 10 H 3.525415 2.599701 3.808208 3.081026 0.000000 11 H 4.184767 3.808345 4.294186 2.449495 1.827388 12 H 3.414561 4.517850 5.048594 3.816783 3.040320 13 H 2.742971 3.421801 4.517595 4.083169 2.224304 14 H 2.125735 4.083572 3.816881 3.227773 4.083169 15 H 1.086874 2.225541 3.041200 4.083572 3.421801 16 H 1.087008 3.041200 2.655312 3.816881 4.517595 11 12 13 14 15 11 H 0.000000 12 H 2.654402 0.000000 13 H 3.040320 1.827388 0.000000 14 H 3.816783 2.449495 3.081026 0.000000 15 H 4.517850 3.808345 2.599701 3.080912 0.000000 16 H 5.048594 4.294186 3.808208 2.449049 1.827400 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 -1.260886 -1.299967 1.112771 8 1 0 0.344007 -2.147040 1.327656 9 1 0 1.487072 -0.000108 1.613886 10 1 0 -1.260909 1.299734 1.112152 11 1 0 0.343770 2.147146 1.327201 12 1 0 0.343770 2.147146 -1.327201 13 1 0 -1.260909 1.299734 -1.112152 14 1 0 1.487072 -0.000108 -1.613886 15 1 0 -1.260886 -1.299967 -1.112771 16 1 0 0.344007 -2.147040 -1.327656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428465 3.5709204 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 225.1921358094 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: "chk.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=28029954. 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 -0.000026841 -0.000025633 0.000169908 2 6 0.000060524 0.000038189 -0.000138303 3 6 -0.000014618 0.000020668 0.000018157 4 6 -0.000014618 0.000020668 -0.000018157 5 6 0.000060524 0.000038189 0.000138303 6 6 -0.000026841 -0.000025633 -0.000169908 7 1 -0.000010374 -0.000004194 -0.000013296 8 1 -0.000001273 -0.000009374 0.000001606 9 1 0.000008034 -0.000016371 0.000047575 10 1 -0.000013220 -0.000009825 0.000037903 11 1 -0.000002232 0.000006539 0.000004208 12 1 -0.000002232 0.000006539 -0.000004208 13 1 -0.000013220 -0.000009825 -0.000037903 14 1 0.000008034 -0.000016371 -0.000047575 15 1 -0.000010374 -0.000004194 0.000013296 16 1 -0.000001273 -0.000009374 -0.000001606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169908 RMS 0.000050096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081101 RMS 0.000018095 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 --- 0.37598 0.37843 0.38530 0.38735 0.38792 Eigenvalues --- 0.38799 0.38820 0.38872 0.40207 0.42249 Eigenvalues --- 0.46035 0.54530 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D16 D53 1 0.62075 -0.37730 0.17618 -0.17358 0.17358 D47 D3 D44 D34 D50 1 -0.14607 0.14607 0.12952 -0.12952 -0.12389 RFO step: Lambda0=2.372419601D-07 Lambda=-1.01985970D-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)= 0.02347264 RMS(Int)= 0.00116221 Iteration 2 RMS(Cart)= 0.00141490 RMS(Int)= 0.00030687 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00030687 ClnCor: largest displacement from symmetrization is 5.19D-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 -0.00184 2.63110 R2 4.16691 0.00008 0.00000 0.12609 0.12628 4.29318 R3 2.05389 -0.00001 0.00000 -0.00095 -0.00095 2.05294 R4 2.05415 -0.00001 0.00000 -0.00148 -0.00148 2.05267 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 0.21104 4.37522 R8 2.05390 -0.00001 0.00000 -0.00148 -0.00148 2.05242 R9 2.05414 0.00000 0.00000 -0.00146 -0.00146 2.05268 R10 2.63333 -0.00004 0.00000 -0.01654 -0.01656 2.61677 R11 2.05414 0.00000 0.00000 -0.00146 -0.00146 2.05268 R12 2.05390 -0.00001 0.00000 -0.00148 -0.00148 2.05242 R13 2.63293 -0.00006 0.00000 -0.00185 -0.00184 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 0.10473 0.10498 4.30830 A1 1.80684 -0.00002 0.00000 -0.01901 -0.01868 1.78816 A2 2.07567 0.00001 0.00000 0.00482 0.00454 2.08021 A3 2.08951 0.00000 0.00000 0.00362 0.00334 2.09284 A4 1.58023 -0.00001 0.00000 -0.00747 -0.00754 1.57269 A5 1.77943 0.00001 0.00000 -0.00428 -0.00431 1.77511 A6 1.99684 0.00000 0.00000 0.00792 0.00784 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 2.07532 0.00001 0.00000 0.01553 0.01441 2.08973 A12 2.08943 -0.00001 0.00000 0.00945 0.00856 2.09799 A13 1.58033 0.00000 0.00000 -0.02595 -0.02583 1.55449 A14 1.77968 0.00001 0.00000 -0.00771 -0.00769 1.77199 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 1.77968 0.00001 0.00000 -0.00771 -0.00769 1.77199 A18 1.58033 0.00000 0.00000 -0.02595 -0.02583 1.55449 A19 2.08943 -0.00001 0.00000 0.00945 0.00856 2.09799 A20 2.07532 0.00001 0.00000 0.01553 0.01441 2.08973 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 -0.01901 -0.01868 1.78816 A26 1.58023 -0.00001 0.00000 -0.00747 -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 0.00784 2.00468 A31 1.56136 0.00001 0.00000 0.00747 0.00754 1.56890 A32 1.56127 0.00000 0.00000 0.02595 0.02583 1.58710 A33 1.56127 0.00000 0.00000 0.02595 0.02583 1.58710 A34 1.56136 0.00001 0.00000 0.00747 0.00754 1.56890 D1 1.11909 -0.00001 0.00000 0.04770 0.04770 1.16679 D2 -1.64411 -0.00002 0.00000 -0.01309 -0.01329 -1.65740 D3 -0.59622 0.00002 0.00000 0.06629 0.06629 -0.52993 D4 2.92376 0.00000 0.00000 0.00550 0.00531 2.92907 D5 3.08249 0.00000 0.00000 0.03050 0.03063 3.11312 D6 0.31929 -0.00002 0.00000 -0.03029 -0.03035 0.28894 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 2.09415 0.00000 0.00000 0.00005 0.00006 2.09421 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.00915 0.00000 0.00000 -0.00590 -0.00583 -2.01498 D13 -2.17989 0.00000 0.00000 0.00595 0.00589 -2.17400 D14 2.00915 0.00000 0.00000 0.00590 0.00583 2.01498 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -1.79722 D19 -1.11934 0.00000 0.00000 -0.04010 -0.04014 -1.15948 D20 0.59626 0.00000 0.00000 -0.08624 -0.08667 0.50960 D21 -3.08337 0.00000 0.00000 -0.01050 -0.01047 -3.09384 D22 1.64382 0.00002 0.00000 0.02161 0.02162 1.66544 D23 -2.92376 0.00002 0.00000 -0.02453 -0.02491 -2.94867 D24 -0.32021 0.00002 0.00000 0.05121 0.05130 -0.26891 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.18013 0.00000 0.00000 0.00752 0.00761 -2.17252 D27 2.09388 0.00001 0.00000 0.00363 0.00401 2.09789 D28 -2.09388 -0.00001 0.00000 -0.00363 -0.00401 -2.09789 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 2.18013 0.00000 0.00000 -0.00752 -0.00761 2.17252 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 0.05199 0.05222 -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 0.04010 0.04014 1.15948 D38 -1.64382 -0.00002 0.00000 -0.02161 -0.02162 -1.66544 D39 3.08337 0.00000 0.00000 0.01050 0.01047 3.09384 D40 0.32021 -0.00002 0.00000 -0.05121 -0.05130 0.26891 D41 -0.59626 0.00000 0.00000 0.08624 0.08667 -0.50960 D42 2.92376 -0.00002 0.00000 0.02453 0.02491 2.94867 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84727 0.00000 0.00000 -0.05199 -0.05222 1.79504 D45 -1.80499 -0.00001 0.00000 0.01943 0.01965 -1.78533 D46 -1.11909 0.00001 0.00000 -0.04770 -0.04770 -1.16679 D47 0.59622 -0.00002 0.00000 -0.06629 -0.06629 0.52993 D48 -3.08249 0.00000 0.00000 -0.03050 -0.03063 -3.11312 D49 1.64411 0.00002 0.00000 0.01309 0.01329 1.65740 D50 -2.92376 0.00000 0.00000 -0.00550 -0.00531 -2.92907 D51 -0.31929 0.00002 0.00000 0.03029 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 1.79722 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 0.105520 0.001800 NO RMS Displacement 0.024479 0.001200 NO Predicted change in Energy=-9.743538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178799 1.224127 1.135928 2 6 0 -0.411477 -0.000603 1.436183 3 6 0 0.178720 -1.221901 1.157634 4 6 0 0.178720 -1.221901 -1.157634 5 6 0 -0.411477 -0.000603 -1.436183 6 6 0 0.178799 1.224127 -1.135928 7 1 0 1.262170 1.304769 1.137987 8 1 0 -0.348295 2.147970 1.356322 9 1 0 -1.486196 -0.002845 1.625668 10 1 0 1.261460 -1.305359 1.139927 11 1 0 -0.349118 -2.146113 1.374702 12 1 0 -0.349118 -2.146113 -1.374702 13 1 0 1.261460 -1.305359 -1.139927 14 1 0 -1.486196 -0.002845 -1.625668 15 1 0 1.262170 1.304769 -1.137987 16 1 0 -0.348295 2.147970 -1.356322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392316 0.000000 3 C 2.446124 1.384735 0.000000 4 C 3.353129 2.927078 2.315267 0.000000 5 C 2.909320 2.872366 2.927078 1.384735 0.000000 6 C 2.271855 2.909320 3.353129 2.446124 1.392316 7 H 1.086370 2.143364 2.749238 3.581592 3.336382 8 H 1.086227 2.150986 3.416615 4.237187 3.523982 9 H 2.125445 1.091298 2.115916 3.464797 3.244990 10 H 2.751449 2.142166 1.086096 2.541275 3.337282 11 H 3.419682 2.147296 1.086232 2.746909 3.536690 12 H 4.235620 3.536690 2.746909 1.086232 2.147296 13 H 3.570710 3.337282 2.541275 1.086096 2.142166 14 H 3.450229 3.244990 3.464797 2.115916 1.091298 15 H 2.520096 3.336382 3.581592 2.749238 2.143364 16 H 2.709728 3.523982 4.237187 3.416615 2.150986 6 7 8 9 10 6 C 0.000000 7 H 2.520096 0.000000 8 H 2.709728 1.830916 0.000000 9 H 3.450229 3.082402 2.448137 0.000000 10 H 3.570710 2.610129 3.816232 3.079303 0.000000 11 H 4.235620 3.815870 4.294123 2.439166 1.831925 12 H 3.419682 4.562723 5.088973 3.858597 3.102288 13 H 2.751449 3.464342 4.555004 4.110314 2.279854 14 H 2.125445 4.111102 3.848778 3.251337 4.110314 15 H 1.086370 2.275975 3.086449 4.111102 3.464342 16 H 1.086227 3.086449 2.712644 3.848778 4.555004 11 12 13 14 15 11 H 0.000000 12 H 2.749405 0.000000 13 H 3.102288 1.831925 0.000000 14 H 3.858597 2.439166 3.079303 0.000000 15 H 4.562723 3.815870 2.610129 3.082402 0.000000 16 H 5.088973 4.294123 3.816232 2.448137 1.830916 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 1.135928 2 6 0 0.412185 0.000971 1.436183 3 6 0 -0.178052 1.222250 1.157634 4 6 0 -0.178052 1.222250 -1.157634 5 6 0 0.412185 0.000971 -1.436183 6 6 0 -0.178052 -1.223778 -1.135928 7 1 0 -1.261420 -1.304455 1.137987 8 1 0 0.349072 -2.147605 1.356322 9 1 0 1.486904 0.003247 1.625668 10 1 0 -1.260795 1.305673 1.139927 11 1 0 0.349756 2.146479 1.374702 12 1 0 0.349756 2.146479 -1.374702 13 1 0 -1.260795 1.305673 -1.139927 14 1 0 1.486904 0.003247 -1.625668 15 1 0 -1.261420 -1.304455 -1.137987 16 1 0 0.349072 -2.147605 -1.356322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4253881 3.4225623 2.2170261 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 223.4520179515 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: "chk.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=28029954. 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) = -234.542677000 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 0.000927925 0.000785407 -0.005102189 2 6 -0.002296934 -0.000536695 0.002122290 3 6 0.001070114 -0.000919780 -0.000614432 4 6 0.001070114 -0.000919780 0.000614432 5 6 -0.002296934 -0.000536695 -0.002122290 6 6 0.000927925 0.000785407 0.005102189 7 1 0.000190097 0.000152616 -0.000104548 8 1 -0.000035818 0.000173183 -0.000175357 9 1 -0.000019894 0.000374865 -0.000311268 10 1 0.000286585 0.000073427 -0.000638113 11 1 -0.000122075 -0.000103024 -0.000316658 12 1 -0.000122075 -0.000103024 0.000316658 13 1 0.000286585 0.000073427 0.000638113 14 1 -0.000019894 0.000374865 0.000311268 15 1 0.000190097 0.000152616 0.000104548 16 1 -0.000035818 0.000173183 0.000175357 ------------------------------------------------------------------- Cartesian Forces: Max 0.005102189 RMS 0.001306038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002968383 RMS 0.000523189 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 0.54616 Eigenvectors required to have negative eigenvalues: R2 R7 D16 D53 D44 1 0.54073 -0.47789 -0.16165 0.16165 0.15416 D34 R17 D50 D4 D47 1 -0.15416 0.12456 -0.12070 0.12070 -0.11925 RFO step: Lambda0=1.579312292D-04 Lambda=-8.86698162D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02151492 RMS(Int)= 0.00046320 Iteration 2 RMS(Cart)= 0.00039878 RMS(Int)= 0.00023060 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00023060 ClnCor: largest displacement from symmetrization is 1.62D-08 for atom 13. 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 2.05294 0.00020 0.00000 0.00080 0.00080 2.05374 R4 2.05267 0.00013 0.00000 0.00126 0.00126 2.05393 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 4.37522 -0.00059 0.00000 -0.18525 -0.18548 4.18974 R8 2.05242 0.00028 0.00000 0.00133 0.00132 2.05375 R9 2.05268 0.00008 0.00000 0.00126 0.00126 2.05394 R10 2.61677 0.00147 0.00000 0.01525 0.01523 2.63200 R11 2.05268 0.00008 0.00000 0.00126 0.00126 2.05394 R12 2.05242 0.00028 0.00000 0.00133 0.00132 2.05375 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 4.30830 -0.00045 0.00000 -0.08991 -0.08973 4.21857 A1 1.78816 0.00040 0.00000 0.01498 0.01523 1.80338 A2 2.08021 -0.00014 0.00000 -0.00325 -0.00344 2.07678 A3 2.09284 -0.00002 0.00000 -0.00214 -0.00232 2.09052 A4 1.57269 0.00045 0.00000 0.00573 0.00567 1.57836 A5 1.77511 -0.00040 0.00000 0.00273 0.00270 1.77781 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 2.08973 -0.00002 0.00000 -0.01186 -0.01271 2.07701 A12 2.09799 0.00007 0.00000 -0.00671 -0.00737 2.09062 A13 1.55449 0.00004 0.00000 0.02324 0.02332 1.57782 A14 1.77199 -0.00022 0.00000 0.00606 0.00605 1.77804 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 1.77199 -0.00022 0.00000 0.00606 0.00605 1.77804 A18 1.55449 0.00004 0.00000 0.02324 0.02332 1.57782 A19 2.09799 0.00007 0.00000 -0.00671 -0.00737 2.09062 A20 2.08973 -0.00002 0.00000 -0.01186 -0.01271 2.07701 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 0.01498 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 1.58710 -0.00004 0.00000 -0.02324 -0.02332 1.56378 A33 1.58710 -0.00004 0.00000 -0.02324 -0.02332 1.56378 A34 1.56890 -0.00045 0.00000 -0.00573 -0.00567 1.56323 D1 1.16679 0.00029 0.00000 -0.04043 -0.04042 1.12637 D2 -1.65740 0.00038 0.00000 0.01139 0.01124 -1.64616 D3 -0.52993 -0.00044 0.00000 -0.05510 -0.05510 -0.58503 D4 2.92907 -0.00035 0.00000 -0.00328 -0.00345 2.92562 D5 3.11312 0.00006 0.00000 -0.02746 -0.02734 3.08578 D6 0.28894 0.00015 0.00000 0.02436 0.02431 0.31325 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 2.09421 0.00002 0.00000 0.00005 0.00005 2.09426 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01498 -0.00001 0.00000 0.00486 0.00490 -2.01007 D13 -2.17400 0.00003 0.00000 -0.00481 -0.00485 -2.17885 D14 2.01498 0.00001 0.00000 -0.00486 -0.00490 2.01007 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.82149 0.00071 0.00000 0.02013 0.02033 1.84182 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.79722 0.00024 0.00000 -0.00507 -0.00496 -1.80218 D19 -1.15948 -0.00007 0.00000 0.03340 0.03335 -1.12613 D20 0.50960 -0.00004 0.00000 0.07516 0.07481 0.58441 D21 -3.09384 0.00020 0.00000 0.00829 0.00832 -3.08552 D22 1.66544 -0.00027 0.00000 -0.01905 -0.01904 1.64640 D23 -2.94867 -0.00025 0.00000 0.02272 0.02242 -2.92624 D24 -0.26891 -0.00001 0.00000 -0.04415 -0.04408 -0.31299 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.17252 0.00002 0.00000 -0.00642 -0.00633 -2.17885 D27 2.09789 -0.00002 0.00000 -0.00392 -0.00360 2.09428 D28 -2.09789 0.00002 0.00000 0.00392 0.00360 -2.09428 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 2.17252 -0.00002 0.00000 0.00642 0.00633 2.17885 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 -0.04612 -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 -0.03340 -0.03335 1.12613 D38 -1.66544 0.00027 0.00000 0.01905 0.01904 -1.64640 D39 3.09384 -0.00020 0.00000 -0.00829 -0.00832 3.08552 D40 0.26891 0.00001 0.00000 0.04415 0.04408 0.31299 D41 -0.50960 0.00004 0.00000 -0.07516 -0.07481 -0.58441 D42 2.94867 0.00025 0.00000 -0.02272 -0.02242 2.92624 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.79504 -0.00001 0.00000 0.04612 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 1.65740 -0.00038 0.00000 -0.01139 -0.01124 1.64616 D50 -2.92907 0.00035 0.00000 0.00328 0.00345 -2.92562 D51 -0.28894 -0.00015 0.00000 -0.02436 -0.02431 -0.31325 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.82149 -0.00071 0.00000 -0.02013 -0.02033 -1.84182 D54 1.79722 -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 0.002968 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.092742 0.001800 NO RMS Displacement 0.021474 0.001200 NO Predicted change in Energy=-4.084767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177006 1.220342 1.107870 2 6 0 -0.412853 -0.000007 1.428937 3 6 0 0.177094 -1.220335 1.108557 4 6 0 0.177094 -1.220335 -1.108557 5 6 0 -0.412853 -0.000007 -1.428937 6 6 0 0.177006 1.220342 -1.107870 7 1 0 1.260854 1.299848 1.116093 8 1 0 -0.344583 2.147366 1.331272 9 1 0 -1.487995 -0.000023 1.614883 10 1 0 1.260955 -1.299794 1.116187 11 1 0 -0.344413 -2.147354 1.332199 12 1 0 -0.344413 -2.147354 -1.332199 13 1 0 1.260955 -1.299794 -1.116187 14 1 0 -1.487995 -0.000023 -1.614883 15 1 0 1.260854 1.299848 -1.116093 16 1 0 -0.344583 2.147366 -1.331272 --------------------------------------------------------------------- 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 2.876823 2.217113 0.000000 5 C 2.876208 2.857875 2.876823 1.392796 0.000000 6 C 2.215740 2.876208 3.296884 2.440676 1.392935 7 H 1.086791 2.142146 2.743340 3.531986 3.311812 8 H 1.086893 2.150676 3.415136 4.191219 3.497803 9 H 2.125695 1.091103 2.125570 3.417427 3.228122 10 H 2.743374 2.142170 1.086797 2.475995 3.311908 11 H 3.415197 2.150614 1.086899 2.662446 3.498522 12 H 4.191322 3.498522 2.662446 1.086899 2.150614 13 H 3.531637 3.311908 2.475995 1.086797 2.142170 14 H 3.416855 3.228122 3.417427 2.125570 1.091103 15 H 2.475290 3.311812 3.531986 2.743340 2.142146 16 H 2.660985 3.497803 4.191219 3.415136 2.150676 6 7 8 9 10 6 C 0.000000 7 H 2.475290 0.000000 8 H 2.660985 1.828118 0.000000 9 H 3.416855 3.081335 2.449307 0.000000 10 H 3.531637 2.599642 3.808796 3.081368 0.000000 11 H 4.191322 3.808777 4.294719 2.449228 1.828175 12 H 3.415197 4.522634 5.053582 3.821531 3.047975 13 H 2.743374 3.426545 4.522247 4.087159 2.232373 14 H 2.125695 4.087061 3.820798 3.229766 4.087159 15 H 1.086791 2.232187 3.047181 4.087061 3.426545 16 H 1.086893 3.047181 2.662544 3.820798 4.522247 11 12 13 14 15 11 H 0.000000 12 H 2.664397 0.000000 13 H 3.047975 1.828175 0.000000 14 H 3.821531 2.449228 3.081368 0.000000 15 H 4.522634 3.808777 2.599642 3.081335 0.000000 16 H 5.053582 4.294719 3.808796 2.449307 1.828118 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 -1.701212 -0.621348 1.116093 8 1 0 -0.624690 -2.083132 1.331272 9 1 0 1.339372 -0.647469 1.614883 10 1 0 -0.569832 1.719190 1.116187 11 1 0 1.244396 1.783537 1.332199 12 1 0 1.244396 1.783537 -1.332199 13 1 0 -0.569832 1.719190 -1.116187 14 1 0 1.339372 -0.647469 -1.614883 15 1 0 -1.701212 -0.621348 -1.116093 16 1 0 -0.624690 -2.083132 -1.331272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4400607 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 224.9537671359 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: "chk.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=28029954. 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 -0.000022091 0.000001360 -0.000403991 2 6 0.000031753 -0.000038041 0.000329124 3 6 -0.000033486 0.000056708 -0.000370925 4 6 -0.000033486 0.000056708 0.000370925 5 6 0.000031753 -0.000038041 -0.000329124 6 6 -0.000022091 0.000001360 0.000403991 7 1 0.000011802 0.000004785 -0.000066970 8 1 0.000002101 0.000006299 0.000003490 9 1 -0.000004268 -0.000017511 -0.000075613 10 1 0.000007046 -0.000005926 -0.000034801 11 1 0.000007143 -0.000007674 -0.000013204 12 1 0.000007143 -0.000007674 0.000013204 13 1 0.000007046 -0.000005926 0.000034801 14 1 -0.000004268 -0.000017511 0.000075613 15 1 0.000011802 0.000004785 0.000066970 16 1 0.000002101 0.000006299 -0.000003490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403991 RMS 0.000133654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208061 RMS 0.000039190 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 0.17475 0.32740 0.33749 Eigenvalues --- 0.37598 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 D16 D53 D44 1 0.53879 -0.48474 -0.16182 0.16182 0.14987 D34 R17 D50 D4 D47 1 -0.14987 0.12343 -0.12259 0.12259 -0.12185 RFO step: Lambda0=3.541280514D-08 Lambda=-2.04531030D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00340954 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 9.95D-09 for atom 15. 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 2.63305 R2 4.18714 -0.00021 0.00000 -0.02246 -0.02246 4.16468 R3 2.05374 0.00001 0.00000 0.00016 0.00016 2.05390 R4 2.05393 0.00000 0.00000 0.00021 0.00021 2.05414 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 2.05375 0.00001 0.00000 0.00014 0.00014 2.05389 R9 2.05394 0.00000 0.00000 0.00019 0.00019 2.05413 R10 2.63200 -0.00002 0.00000 0.00114 0.00114 2.63314 R11 2.05394 0.00000 0.00000 0.00019 0.00019 2.05413 R12 2.05375 0.00001 0.00000 0.00014 0.00014 2.05389 R13 2.63227 0.00004 0.00000 0.00078 0.00078 2.63305 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 2.07678 -0.00001 0.00000 -0.00134 -0.00135 2.07543 A3 2.09052 0.00000 0.00000 -0.00093 -0.00095 2.08957 A4 1.57836 0.00002 0.00000 0.00156 0.00156 1.57992 A5 1.77781 -0.00001 0.00000 0.00181 0.00181 1.77962 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 2.07701 -0.00001 0.00000 -0.00153 -0.00154 2.07547 A12 2.09062 0.00000 0.00000 -0.00111 -0.00113 2.08949 A13 1.57782 0.00002 0.00000 0.00267 0.00267 1.58049 A14 1.77804 -0.00002 0.00000 0.00103 0.00103 1.77907 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 1.77804 -0.00002 0.00000 0.00103 0.00103 1.77907 A18 1.57782 0.00002 0.00000 0.00267 0.00267 1.58049 A19 2.09062 0.00000 0.00000 -0.00111 -0.00113 2.08949 A20 2.07701 -0.00001 0.00000 -0.00153 -0.00154 2.07547 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 1.56378 -0.00002 0.00000 -0.00267 -0.00267 1.56110 A33 1.56378 -0.00002 0.00000 -0.00267 -0.00267 1.56110 A34 1.56323 -0.00002 0.00000 -0.00156 -0.00156 1.56167 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 -0.58503 -0.00005 0.00000 -0.01109 -0.01108 -0.59611 D4 2.92562 0.00001 0.00000 -0.00118 -0.00118 2.92444 D5 3.08578 -0.00002 0.00000 -0.00300 -0.00300 3.08278 D6 0.31325 0.00004 0.00000 0.00691 0.00690 0.32015 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 2.09426 -0.00001 0.00000 -0.00041 -0.00041 2.09385 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01007 0.00000 0.00000 0.00090 0.00090 -2.00918 D13 -2.17885 -0.00001 0.00000 -0.00131 -0.00131 -2.18016 D14 2.01007 0.00000 0.00000 -0.00090 -0.00090 2.00918 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.58441 0.00006 0.00000 0.01242 0.01241 0.59682 D21 -3.08552 0.00002 0.00000 0.00312 0.00312 -3.08240 D22 1.64640 -0.00004 0.00000 -0.00278 -0.00278 1.64362 D23 -2.92624 0.00000 0.00000 0.00256 0.00256 -2.92368 D24 -0.31299 -0.00003 0.00000 -0.00673 -0.00673 -0.31972 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.17885 0.00000 0.00000 -0.00110 -0.00110 -2.17995 D27 2.09428 0.00000 0.00000 -0.00020 -0.00019 2.09409 D28 -2.09428 0.00000 0.00000 0.00020 0.00019 -2.09409 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 2.17885 0.00000 0.00000 0.00110 0.00110 2.17995 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 3.08552 -0.00002 0.00000 -0.00312 -0.00312 3.08240 D40 0.31299 0.00003 0.00000 0.00673 0.00673 0.31972 D41 -0.58441 -0.00006 0.00000 -0.01242 -0.01241 -0.59682 D42 2.92624 0.00000 0.00000 -0.00256 -0.00256 2.92368 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 0.01109 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 0.013301 0.001800 NO RMS Displacement 0.003410 0.001200 NO Predicted change in Energy=-1.024046D-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 0.176689 -1.219841 1.101518 4 6 0 0.176689 -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 1.260450 1.299683 1.111847 8 1 0 -0.344228 2.147126 1.327272 9 1 0 -1.487501 -0.000213 1.613468 10 1 0 1.260574 -1.299656 1.112052 11 1 0 -0.344216 -2.147048 1.326274 12 1 0 -0.344216 -2.147048 -1.326274 13 1 0 1.260574 -1.299656 -1.112052 14 1 0 -1.487501 -0.000213 -1.613468 15 1 0 1.260450 1.299683 -1.111847 16 1 0 -0.344228 2.147126 -1.327272 --------------------------------------------------------------------- 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 2.869491 2.203036 0.000000 5 C 2.869873 2.856250 2.869491 1.393397 0.000000 6 C 2.203852 2.869873 3.287538 2.439824 1.393347 7 H 1.086878 2.141753 2.742744 3.524418 3.307345 8 H 1.087005 2.150560 3.414497 4.184118 3.493844 9 H 2.125934 1.091109 2.125820 3.410010 3.226058 10 H 2.742956 2.141815 1.086871 2.465982 3.307562 11 H 3.414443 2.150549 1.087001 2.650515 3.493022 12 H 4.183808 3.493022 2.650515 1.087001 2.150549 13 H 3.524968 3.307562 2.465982 1.086871 2.141815 14 H 3.410467 3.226058 3.410010 2.125820 1.091109 15 H 2.466171 3.307345 3.524418 2.742744 2.141753 16 H 2.651754 3.493844 4.184118 3.414497 2.150560 6 7 8 9 10 6 C 0.000000 7 H 2.466171 0.000000 8 H 2.651754 1.827446 0.000000 9 H 3.410467 3.081004 2.449499 0.000000 10 H 3.524968 2.599340 3.808152 3.080891 0.000000 11 H 4.183808 3.808004 4.294175 2.449180 1.827380 12 H 3.414443 4.516564 5.047895 3.815506 3.039549 13 H 2.742956 3.420861 4.517300 4.082759 2.224103 14 H 2.125934 4.082684 3.816554 3.226935 4.082759 15 H 1.086878 2.223694 3.040140 4.082684 3.420861 16 H 1.087005 3.040140 2.654544 3.816554 4.517300 11 12 13 14 15 11 H 0.000000 12 H 2.652549 0.000000 13 H 3.039549 1.827380 0.000000 14 H 3.815506 2.449180 3.080891 0.000000 15 H 4.516564 3.808004 2.599340 3.081004 0.000000 16 H 5.047895 4.294175 3.808152 2.449499 1.827446 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 0.370906 -1.175588 1.101926 2 6 0 0.370906 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 0.370906 0.179038 -1.428125 6 6 0 0.370906 -1.175588 -1.101926 7 1 0 -0.570615 -1.718490 1.111847 8 1 0 1.242899 -1.784216 1.327272 9 1 0 1.339179 0.646600 1.613468 10 1 0 -1.700539 0.622416 1.112052 11 1 0 -0.623590 2.083103 1.326274 12 1 0 -0.623590 2.083103 -1.326274 13 1 0 -1.700539 0.622416 -1.112052 14 1 0 1.339179 0.646600 -1.613468 15 1 0 -0.570615 -1.718490 -1.111847 16 1 0 1.242899 -1.784216 -1.327272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4433150 3.5728014 2.2830055 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 225.2193305804 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: "chk.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=28029954. 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 0.000003381 -0.000006478 -0.000009129 2 6 -0.000009163 0.000016522 0.000023351 3 6 0.000007924 -0.000062886 0.000020836 4 6 0.000007924 -0.000062886 -0.000020836 5 6 -0.000009163 0.000016522 -0.000023351 6 6 0.000003381 -0.000006478 0.000009129 7 1 -0.000010623 0.000012957 0.000055025 8 1 0.000007221 -0.000002270 0.000004707 9 1 0.000000042 0.000034340 0.000015340 10 1 -0.000003874 0.000001416 0.000001592 11 1 0.000005093 0.000006399 0.000031301 12 1 0.000005093 0.000006399 -0.000031301 13 1 -0.000003874 0.000001416 -0.000001592 14 1 0.000000042 0.000034340 -0.000015340 15 1 -0.000010623 0.000012957 -0.000055025 16 1 0.000007221 -0.000002270 -0.000004707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062886 RMS 0.000021755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063614 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 0.38688 0.38735 Eigenvalues --- 0.38800 0.38820 0.38866 0.40200 0.42249 Eigenvalues --- 0.46035 0.54752 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D53 D16 1 0.53222 -0.48717 0.19414 0.15097 -0.15097 D44 D34 D23 D42 D21 1 0.14532 -0.14532 0.12100 -0.12100 -0.11221 RFO step: Lambda0=3.052503729D-09 Lambda=-4.58280003D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050173 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 7.86D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63305 0.00000 0.00000 -0.00007 -0.00007 2.63298 R2 4.16468 0.00003 0.00000 0.00198 0.00198 4.16666 R3 2.05390 -0.00001 0.00000 -0.00003 -0.00003 2.05387 R4 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 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 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05388 R9 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05413 R10 2.63314 0.00006 0.00000 0.00001 0.00001 2.63315 R11 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05413 R12 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05388 R13 2.63305 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 2.07543 0.00000 0.00000 0.00021 0.00021 2.07564 A3 2.08957 -0.00001 0.00000 -0.00009 -0.00009 2.08948 A4 1.57992 0.00000 0.00000 0.00010 0.00010 1.58003 A5 1.77962 0.00001 0.00000 -0.00001 -0.00001 1.77961 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 2.07547 0.00000 0.00000 0.00004 0.00004 2.07551 A12 2.08949 0.00000 0.00000 -0.00005 -0.00005 2.08944 A13 1.58049 -0.00001 0.00000 -0.00029 -0.00029 1.58019 A14 1.77907 0.00002 0.00000 0.00052 0.00052 1.77958 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 1.77907 0.00002 0.00000 0.00052 0.00052 1.77958 A18 1.58049 -0.00001 0.00000 -0.00029 -0.00029 1.58019 A19 2.08949 0.00000 0.00000 -0.00005 -0.00005 2.08944 A20 2.07547 0.00000 0.00000 0.00004 0.00004 2.07551 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 1.56110 0.00001 0.00000 0.00029 0.00029 1.56140 A33 1.56110 0.00001 0.00000 0.00029 0.00029 1.56140 A34 1.56167 0.00000 0.00000 -0.00010 -0.00010 1.56157 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 -0.59611 -0.00002 0.00000 0.00022 0.00022 -0.59589 D4 2.92444 -0.00002 0.00000 -0.00076 -0.00076 2.92368 D5 3.08278 0.00000 0.00000 0.00009 0.00009 3.08287 D6 0.32015 0.00000 0.00000 -0.00089 -0.00089 0.31926 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 2.09385 0.00001 0.00000 0.00022 0.00022 2.09407 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.00918 0.00001 0.00000 0.00003 0.00003 -2.00915 D13 -2.18016 0.00000 0.00000 0.00019 0.00019 -2.17997 D14 2.00918 -0.00001 0.00000 -0.00003 -0.00003 2.00915 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.59682 0.00000 0.00000 -0.00076 -0.00076 0.59606 D21 -3.08240 -0.00001 0.00000 -0.00068 -0.00068 -3.08308 D22 1.64362 0.00001 0.00000 0.00066 0.00066 1.64428 D23 -2.92368 -0.00001 0.00000 0.00016 0.00016 -2.92353 D24 -0.31972 -0.00001 0.00000 0.00023 0.00023 -0.31949 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.17995 0.00000 0.00000 -0.00006 -0.00006 -2.18001 D27 2.09409 0.00000 0.00000 -0.00009 -0.00009 2.09401 D28 -2.09409 0.00000 0.00000 0.00009 0.00009 -2.09401 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 2.17995 0.00000 0.00000 0.00006 0.00006 2.18001 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 3.08240 0.00001 0.00000 0.00068 0.00068 3.08308 D40 0.31972 0.00001 0.00000 -0.00023 -0.00023 0.31949 D41 -0.59682 0.00000 0.00000 0.00076 0.00076 -0.59606 D42 2.92368 0.00001 0.00000 -0.00016 -0.00016 2.92353 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 0.002209 0.001800 NO RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-2.276137D-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 -0.412144 -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 -0.412144 -0.000011 -1.428376 6 6 0 0.176583 1.220025 -1.102450 7 1 0 1.260451 1.300033 1.112483 8 1 0 -0.344427 2.147033 1.327780 9 1 0 -1.487318 0.000000 1.614236 10 1 0 1.260534 -1.299914 1.112354 11 1 0 -0.344271 -2.147091 1.327443 12 1 0 -0.344271 -2.147091 -1.327443 13 1 0 1.260534 -1.299914 -1.112354 14 1 0 -1.487318 0.000000 -1.614236 15 1 0 1.260451 1.300033 -1.112483 16 1 0 -0.344427 2.147033 -1.327780 --------------------------------------------------------------------- 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 1.086863 2.141839 2.743255 3.525605 3.308119 8 H 1.087000 2.150466 3.414612 4.184874 3.494393 9 H 2.125783 1.091120 2.125920 3.411156 3.226994 10 H 2.743199 2.141838 1.086865 2.466810 3.308007 11 H 3.414584 2.150523 1.086998 2.652107 3.494153 12 H 4.184870 3.494153 2.652107 1.086998 2.150523 13 H 3.525677 3.308007 2.466810 1.086865 2.141838 14 H 3.411365 3.226994 3.411156 2.125920 1.091120 15 H 2.467204 3.308119 3.525605 2.743255 2.141839 16 H 2.652699 3.494393 4.184874 3.414612 2.150466 6 7 8 9 10 6 C 0.000000 7 H 2.467204 0.000000 8 H 2.652699 1.827401 0.000000 9 H 3.411365 3.080922 2.449084 0.000000 10 H 3.525677 2.599947 3.808379 3.080966 0.000000 11 H 4.184870 3.808412 4.294124 2.449246 1.827394 12 H 3.414584 4.517857 5.048734 3.817071 3.040677 13 H 2.743199 3.421932 4.517919 4.083474 2.224707 14 H 2.125783 4.083542 3.817252 3.228472 4.083474 15 H 1.086863 2.224965 3.041040 4.083542 3.421932 16 H 1.087000 3.041040 2.655559 3.817252 4.517919 11 12 13 14 15 11 H 0.000000 12 H 2.654887 0.000000 13 H 3.040677 1.827394 0.000000 14 H 3.817071 2.449246 3.080966 0.000000 15 H 4.517857 3.808412 2.599947 3.080922 0.000000 16 H 5.048734 4.294124 3.808379 2.449084 1.827401 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 -0.176987 -1.220022 1.102450 2 6 0 0.411776 -0.000004 1.428376 3 6 0 -0.176987 1.220036 1.102139 4 6 0 -0.176987 1.220036 -1.102139 5 6 0 0.411776 -0.000004 -1.428376 6 6 0 -0.176987 -1.220022 -1.102450 7 1 0 -1.260858 -1.299997 1.112483 8 1 0 0.343994 -2.147046 1.327780 9 1 0 1.486951 -0.000047 1.614236 10 1 0 -1.260863 1.299950 1.112354 11 1 0 0.343967 2.147078 1.327443 12 1 0 0.343967 2.147078 -1.327443 13 1 0 -1.260863 1.299950 -1.112354 14 1 0 1.486951 -0.000047 -1.614236 15 1 0 -1.260858 -1.299997 -1.112483 16 1 0 0.343994 -2.147046 -1.327780 --------------------------------------------------------------------- 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 225.1869358075 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: "chk.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=28029954. 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=0.27D-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 -0.000012901 -0.000016448 0.000115508 2 6 0.000036787 0.000018494 -0.000108173 3 6 -0.000010039 0.000010172 0.000042928 4 6 -0.000010039 0.000010172 -0.000042928 5 6 0.000036787 0.000018494 0.000108173 6 6 -0.000012901 -0.000016448 -0.000115508 7 1 -0.000006017 -0.000000714 0.000006170 8 1 -0.000002870 -0.000004684 -0.000001349 9 1 0.000003690 -0.000006410 0.000036897 10 1 -0.000007058 -0.000004022 0.000021311 11 1 -0.000001591 0.000003612 0.000006060 12 1 -0.000001591 0.000003612 -0.000006060 13 1 -0.000007058 -0.000004022 -0.000021311 14 1 0.000003690 -0.000006410 -0.000036897 15 1 -0.000006017 -0.000000714 -0.000006170 16 1 -0.000002870 -0.000004684 0.000001349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115508 RMS 0.000036124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055205 RMS 0.000012237 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 --- -0.04347 -0.00747 0.00197 0.00563 0.01076 Eigenvalues --- 0.01241 0.01486 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 --- 0.37598 0.37757 0.38525 0.38651 0.38735 Eigenvalues --- 0.38801 0.38820 0.38866 0.40203 0.42249 Eigenvalues --- 0.46035 0.54688 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D53 D16 1 -0.60083 0.37224 -0.24910 -0.15797 0.15797 D51 D6 D23 D42 D21 1 -0.13861 0.13861 -0.13372 0.13372 0.13303 RFO step: Lambda0=7.913630771D-08 Lambda=-7.47408332D-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)= 0.02667943 RMS(Int)= 0.00191034 Iteration 2 RMS(Cart)= 0.00237566 RMS(Int)= 0.00046834 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00046834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046834 ClnCor: largest displacement from symmetrization is 1.99D-07 for atom 15. 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 0.11005 4.27670 R3 2.05387 -0.00001 0.00000 -0.00169 -0.00169 2.05218 R4 2.05413 0.00000 0.00000 -0.00160 -0.00160 2.05253 R5 2.63315 -0.00002 0.00000 -0.01905 -0.01905 2.61409 R6 2.06192 0.00000 0.00000 0.00068 0.00068 2.06260 R7 4.16548 0.00002 0.00000 0.22008 0.21969 4.38517 R8 2.05388 -0.00001 0.00000 -0.00198 -0.00198 2.05190 R9 2.05413 0.00000 0.00000 -0.00122 -0.00122 2.05290 R10 2.63315 -0.00002 0.00000 -0.01905 -0.01905 2.61409 R11 2.05413 0.00000 0.00000 -0.00122 -0.00122 2.05290 R12 2.05388 -0.00001 0.00000 -0.00198 -0.00198 2.05190 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 0.11833 0.11871 4.32280 A1 1.80691 -0.00001 0.00000 -0.01759 -0.01696 1.78995 A2 2.07564 0.00001 0.00000 0.00780 0.00745 2.08309 A3 2.08948 0.00000 0.00000 0.00043 0.00009 2.08957 A4 1.58003 -0.00001 0.00000 -0.01069 -0.01082 1.56921 A5 1.77961 0.00001 0.00000 -0.00234 -0.00243 1.77718 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 2.07551 0.00000 0.00000 0.01972 0.01865 2.09415 A12 2.08944 0.00000 0.00000 0.00409 0.00323 2.09267 A13 1.58019 0.00000 0.00000 -0.02476 -0.02460 1.55560 A14 1.77958 0.00001 0.00000 -0.00041 -0.00067 1.77891 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 1.77958 0.00001 0.00000 -0.00041 -0.00067 1.77891 A18 1.58019 0.00000 0.00000 -0.02476 -0.02460 1.55560 A19 2.08944 0.00000 0.00000 0.00409 0.00323 2.09267 A20 2.07551 0.00000 0.00000 0.01972 0.01865 2.09415 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 1.56140 0.00000 0.00000 0.02476 0.02460 1.58600 A33 1.56140 0.00000 0.00000 0.02476 0.02460 1.58600 A34 1.56157 0.00001 0.00000 0.01069 0.01082 1.57238 D1 1.11921 0.00000 0.00000 0.04571 0.04573 1.16494 D2 -1.64440 -0.00002 0.00000 -0.04643 -0.04687 -1.69127 D3 -0.59589 0.00001 0.00000 0.06632 0.06633 -0.52956 D4 2.92368 0.00000 0.00000 -0.02582 -0.02627 2.89741 D5 3.08287 0.00000 0.00000 0.03037 0.03071 3.11358 D6 0.31926 -0.00001 0.00000 -0.06177 -0.06189 0.25737 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 2.09407 0.00000 0.00000 0.00245 0.00245 2.09652 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.00915 0.00000 0.00000 -0.00560 -0.00554 -2.01469 D13 -2.17997 0.00000 0.00000 0.00805 0.00799 -2.17197 D14 2.00915 0.00000 0.00000 0.00560 0.00554 2.01469 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.84666 -0.00002 0.00000 -0.02519 -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 0.59606 0.00000 0.00000 -0.08111 -0.08172 0.51434 D21 -3.08308 -0.00001 0.00000 -0.01024 -0.01050 -3.09358 D22 1.64428 0.00002 0.00000 0.05774 0.05769 1.70196 D23 -2.92353 0.00001 0.00000 0.01238 0.01191 -2.91162 D24 -0.31949 0.00001 0.00000 0.08325 0.08313 -0.23636 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.18001 0.00000 0.00000 0.01169 0.01187 -2.16813 D27 2.09401 0.00000 0.00000 0.00784 0.00834 2.10235 D28 -2.09401 0.00000 0.00000 -0.00784 -0.00834 -2.10235 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 2.18001 0.00000 0.00000 -0.01169 -0.01187 2.16813 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 0.05448 0.05454 -1.79244 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 -0.05774 -0.05769 -1.70196 D39 3.08308 0.00001 0.00000 0.01024 0.01050 3.09358 D40 0.31949 -0.00001 0.00000 -0.08325 -0.08313 0.23636 D41 -0.59606 0.00000 0.00000 0.08111 0.08172 -0.51434 D42 2.92353 -0.00001 0.00000 -0.01238 -0.01191 2.91162 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84698 -0.00001 0.00000 -0.05448 -0.05454 1.79244 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 0.04643 0.04687 1.69127 D50 -2.92368 0.00000 0.00000 0.02582 0.02627 -2.89741 D51 -0.31926 0.00001 0.00000 0.06177 0.06189 -0.25737 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84666 0.00002 0.00000 0.02519 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 0.109845 0.001800 NO RMS Displacement 0.028599 0.001200 NO Predicted change in Energy=-6.367535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178007 1.226177 1.131567 2 6 0 -0.405880 -0.000393 1.434136 3 6 0 0.178854 -1.223771 1.160266 4 6 0 0.178854 -1.223771 -1.160266 5 6 0 -0.405880 -0.000393 -1.434136 6 6 0 0.178007 1.226177 -1.131567 7 1 0 1.260376 1.314513 1.129842 8 1 0 -0.355136 2.145930 1.354142 9 1 0 -1.474450 -0.003580 1.656568 10 1 0 1.260566 -1.316687 1.143764 11 1 0 -0.356273 -2.142146 1.384724 12 1 0 -0.356273 -2.142146 -1.384724 13 1 0 1.260566 -1.316687 -1.143764 14 1 0 -1.474450 -0.003580 -1.656568 15 1 0 1.260376 1.314513 -1.129842 16 1 0 -0.355136 2.145930 -1.354142 --------------------------------------------------------------------- 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 2.927369 2.320533 0.000000 5 C 2.903141 2.868272 2.927369 1.383319 0.000000 6 C 2.263134 2.903141 3.354809 2.450116 1.391742 7 H 1.085969 2.144290 2.759257 3.585690 3.328569 8 H 1.086153 2.148413 3.417253 4.238194 3.519059 9 H 2.125686 1.091480 2.113905 3.486666 3.270215 10 H 2.763737 2.143359 1.085820 2.547015 3.339946 11 H 3.419816 2.142898 1.086350 2.758034 3.540557 12 H 4.238252 3.540557 2.758034 1.086350 2.142898 13 H 3.579836 3.339946 2.547015 1.085820 2.143359 14 H 3.466499 3.270215 3.486666 2.113905 1.091480 15 H 2.508645 3.328569 3.585690 2.759257 2.144290 16 H 2.703505 3.519059 4.238194 3.417253 2.148413 6 7 8 9 10 6 C 0.000000 7 H 2.508645 0.000000 8 H 2.703505 1.830695 0.000000 9 H 3.466499 3.081247 2.442278 0.000000 10 H 3.579836 2.631237 3.826810 3.076935 0.000000 11 H 4.238252 3.824528 4.288186 2.428514 1.831287 12 H 3.419816 4.570021 5.088123 3.882427 3.112684 13 H 2.763737 3.477427 4.565058 4.128731 2.287527 14 H 2.125686 4.120768 3.864924 3.313137 4.128731 15 H 1.085969 2.259684 3.077550 4.120768 3.477427 16 H 1.086153 3.077550 2.708285 3.864924 4.565058 11 12 13 14 15 11 H 0.000000 12 H 2.769448 0.000000 13 H 3.112684 1.831287 0.000000 14 H 3.882427 2.428514 3.076935 0.000000 15 H 4.570021 3.824528 2.631237 3.081247 0.000000 16 H 5.088123 4.288186 3.826810 2.442278 1.830695 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 1.131567 2 6 0 0.367726 0.175971 1.434136 3 6 0 -0.686069 1.029250 1.160266 4 6 0 -0.686069 1.029250 -1.160266 5 6 0 0.367726 0.175971 -1.434136 6 6 0 0.367726 -1.182483 -1.131567 7 1 0 -0.571594 -1.727463 1.129842 8 1 0 1.244435 -1.783789 1.354142 9 1 0 1.331185 0.638139 1.656568 10 1 0 -1.702700 0.648208 1.143764 11 1 0 -0.597627 2.088473 1.384724 12 1 0 -0.597627 2.088473 -1.384724 13 1 0 -1.702700 0.648208 -1.143764 14 1 0 1.331185 0.638139 -1.656568 15 1 0 -0.571594 -1.727463 -1.129842 16 1 0 1.244435 -1.783789 -1.354142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4210597 3.4267633 2.2142434 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 223.4543755835 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: "chk.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=28029954. 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) = -234.542486447 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 0.001108795 0.001354738 -0.006039768 2 6 -0.002992398 -0.001027909 0.005362424 3 6 0.001121443 -0.001273821 -0.000043527 4 6 0.001121443 -0.001273821 0.000043527 5 6 -0.002992398 -0.001027909 -0.005362424 6 6 0.001108795 0.001354738 0.006039768 7 1 0.000373929 0.000034110 -0.000061094 8 1 0.000140604 0.000299043 0.000054802 9 1 -0.000284634 0.000540793 -0.001961307 10 1 0.000456442 0.000301885 -0.001417913 11 1 0.000075820 -0.000228840 -0.000406476 12 1 0.000075820 -0.000228840 0.000406476 13 1 0.000456442 0.000301885 0.001417913 14 1 -0.000284634 0.000540793 0.001961307 15 1 0.000373929 0.000034110 0.000061094 16 1 0.000140604 0.000299043 -0.000054802 ------------------------------------------------------------------- Cartesian Forces: Max 0.006039768 RMS 0.001917059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002835753 RMS 0.000738934 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 --- -0.04247 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 0.38619 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 0.53740 -0.46594 0.22968 0.14885 -0.14885 D53 D16 D21 D39 D23 1 0.14588 -0.14588 -0.12856 0.12856 0.11890 RFO step: Lambda0=2.315960715D-04 Lambda=-1.23775923D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02508615 RMS(Int)= 0.00063472 Iteration 2 RMS(Cart)= 0.00053362 RMS(Int)= 0.00034224 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00034224 ClnCor: largest displacement from symmetrization is 5.04D-08 for atom 16. 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 -0.08490 4.19181 R3 2.05218 0.00037 0.00000 0.00147 0.00147 2.05366 R4 2.05253 0.00020 0.00000 0.00133 0.00133 2.05387 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 4.38517 -0.00006 0.00000 -0.18779 -0.18808 4.19709 R8 2.05190 0.00044 0.00000 0.00178 0.00178 2.05368 R9 2.05290 0.00007 0.00000 0.00099 0.00099 2.05390 R10 2.61409 0.00199 0.00000 0.01748 0.01748 2.63157 R11 2.05290 0.00007 0.00000 0.00099 0.00099 2.05390 R12 2.05190 0.00044 0.00000 0.00178 0.00178 2.05368 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 -0.04951 -0.04971 4.22047 R18 4.32280 -0.00063 0.00000 -0.10016 -0.09986 4.22294 A1 1.78995 0.00067 0.00000 0.01221 0.01267 1.80262 A2 2.08309 -0.00028 0.00000 -0.00561 -0.00583 2.07726 A3 2.08957 0.00002 0.00000 0.00120 0.00101 2.09059 A4 1.56921 0.00045 0.00000 0.00867 0.00857 1.57777 A5 1.77718 -0.00051 0.00000 0.00021 0.00015 1.77733 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 -0.00084 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 2.09415 -0.00017 0.00000 -0.01586 -0.01661 2.07755 A12 2.09267 0.00023 0.00000 -0.00140 -0.00200 2.09067 A13 1.55560 -0.00014 0.00000 0.02137 0.02149 1.57709 A14 1.77891 -0.00044 0.00000 -0.00044 -0.00066 1.77825 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 1.77891 -0.00044 0.00000 -0.00044 -0.00066 1.77825 A18 1.55560 -0.00014 0.00000 0.02137 0.02149 1.57709 A19 2.09267 0.00023 0.00000 -0.00140 -0.00200 2.09067 A20 2.09415 -0.00017 0.00000 -0.01586 -0.01661 2.07755 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 -0.00084 2.04527 A25 1.78995 0.00067 0.00000 0.01221 0.01267 1.80262 A26 1.56921 0.00045 0.00000 0.00867 0.00857 1.57777 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 1.58600 0.00014 0.00000 -0.02137 -0.02149 1.56450 A33 1.58600 0.00014 0.00000 -0.02137 -0.02149 1.56450 A34 1.57238 -0.00045 0.00000 -0.00867 -0.00857 1.56382 D1 1.16494 0.00031 0.00000 -0.03683 -0.03681 1.12813 D2 -1.69127 0.00090 0.00000 0.04226 0.04189 -1.64938 D3 -0.52956 -0.00054 0.00000 -0.05270 -0.05271 -0.58227 D4 2.89741 0.00005 0.00000 0.02638 0.02599 2.92340 D5 3.11358 0.00014 0.00000 -0.02743 -0.02716 3.08642 D6 0.25737 0.00074 0.00000 0.05165 0.05154 0.30891 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 2.09652 -0.00008 0.00000 -0.00201 -0.00203 2.09449 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01469 0.00000 0.00000 0.00436 0.00439 -2.01030 D13 -2.17197 -0.00008 0.00000 -0.00637 -0.00642 -2.17839 D14 2.01469 0.00000 0.00000 -0.00436 -0.00439 2.01030 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.82196 0.00099 0.00000 0.01834 0.01872 1.84067 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 0.51434 -0.00014 0.00000 0.06761 0.06711 0.58146 D21 -3.09358 0.00026 0.00000 0.00736 0.00715 -3.08643 D22 1.70196 -0.00080 0.00000 -0.05203 -0.05209 1.64987 D23 -2.91162 -0.00089 0.00000 -0.01222 -0.01259 -2.92421 D24 -0.23636 -0.00049 0.00000 -0.07246 -0.07255 -0.30891 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.16813 -0.00015 0.00000 -0.01051 -0.01034 -2.17847 D27 2.10235 -0.00019 0.00000 -0.00830 -0.00789 2.09446 D28 -2.10235 0.00019 0.00000 0.00830 0.00789 -2.09446 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 2.16813 0.00015 0.00000 0.01051 0.01034 2.17847 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 -1.79244 -0.00013 0.00000 -0.04683 -0.04675 -1.83919 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.79344 -0.00055 0.00000 0.00902 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 0.05209 -1.64987 D39 3.09358 -0.00026 0.00000 -0.00736 -0.00715 3.08643 D40 0.23636 0.00049 0.00000 0.07246 0.07255 0.30891 D41 -0.51434 0.00014 0.00000 -0.06761 -0.06711 -0.58146 D42 2.91162 0.00089 0.00000 0.01222 0.01259 2.92421 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.79244 0.00013 0.00000 0.04683 0.04675 1.83919 D45 -1.79344 0.00055 0.00000 -0.00902 -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 1.69127 -0.00090 0.00000 -0.04226 -0.04189 1.64938 D50 -2.89741 -0.00005 0.00000 -0.02638 -0.02599 -2.92340 D51 -0.25737 -0.00074 0.00000 -0.05165 -0.05154 -0.30891 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.82196 -0.00099 0.00000 -0.01834 -0.01872 -1.84067 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 0.095157 0.001800 NO RMS Displacement 0.024964 0.001200 NO Predicted change in Energy=-5.702825D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177087 1.220490 1.109104 2 6 0 -0.412829 -0.000013 1.429118 3 6 0 0.177142 -1.220532 1.110502 4 6 0 0.177142 -1.220532 -1.110502 5 6 0 -0.412829 -0.000013 -1.429118 6 6 0 0.177087 1.220490 -1.109104 7 1 0 1.260877 1.300251 1.116688 8 1 0 -0.344971 2.147334 1.331988 9 1 0 -1.487477 0.000007 1.617803 10 1 0 1.260956 -1.300226 1.117343 11 1 0 -0.344720 -2.147268 1.334369 12 1 0 -0.344720 -2.147268 -1.334369 13 1 0 1.260956 -1.300226 -1.117343 14 1 0 -1.487477 0.000007 -1.617803 15 1 0 1.260877 1.300251 -1.116688 16 1 0 -0.344971 2.147334 -1.331988 --------------------------------------------------------------------- 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 2.218209 2.877533 3.299278 2.441022 1.392852 7 H 1.086747 2.142333 2.743878 3.534007 3.312568 8 H 1.086859 2.150613 3.415286 4.192956 3.498486 9 H 2.125823 1.091086 2.125564 3.421157 3.230881 10 H 2.743875 2.142269 1.086762 2.478769 3.313091 11 H 3.415380 2.150424 1.086875 2.666191 3.500315 12 H 4.193404 3.500315 2.666191 1.086875 2.150424 13 H 3.533532 3.313091 2.478769 1.086762 2.142269 14 H 3.419996 3.230881 3.421157 2.125564 1.091086 15 H 2.476916 3.312568 3.534007 2.743878 2.142333 16 H 2.662802 3.498486 4.192956 3.415286 2.150613 6 7 8 9 10 6 C 0.000000 7 H 2.476916 0.000000 8 H 2.662802 1.828292 0.000000 9 H 3.419996 3.081428 2.449087 0.000000 10 H 3.533532 2.600477 3.809297 3.081388 0.000000 11 H 4.193404 3.809293 4.294603 2.448881 1.828327 12 H 3.415380 4.524490 5.055004 3.825180 3.050667 13 H 2.743875 3.428319 4.523703 4.089683 2.234685 14 H 2.125823 4.089196 3.823297 3.235605 4.089683 15 H 1.086747 2.233377 3.048329 4.089196 3.428319 16 H 1.086859 3.048329 2.663976 3.823297 4.523703 11 12 13 14 15 11 H 0.000000 12 H 2.668738 0.000000 13 H 3.050667 1.828327 0.000000 14 H 3.825180 2.448881 3.081388 0.000000 15 H 4.524490 3.809293 2.600477 3.081428 0.000000 16 H 5.055004 4.294603 3.809297 2.449087 1.828292 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 -1.261208 -1.300233 1.116688 8 1 0 0.344621 -2.147352 1.331988 9 1 0 1.487175 -0.000050 1.617803 10 1 0 -1.261229 1.300244 1.117343 11 1 0 0.344467 2.147250 1.334369 12 1 0 0.344467 2.147250 -1.334369 13 1 0 -1.261229 1.300244 -1.117343 14 1 0 1.487175 -0.000050 -1.617803 15 1 0 -1.261208 -1.300233 -1.116688 16 1 0 0.344621 -2.147352 -1.331988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4391919 3.5453773 2.2712250 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 224.8846265817 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975402 0.000000 0.000000 0.220435 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=28029954. 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) = -234.543081051 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 -0.000066398 -0.000006968 -0.000592875 2 6 0.000137756 -0.000107613 0.000491883 3 6 -0.000089994 0.000100660 -0.000259905 4 6 -0.000089994 0.000100660 0.000259905 5 6 0.000137756 -0.000107613 -0.000491883 6 6 -0.000066398 -0.000006968 0.000592875 7 1 0.000018004 0.000003010 -0.000046843 8 1 0.000017437 0.000016150 0.000038229 9 1 -0.000030149 0.000003058 -0.000178260 10 1 0.000008816 0.000006607 -0.000114647 11 1 0.000004527 -0.000014904 -0.000031894 12 1 0.000004527 -0.000014904 0.000031894 13 1 0.000008816 0.000006607 0.000114647 14 1 -0.000030149 0.000003058 0.000178260 15 1 0.000018004 0.000003010 0.000046843 16 1 0.000017437 0.000016150 -0.000038229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592875 RMS 0.000178655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273391 RMS 0.000048543 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 --- -0.03987 0.00197 0.00563 0.00601 0.01036 Eigenvalues --- 0.01241 0.01426 0.01616 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 --- 0.37598 0.37722 0.38519 0.38609 0.38735 Eigenvalues --- 0.38801 0.38820 0.38873 0.40197 0.42249 Eigenvalues --- 0.46035 0.54723 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D53 D16 1 -0.53838 0.47397 -0.23234 -0.14790 0.14790 D44 D34 D21 D39 D40 1 -0.14281 0.14281 0.12672 -0.12672 -0.11055 RFO step: Lambda0=7.777078440D-07 Lambda=-2.69341840D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393170 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 1.78D-08 for atom 15. 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 2.05366 0.00002 0.00000 0.00020 0.00020 2.05386 R4 2.05387 0.00001 0.00000 0.00026 0.00026 2.05413 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 2.05368 0.00001 0.00000 0.00017 0.00017 2.05385 R9 2.05390 0.00000 0.00000 0.00021 0.00021 2.05411 R10 2.63157 -0.00009 0.00000 0.00153 0.00153 2.63310 R11 2.05390 0.00000 0.00000 0.00021 0.00021 2.05411 R12 2.05368 0.00001 0.00000 0.00017 0.00017 2.05385 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 -0.01519 -0.01519 4.20528 R18 4.22294 -0.00013 0.00000 -0.02067 -0.02066 4.20228 A1 1.80262 0.00003 0.00000 0.00371 0.00371 1.80634 A2 2.07726 -0.00002 0.00000 -0.00125 -0.00126 2.07600 A3 2.09059 0.00000 0.00000 -0.00100 -0.00101 2.08957 A4 1.57777 0.00003 0.00000 0.00170 0.00170 1.57948 A5 1.77733 -0.00001 0.00000 0.00216 0.00216 1.77950 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 2.07755 -0.00001 0.00000 -0.00204 -0.00207 2.07548 A12 2.09067 0.00001 0.00000 -0.00123 -0.00125 2.08942 A13 1.57709 0.00001 0.00000 0.00296 0.00297 1.58006 A14 1.77825 -0.00003 0.00000 0.00112 0.00112 1.77937 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 1.77825 -0.00003 0.00000 0.00112 0.00112 1.77937 A18 1.57709 0.00001 0.00000 0.00296 0.00297 1.58006 A19 2.09067 0.00001 0.00000 -0.00123 -0.00125 2.08942 A20 2.07755 -0.00001 0.00000 -0.00204 -0.00207 2.07548 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 1.57777 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 1.56450 -0.00001 0.00000 -0.00296 -0.00297 1.56154 A33 1.56450 -0.00001 0.00000 -0.00296 -0.00297 1.56154 A34 1.56382 -0.00003 0.00000 -0.00170 -0.00170 1.56212 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 -0.58227 -0.00008 0.00000 -0.01278 -0.01278 -0.59505 D4 2.92340 0.00002 0.00000 -0.00035 -0.00035 2.92304 D5 3.08642 -0.00001 0.00000 -0.00408 -0.00408 3.08234 D6 0.30891 0.00008 0.00000 0.00834 0.00834 0.31725 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 2.09449 -0.00001 0.00000 -0.00029 -0.00029 2.09420 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01030 0.00000 0.00000 0.00109 0.00110 -2.00921 D13 -2.17839 -0.00001 0.00000 -0.00138 -0.00139 -2.17978 D14 2.01030 0.00000 0.00000 -0.00109 -0.00110 2.00921 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.84067 0.00006 0.00000 0.00507 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 0.58146 0.00005 0.00000 0.01422 0.01421 0.59566 D21 -3.08643 0.00005 0.00000 0.00310 0.00310 -3.08333 D22 1.64987 -0.00007 0.00000 -0.00448 -0.00448 1.64540 D23 -2.92421 -0.00005 0.00000 0.00177 0.00176 -2.92245 D24 -0.30891 -0.00005 0.00000 -0.00935 -0.00934 -0.31825 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.17847 -0.00001 0.00000 -0.00151 -0.00151 -2.17999 D27 2.09446 -0.00001 0.00000 -0.00049 -0.00048 2.09397 D28 -2.09446 0.00001 0.00000 0.00049 0.00048 -2.09397 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 2.17847 0.00001 0.00000 0.00151 0.00151 2.17999 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 3.08643 -0.00005 0.00000 -0.00310 -0.00310 3.08333 D40 0.30891 0.00005 0.00000 0.00935 0.00934 0.31825 D41 -0.58146 -0.00005 0.00000 -0.01422 -0.01421 -0.59566 D42 2.92421 0.00005 0.00000 -0.00177 -0.00176 2.92245 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 0.01278 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 -2.92304 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 -1.84067 -0.00006 0.00000 -0.00507 -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=-1.313411D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176616 1.220033 1.103234 2 6 0 -0.411966 -0.000023 1.428332 3 6 0 0.176605 -1.220052 1.101811 4 6 0 0.176605 -1.220052 -1.101811 5 6 0 -0.411966 -0.000023 -1.428332 6 6 0 0.176616 1.220033 -1.103234 7 1 0 1.260462 1.300293 1.112669 8 1 0 -0.344675 2.146910 1.328447 9 1 0 -1.486937 -0.000002 1.615361 10 1 0 1.260460 -1.300065 1.111876 11 1 0 -0.344501 -2.147051 1.326893 12 1 0 -0.344501 -2.147051 -1.326893 13 1 0 1.260460 -1.300065 -1.111876 14 1 0 -1.486937 -0.000002 -1.615361 15 1 0 1.260462 1.300293 -1.112669 16 1 0 -0.344675 2.146910 -1.328447 --------------------------------------------------------------------- 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 1.086855 2.141841 2.743539 3.525735 3.308251 8 H 1.086999 2.150309 3.414606 4.185012 3.494808 9 H 2.125598 1.091120 2.125942 3.411586 3.227945 10 H 2.743299 2.141790 1.086851 2.466081 3.307533 11 H 3.414504 2.150481 1.086986 2.651317 3.493643 12 H 4.185013 3.493643 2.651317 1.086986 2.150481 13 H 3.525950 3.307533 2.466081 1.086851 2.141790 14 H 3.412719 3.227945 3.411586 2.125942 1.091120 15 H 2.468073 3.308251 3.525735 2.743539 2.141841 16 H 2.654038 3.494808 4.185012 3.414606 2.150309 6 7 8 9 10 6 C 0.000000 7 H 2.468073 0.000000 8 H 2.654038 1.827508 0.000000 9 H 3.412719 3.080855 2.448738 0.000000 10 H 3.525950 2.600359 3.808543 3.080885 0.000000 11 H 4.185013 3.808671 4.293961 2.449120 1.827435 12 H 3.414504 4.517914 5.048656 3.817307 3.039881 13 H 2.743299 3.422055 4.518105 4.083647 2.223752 14 H 2.125598 4.084252 3.818377 3.230721 4.083647 15 H 1.086855 2.225337 3.041754 4.084252 3.422055 16 H 1.086999 3.041754 2.656894 3.818377 4.518105 11 12 13 14 15 11 H 0.000000 12 H 2.653786 0.000000 13 H 3.039881 1.827435 0.000000 14 H 3.817307 2.449120 3.080885 0.000000 15 H 4.517914 3.808671 2.600359 3.080855 0.000000 16 H 5.048656 4.293961 3.808543 2.448738 1.827508 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 -1.260789 -1.300306 1.112669 8 1 0 0.344351 -2.146916 1.328447 9 1 0 1.486604 0.000001 1.615361 10 1 0 -1.260799 1.300052 1.111876 11 1 0 0.344159 2.147045 1.326893 12 1 0 0.344159 2.147045 -1.326893 13 1 0 -1.260799 1.300052 -1.111876 14 1 0 1.486604 0.000001 -1.615361 15 1 0 -1.260789 -1.300306 -1.112669 16 1 0 0.344351 -2.146916 -1.328447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429104 3.5698934 2.2815364 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 225.1841380496 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: "chk.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=28029954. 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 -0.000004748 0.000002182 0.000188687 2 6 -0.000040155 0.000123708 0.000037730 3 6 0.000047977 -0.000092749 -0.000125985 4 6 0.000047977 -0.000092749 0.000125985 5 6 -0.000040155 0.000123708 -0.000037730 6 6 -0.000004748 0.000002182 -0.000188687 7 1 -0.000008406 -0.000005515 -0.000021570 8 1 0.000007305 -0.000005718 0.000002427 9 1 -0.000007768 -0.000009234 -0.000018566 10 1 -0.000003213 -0.000012804 0.000051812 11 1 0.000009007 0.000000131 0.000034567 12 1 0.000009007 0.000000131 -0.000034567 13 1 -0.000003213 -0.000012804 -0.000051812 14 1 -0.000007768 -0.000009234 0.000018566 15 1 -0.000008406 -0.000005515 0.000021570 16 1 0.000007305 -0.000005718 -0.000002427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188687 RMS 0.000059871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125104 RMS 0.000022866 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 0.17666 0.32740 0.33750 Eigenvalues --- 0.37598 0.37710 0.38519 0.38603 0.38735 Eigenvalues --- 0.38803 0.38820 0.38869 0.40214 0.42249 Eigenvalues --- 0.46035 0.54568 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D44 D34 1 0.51610 -0.50905 0.17819 0.15629 -0.15629 D53 D16 D20 D41 D40 1 0.14853 -0.14853 0.11636 -0.11636 0.11100 RFO step: Lambda0=6.722537205D-07 Lambda=-5.84472246D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068150 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 7.35D-09 for atom 13. 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 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R4 2.05413 -0.00001 0.00000 -0.00003 -0.00003 2.05410 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 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05384 R9 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R10 2.63310 0.00013 0.00000 -0.00027 -0.00027 2.63283 R11 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R12 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05384 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 0.00131 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 2.07600 0.00001 0.00000 -0.00011 -0.00011 2.07589 A3 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A4 1.57948 -0.00002 0.00000 0.00017 0.00017 1.57965 A5 1.77950 0.00001 0.00000 -0.00007 -0.00007 1.77942 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 2.07548 0.00000 0.00000 0.00039 0.00039 2.07588 A12 2.08942 -0.00001 0.00000 0.00017 0.00017 2.08959 A13 1.58006 0.00001 0.00000 -0.00041 -0.00041 1.57965 A14 1.77937 0.00001 0.00000 0.00007 0.00007 1.77945 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 1.77937 0.00001 0.00000 0.00007 0.00007 1.77945 A18 1.58006 0.00001 0.00000 -0.00041 -0.00041 1.57965 A19 2.08942 -0.00001 0.00000 0.00017 0.00017 2.08959 A20 2.07548 0.00000 0.00000 0.00039 0.00039 2.07588 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 1.56154 -0.00001 0.00000 0.00041 0.00041 1.56195 A33 1.56154 -0.00001 0.00000 0.00041 0.00041 1.56195 A34 1.56212 0.00002 0.00000 -0.00017 -0.00017 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 -0.59505 0.00002 0.00000 0.00104 0.00104 -0.59400 D4 2.92304 0.00003 0.00000 0.00039 0.00039 2.92344 D5 3.08234 0.00000 0.00000 0.00110 0.00110 3.08344 D6 0.31725 0.00000 0.00000 0.00045 0.00045 0.31770 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 2.09420 0.00000 0.00000 -0.00007 -0.00007 2.09413 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.00921 0.00000 0.00000 -0.00009 -0.00009 -2.00929 D13 -2.17978 0.00000 0.00000 0.00002 0.00002 -2.17976 D14 2.00921 0.00000 0.00000 0.00009 0.00009 2.00929 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.59566 0.00001 0.00000 -0.00166 -0.00166 0.59400 D21 -3.08333 -0.00002 0.00000 -0.00015 -0.00015 -3.08348 D22 1.64540 0.00000 0.00000 -0.00003 -0.00003 1.64537 D23 -2.92245 0.00001 0.00000 -0.00099 -0.00099 -2.92344 D24 -0.31825 -0.00002 0.00000 0.00052 0.00052 -0.31774 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.17999 0.00000 0.00000 0.00021 0.00021 -2.17977 D27 2.09397 0.00001 0.00000 0.00014 0.00014 2.09412 D28 -2.09397 -0.00001 0.00000 -0.00014 -0.00014 -2.09412 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 2.17999 0.00000 0.00000 -0.00021 -0.00021 2.17977 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 3.08333 0.00002 0.00000 0.00015 0.00015 3.08348 D40 0.31825 0.00002 0.00000 -0.00052 -0.00052 0.31774 D41 -0.59566 -0.00001 0.00000 0.00166 0.00166 -0.59400 D42 2.92245 -0.00001 0.00000 0.00099 0.00099 2.92344 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 -2.92304 -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 0.003137 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy= 4.389780D-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 -0.412115 -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 -0.412115 -0.000010 -1.428513 6 6 0 0.176636 1.220138 -1.103399 7 1 0 1.260483 1.300232 1.113016 8 1 0 -0.344594 2.147048 1.328530 9 1 0 -1.487180 -0.000035 1.615028 10 1 0 1.260567 -1.300137 1.113015 11 1 0 -0.344446 -2.147068 1.328553 12 1 0 -0.344446 -2.147068 -1.328553 13 1 0 1.260567 -1.300137 -1.113015 14 1 0 -1.487180 -0.000035 -1.615028 15 1 0 1.260483 1.300232 -1.113016 16 1 0 -0.344594 2.147048 -1.328530 --------------------------------------------------------------------- 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 1.086845 2.141904 2.743511 3.526930 3.308714 8 H 1.086981 2.150445 3.414719 4.186153 3.495097 9 H 2.125763 1.091124 2.125777 3.412768 3.227833 10 H 2.743499 2.141900 1.086845 2.468525 3.308710 11 H 3.414718 2.150449 1.086981 2.654280 3.495119 12 H 4.186167 3.495119 2.654280 1.086981 2.150449 13 H 3.526923 3.308710 2.468525 1.086845 2.141900 14 H 3.412763 3.227833 3.412768 2.125777 1.091124 15 H 2.468529 3.308714 3.526930 2.743511 2.141904 16 H 2.654265 3.495097 4.186153 3.414719 2.150445 6 7 8 9 10 6 C 0.000000 7 H 2.468529 0.000000 8 H 2.654265 1.827516 0.000000 9 H 3.412763 3.080967 2.448989 0.000000 10 H 3.526923 2.600370 3.808684 3.080973 0.000000 11 H 4.186167 3.808692 4.294116 2.449012 1.827516 12 H 3.414718 4.518953 5.049706 3.818411 3.042140 13 H 2.743499 3.423030 4.518935 4.084433 2.226030 14 H 2.125763 4.084430 3.818376 3.230055 4.084433 15 H 1.086845 2.226032 3.042124 4.084430 3.423030 16 H 1.086981 3.042124 2.657060 3.818376 4.518935 11 12 13 14 15 11 H 0.000000 12 H 2.657106 0.000000 13 H 3.042140 1.827516 0.000000 14 H 3.818411 2.449012 3.080973 0.000000 15 H 4.518953 3.808692 2.600370 3.080967 0.000000 16 H 5.049706 4.294116 3.808684 2.448989 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 -1.260862 -1.300190 1.113016 8 1 0 0.344189 -2.147056 1.328530 9 1 0 1.486842 -0.000010 1.615028 10 1 0 -1.260863 1.300180 1.113015 11 1 0 0.344177 2.147060 1.328553 12 1 0 0.344177 2.147060 -1.328553 13 1 0 -1.260863 1.300180 -1.113015 14 1 0 1.486842 -0.000010 -1.615028 15 1 0 -1.260862 -1.300190 -1.113016 16 1 0 0.344189 -2.147056 -1.328530 --------------------------------------------------------------------- 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 225.1421121853 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: "chk.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=28029954. 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 -0.000001715 -0.000002007 0.000002182 2 6 0.000005660 -0.000000552 -0.000002788 3 6 -0.000001885 0.000004201 0.000001786 4 6 -0.000001885 0.000004201 -0.000001786 5 6 0.000005660 -0.000000552 0.000002788 6 6 -0.000001715 -0.000002007 -0.000002182 7 1 -0.000000985 -0.000000720 -0.000001389 8 1 0.000000035 -0.000001062 -0.000000194 9 1 0.000000548 -0.000001009 -0.000001186 10 1 -0.000001316 0.000000168 -0.000001208 11 1 -0.000000342 0.000000981 -0.000001253 12 1 -0.000000342 0.000000981 0.000001253 13 1 -0.000001316 0.000000168 0.000001208 14 1 0.000000548 -0.000001009 0.000001186 15 1 -0.000000985 -0.000000720 0.000001389 16 1 0.000000035 -0.000001062 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005660 RMS 0.000001930 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 0.02914 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 0.33750 Eigenvalues --- 0.37598 0.37684 0.38511 0.38572 0.38735 Eigenvalues --- 0.38805 0.38820 0.38870 0.40230 0.42249 Eigenvalues --- 0.46035 0.54289 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D44 D34 1 0.53053 -0.49222 0.18656 0.15317 -0.15317 D53 D16 D23 D42 D20 1 0.15095 -0.15095 0.11409 -0.11409 0.11366 RFO step: Lambda0=1.567830241D-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 1.14D-08 for atom 15. 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 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R4 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 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 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R9 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R10 2.63283 -0.00001 0.00000 -0.00001 -0.00001 2.63282 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R12 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 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 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A3 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A4 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57964 A5 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 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 2.07588 0.00000 0.00000 0.00001 0.00001 2.07588 A12 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A13 1.57965 0.00000 0.00000 -0.00002 -0.00002 1.57963 A14 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77943 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 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77943 A18 1.57965 0.00000 0.00000 -0.00002 -0.00002 1.57963 A19 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A20 2.07588 0.00000 0.00000 0.00001 0.00001 2.07588 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 0.00002 0.00002 1.56196 A33 1.56195 0.00000 0.00000 0.00002 0.00002 1.56196 A34 1.56195 0.00000 0.00000 0.00001 0.00001 1.56195 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 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59400 D4 2.92344 0.00000 0.00000 0.00002 0.00002 2.92346 D5 3.08344 0.00000 0.00000 -0.00001 -0.00001 3.08344 D6 0.31770 0.00000 0.00000 0.00000 0.00000 0.31770 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 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D13 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D14 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59399 D21 -3.08348 0.00000 0.00000 0.00003 0.00003 -3.08345 D22 1.64537 0.00000 0.00000 -0.00001 -0.00001 1.64536 D23 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D24 -0.31774 0.00000 0.00000 0.00002 0.00002 -0.31772 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D27 2.09412 0.00000 0.00000 0.00001 0.00001 2.09412 D28 -2.09412 0.00000 0.00000 -0.00001 -0.00001 -2.09412 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 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 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 3.08348 0.00000 0.00000 -0.00003 -0.00003 3.08345 D40 0.31774 0.00000 0.00000 -0.00002 -0.00002 0.31772 D41 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59399 D42 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 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=-3.607572D-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) 1.0868 -DE/DX = 0.0 ! ! R4 R(1,8) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2068 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0868 -DE/DX = 0.0 ! ! R9 R(3,11) 1.087 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,12) 1.087 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,16) 1.087 -DE/DX = 0.0 ! ! R17 R(7,15) 2.226 -DE/DX = 0.0 ! ! R18 R(10,13) 2.226 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4946 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9397 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.7248 -DE/DX = 0.0 ! ! A4 A(6,1,7) 90.507 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.9534 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.4264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2692 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.1466 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.1475 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4947 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.9389 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.7248 -DE/DX = 0.0 ! ! A13 A(4,3,10) 90.5071 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.9548 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.4264 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4947 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.9548 -DE/DX = 0.0 ! ! A18 A(3,4,13) 90.5071 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.7248 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.9389 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.4264 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2692 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.1475 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.1466 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4946 -DE/DX = 0.0 ! ! A26 A(1,6,15) 90.507 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.9534 -DE/DX = 0.0 ! ! A28 A(5,6,15) 118.9397 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.7248 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.4264 -DE/DX = 0.0 ! ! A31 A(1,7,15) 89.493 -DE/DX = 0.0 ! ! A32 A(3,10,13) 89.4929 -DE/DX = 0.0 ! ! A33 A(4,13,10) 89.4929 -DE/DX = 0.0 ! ! A34 A(6,15,7) 89.493 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1929 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -94.2727 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -34.0339 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 167.5006 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 176.6684 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 18.2028 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -119.9848 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 124.8911 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 119.9848 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 0.0 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) -115.1241 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 115.1241 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 0.0 -DE/DX = 0.0 ! ! D16 D(2,1,7,15) 105.7567 -DE/DX = 0.0 ! ! D17 D(6,1,7,15) 0.0 -DE/DX = 0.0 ! ! D18 D(8,1,7,15) -103.3857 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1929 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 34.0338 -DE/DX = 0.0 ! ! D21 D(1,2,3,11) -176.6703 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 94.2725 -DE/DX = 0.0 ! ! D23 D(9,2,3,10) -167.5009 -DE/DX = 0.0 ! ! D24 D(9,2,3,11) -18.2049 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) -124.8918 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) 119.984 -DE/DX = 0.0 ! ! D28 D(10,3,4,5) -119.984 -DE/DX = 0.0 ! ! D29 D(10,3,4,12) 115.1242 -DE/DX = 0.0 ! ! D30 D(10,3,4,13) 0.0 -DE/DX = 0.0 ! ! D31 D(11,3,4,5) 124.8918 -DE/DX = 0.0 ! ! D32 D(11,3,4,12) 0.0 -DE/DX = 0.0 ! ! D33 D(11,3,4,13) -115.1242 -DE/DX = 0.0 ! ! D34 D(2,3,10,13) -105.7568 -DE/DX = 0.0 ! ! D35 D(4,3,10,13) 0.0 -DE/DX = 0.0 ! ! D36 D(11,3,10,13) 103.3873 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1929 -DE/DX = 0.0 ! ! D38 D(3,4,5,14) -94.2725 -DE/DX = 0.0 ! ! D39 D(12,4,5,6) 176.6703 -DE/DX = 0.0 ! ! D40 D(12,4,5,14) 18.2049 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) -34.0338 -DE/DX = 0.0 ! ! D42 D(13,4,5,14) 167.5009 -DE/DX = 0.0 ! ! D43 D(3,4,13,10) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,13,10) 105.7568 -DE/DX = 0.0 ! ! D45 D(12,4,13,10) -103.3873 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1929 -DE/DX = 0.0 ! ! D47 D(4,5,6,15) 34.0339 -DE/DX = 0.0 ! ! D48 D(4,5,6,16) -176.6684 -DE/DX = 0.0 ! ! D49 D(14,5,6,1) 94.2727 -DE/DX = 0.0 ! ! D50 D(14,5,6,15) -167.5006 -DE/DX = 0.0 ! ! D51 D(14,5,6,16) -18.2028 -DE/DX = 0.0 ! ! D52 D(1,6,15,7) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,15,7) -105.7567 -DE/DX = 0.0 ! ! D54 D(16,6,15,7) 103.3857 -DE/DX = 0.0 ! ! D55 D(1,7,15,6) 0.0 -DE/DX = 0.0 ! ! D56 D(3,10,13,4) 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 -0.412115 -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 -0.412115 -0.000010 -1.428513 6 6 0 0.176636 1.220138 -1.103399 7 1 0 1.260483 1.300232 1.113016 8 1 0 -0.344594 2.147048 1.328530 9 1 0 -1.487180 -0.000035 1.615028 10 1 0 1.260567 -1.300137 1.113015 11 1 0 -0.344446 -2.147068 1.328553 12 1 0 -0.344446 -2.147068 -1.328553 13 1 0 1.260567 -1.300137 -1.113015 14 1 0 -1.487180 -0.000035 -1.615028 15 1 0 1.260483 1.300232 -1.113016 16 1 0 -0.344594 2.147048 -1.328530 --------------------------------------------------------------------- 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 1.086845 2.141904 2.743511 3.526930 3.308714 8 H 1.086981 2.150445 3.414719 4.186153 3.495097 9 H 2.125763 1.091124 2.125777 3.412768 3.227833 10 H 2.743499 2.141900 1.086845 2.468525 3.308710 11 H 3.414718 2.150449 1.086981 2.654280 3.495119 12 H 4.186167 3.495119 2.654280 1.086981 2.150449 13 H 3.526923 3.308710 2.468525 1.086845 2.141900 14 H 3.412763 3.227833 3.412768 2.125777 1.091124 15 H 2.468529 3.308714 3.526930 2.743511 2.141904 16 H 2.654265 3.495097 4.186153 3.414719 2.150445 6 7 8 9 10 6 C 0.000000 7 H 2.468529 0.000000 8 H 2.654265 1.827516 0.000000 9 H 3.412763 3.080967 2.448989 0.000000 10 H 3.526923 2.600370 3.808684 3.080973 0.000000 11 H 4.186167 3.808692 4.294116 2.449012 1.827516 12 H 3.414718 4.518953 5.049706 3.818411 3.042140 13 H 2.743499 3.423030 4.518935 4.084433 2.226030 14 H 2.125763 4.084430 3.818376 3.230055 4.084433 15 H 1.086845 2.226032 3.042124 4.084430 3.423030 16 H 1.086981 3.042124 2.657060 3.818376 4.518935 11 12 13 14 15 11 H 0.000000 12 H 2.657106 0.000000 13 H 3.042140 1.827516 0.000000 14 H 3.818411 2.449012 3.080973 0.000000 15 H 4.518953 3.808692 2.600370 3.080967 0.000000 16 H 5.049706 4.294116 3.808684 2.448989 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 -1.260862 -1.300190 1.113016 8 1 0 0.344189 -2.147056 1.328530 9 1 0 1.486842 -0.000010 1.615028 10 1 0 -1.260863 1.300180 1.113015 11 1 0 0.344177 2.147060 1.328553 12 1 0 0.344177 2.147060 -1.328553 13 1 0 -1.260863 1.300180 -1.113015 14 1 0 1.486842 -0.000010 -1.615028 15 1 0 -1.260862 -1.300190 -1.113016 16 1 0 0.344189 -2.147056 -1.328530 --------------------------------------------------------------------- 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 0.370465 -0.035404 -0.008937 0.001182 -0.001341 -0.013105 8 H 0.364836 -0.025870 0.005211 0.000207 0.000374 -0.007180 9 H -0.054237 0.377110 -0.054236 0.000339 -0.001128 0.000339 10 H -0.008937 -0.035404 0.370465 -0.013105 -0.001341 0.001182 11 H 0.005211 -0.025870 0.364836 -0.007180 0.000374 0.000207 12 H 0.000207 0.000374 -0.007180 0.364836 -0.025870 0.005211 13 H 0.001182 -0.001341 -0.013105 0.370465 -0.035404 -0.008937 14 H 0.000339 -0.001128 0.000339 -0.054236 0.377110 -0.054237 15 H -0.013105 -0.001341 0.001182 -0.008937 -0.035404 0.370465 16 H -0.007180 0.000374 0.000207 0.005211 -0.025870 0.364836 7 8 9 10 11 12 1 C 0.370465 0.364836 -0.054237 -0.008937 0.005211 0.000207 2 C -0.035404 -0.025870 0.377110 -0.035404 -0.025870 0.000374 3 C -0.008937 0.005211 -0.054236 0.370465 0.364836 -0.007180 4 C 0.001182 0.000207 0.000339 -0.013105 -0.007180 0.364836 5 C -0.001341 0.000374 -0.001128 -0.001341 0.000374 -0.025870 6 C -0.013105 -0.007180 0.000339 0.001182 0.000207 0.005211 7 H 0.575627 -0.041539 0.005751 0.005001 -0.000054 -0.000008 8 H -0.041539 0.567531 -0.007038 -0.000054 -0.000208 -0.000002 9 H 0.005751 -0.007038 0.617633 0.005751 -0.007038 0.000054 10 H 0.005001 -0.000054 0.005751 0.575628 -0.041538 0.000861 11 H -0.000054 -0.000208 -0.007038 -0.041538 0.567531 -0.001470 12 H -0.000008 -0.000002 0.000054 0.000861 -0.001470 0.567531 13 H -0.000173 -0.000008 -0.000051 -0.003858 0.000861 -0.041538 14 H -0.000051 0.000054 -0.000315 -0.000051 0.000054 -0.007038 15 H -0.003858 0.000861 -0.000051 -0.000173 -0.000008 -0.000054 16 H 0.000861 -0.001470 0.000054 -0.000008 -0.000002 -0.000208 13 14 15 16 1 C 0.001182 0.000339 -0.013105 -0.007180 2 C -0.001341 -0.001128 -0.001341 0.000374 3 C -0.013105 0.000339 0.001182 0.000207 4 C 0.370465 -0.054236 -0.008937 0.005211 5 C -0.035404 0.377110 -0.035404 -0.025870 6 C -0.008937 -0.054237 0.370465 0.364836 7 H -0.000173 -0.000051 -0.003858 0.000861 8 H -0.000008 0.000054 0.000861 -0.001470 9 H -0.000051 -0.000315 -0.000051 0.000054 10 H -0.003858 -0.000051 -0.000173 -0.000008 11 H 0.000861 0.000054 -0.000008 -0.000002 12 H -0.041538 -0.007038 -0.000054 -0.000208 13 H 0.575628 0.005751 0.005001 -0.000054 14 H 0.005751 0.617633 0.005751 -0.007038 15 H 0.005001 0.005751 0.575627 -0.041539 16 H -0.000054 -0.007038 -0.041539 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 0.145582 8 H 0.144295 9 H 0.117064 10 H 0.145582 11 H 0.144295 12 H 0.144295 13 H 0.145582 14 H 0.117064 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= 2.251421121853D+02 E-N=-9.924316231293D+02 KE= 2.321693693325D+02 Symmetry A' KE= 1.160491761422D+02 Symmetry A" KE= 1.161201931903D+02 1\1\GINC-CX1-29-9-3\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\13-Mar-2014\ 0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity\\op timisation_boatTS_631g\\0,1\C,0.1766363275,1.220138319,1.1033989671\C, -0.4121151278,-0.0000098637,1.4285133188\C,0.1767134668,-1.2201252723, 1.1033955464\C,0.1767134668,-1.2201252723,-1.1033955464\C,-0.412115127 8,-0.0000098637,-1.4285133188\C,0.1766363275,1.220138319,-1.1033989671 \H,1.2604829659,1.3002322046,1.1130160893\H,-0.3445941571,2.1470480896 ,1.3285300157\H,-1.487179773,-0.0000347059,1.6150277452\H,1.2605667281 ,-1.3001374172,1.1130149778\H,-0.3444464239,-2.1470683231,1.3285529913 \H,-0.3444464239,-2.1470683231,-1.3285529913\H,1.2605667281,-1.3001374 172,-1.1130149778\H,-1.487179773,-0.0000347059,-1.6150277452\H,1.26048 29659,1.3002322046,-1.1130160893\H,-0.3445941571,2.1470480896,-1.32853 00157\\Version=ES64L-G09RevD.01\State=1-A'\HF=-234.5430931\RMSD=5.066e -09\RMSF=1.930e-06\Dipole=0.024109,0.0000079,0.\Quadrupole=1.692499,1. 7241308,-3.4166299,-0.0000146,0.,0.\PG=CS [X(C6H10)]\\@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 7 minutes 56.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 12:09:49 2014. 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: "chk.chk" ------------------------ optimisation_boatTS_631g ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1766363275,1.220138319,1.1033989671 C,0,-0.4121151278,-0.0000098637,1.4285133188 C,0,0.1767134668,-1.2201252723,1.1033955464 C,0,0.1767134668,-1.2201252723,-1.1033955464 C,0,-0.4121151278,-0.0000098637,-1.4285133188 C,0,0.1766363275,1.220138319,-1.1033989671 H,0,1.2604829659,1.3002322046,1.1130160893 H,0,-0.3445941571,2.1470480896,1.3285300157 H,0,-1.487179773,-0.0000347059,1.6150277452 H,0,1.2605667281,-1.3001374172,1.1130149778 H,0,-0.3444464239,-2.1470683231,1.3285529913 H,0,-0.3444464239,-2.1470683231,-1.3285529913 H,0,1.2605667281,-1.3001374172,-1.1130149778 H,0,-1.487179773,-0.0000347059,-1.6150277452 H,0,1.2604829659,1.3002322046,-1.1130160893 H,0,-0.3445941571,2.1470480896,-1.3285300157 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) 1.0868 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.087 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2068 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0868 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.087 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.087 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.087 calculate D2E/DX2 analytically ! ! R17 R(7,15) 2.226 calculate D2E/DX2 analytically ! ! R18 R(10,13) 2.226 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4946 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.9397 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 119.7248 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 90.507 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 101.9534 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.4264 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2692 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.1466 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.1475 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4947 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.9389 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 119.7248 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 90.5071 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.9548 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.4264 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4947 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 101.9548 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 90.5071 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 119.7248 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 118.9389 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.4264 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2692 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.1475 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.1466 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4946 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 90.507 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 101.9534 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 118.9397 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.7248 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.4264 calculate D2E/DX2 analytically ! ! A31 A(1,7,15) 89.493 calculate D2E/DX2 analytically ! ! A32 A(3,10,13) 89.4929 calculate D2E/DX2 analytically ! ! A33 A(4,13,10) 89.4929 calculate D2E/DX2 analytically ! ! A34 A(6,15,7) 89.493 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1929 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -94.2727 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -34.0339 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 167.5006 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 176.6684 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) 18.2028 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) -119.9848 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 124.8911 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 119.9848 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) 0.0 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) -115.1241 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) -124.8911 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) 115.1241 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,15) 105.7567 calculate D2E/DX2 analytically ! ! D17 D(6,1,7,15) 0.0 calculate D2E/DX2 analytically ! ! D18 D(8,1,7,15) -103.3857 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.1929 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) 34.0338 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,11) -176.6703 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) 94.2725 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,10) -167.5009 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,11) -18.2049 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) -124.8918 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) 119.984 calculate D2E/DX2 analytically ! ! D28 D(10,3,4,5) -119.984 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,12) 115.1242 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,5) 124.8918 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,13) -115.1242 calculate D2E/DX2 analytically ! ! D34 D(2,3,10,13) -105.7568 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(11,3,10,13) 103.3873 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.1929 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,14) -94.2725 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,6) 176.6703 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,14) 18.2049 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) -34.0338 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,14) 167.5009 calculate D2E/DX2 analytically ! ! D43 D(3,4,13,10) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,13,10) 105.7568 calculate D2E/DX2 analytically ! ! D45 D(12,4,13,10) -103.3873 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.1929 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,15) 34.0339 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,16) -176.6684 calculate D2E/DX2 analytically ! ! D49 D(14,5,6,1) 94.2727 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,15) -167.5006 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,16) -18.2028 calculate D2E/DX2 analytically ! ! D52 D(1,6,15,7) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,15,7) -105.7567 calculate D2E/DX2 analytically ! ! D54 D(16,6,15,7) 103.3857 calculate D2E/DX2 analytically ! ! D55 D(1,7,15,6) 0.0 calculate D2E/DX2 analytically ! ! D56 D(3,10,13,4) 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 -0.412115 -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 -0.412115 -0.000010 -1.428513 6 6 0 0.176636 1.220138 -1.103399 7 1 0 1.260483 1.300232 1.113016 8 1 0 -0.344594 2.147048 1.328530 9 1 0 -1.487180 -0.000035 1.615028 10 1 0 1.260567 -1.300137 1.113015 11 1 0 -0.344446 -2.147068 1.328553 12 1 0 -0.344446 -2.147068 -1.328553 13 1 0 1.260567 -1.300137 -1.113015 14 1 0 -1.487180 -0.000035 -1.615028 15 1 0 1.260483 1.300232 -1.113016 16 1 0 -0.344594 2.147048 -1.328530 --------------------------------------------------------------------- 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 1.086845 2.141904 2.743511 3.526930 3.308714 8 H 1.086981 2.150445 3.414719 4.186153 3.495097 9 H 2.125763 1.091124 2.125777 3.412768 3.227833 10 H 2.743499 2.141900 1.086845 2.468525 3.308710 11 H 3.414718 2.150449 1.086981 2.654280 3.495119 12 H 4.186167 3.495119 2.654280 1.086981 2.150449 13 H 3.526923 3.308710 2.468525 1.086845 2.141900 14 H 3.412763 3.227833 3.412768 2.125777 1.091124 15 H 2.468529 3.308714 3.526930 2.743511 2.141904 16 H 2.654265 3.495097 4.186153 3.414719 2.150445 6 7 8 9 10 6 C 0.000000 7 H 2.468529 0.000000 8 H 2.654265 1.827516 0.000000 9 H 3.412763 3.080967 2.448989 0.000000 10 H 3.526923 2.600370 3.808684 3.080973 0.000000 11 H 4.186167 3.808692 4.294116 2.449012 1.827516 12 H 3.414718 4.518953 5.049706 3.818411 3.042140 13 H 2.743499 3.423030 4.518935 4.084433 2.226030 14 H 2.125763 4.084430 3.818376 3.230055 4.084433 15 H 1.086845 2.226032 3.042124 4.084430 3.423030 16 H 1.086981 3.042124 2.657060 3.818376 4.518935 11 12 13 14 15 11 H 0.000000 12 H 2.657106 0.000000 13 H 3.042140 1.827516 0.000000 14 H 3.818411 2.449012 3.080973 0.000000 15 H 4.518953 3.808692 2.600370 3.080967 0.000000 16 H 5.049706 4.294116 3.808684 2.448989 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 -1.260862 -1.300190 1.113016 8 1 0 0.344189 -2.147056 1.328530 9 1 0 1.486842 -0.000010 1.615028 10 1 0 -1.260863 1.300180 1.113015 11 1 0 0.344177 2.147060 1.328553 12 1 0 0.344177 2.147060 -1.328553 13 1 0 -1.260863 1.300180 -1.113015 14 1 0 1.486842 -0.000010 -1.615028 15 1 0 -1.260862 -1.300190 -1.113016 16 1 0 0.344189 -2.147056 -1.328530 --------------------------------------------------------------------- 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 225.1421121853 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: "chk.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=28029954. 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= 3.06D+01 1.29D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.24D+00 1.94D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.72D-03 1.71D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.86D-05 9.89D-04. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 2.25D-08 3.57D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 2.29D-11 1.37D-06. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 2.78D-14 4.90D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 165 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 0.370465 -0.035404 -0.008937 0.001182 -0.001341 -0.013105 8 H 0.364836 -0.025870 0.005211 0.000207 0.000374 -0.007180 9 H -0.054237 0.377110 -0.054236 0.000339 -0.001128 0.000339 10 H -0.008937 -0.035404 0.370465 -0.013105 -0.001341 0.001182 11 H 0.005211 -0.025870 0.364836 -0.007180 0.000374 0.000207 12 H 0.000207 0.000374 -0.007180 0.364836 -0.025870 0.005211 13 H 0.001182 -0.001341 -0.013105 0.370465 -0.035404 -0.008937 14 H 0.000339 -0.001128 0.000339 -0.054236 0.377110 -0.054237 15 H -0.013105 -0.001341 0.001182 -0.008937 -0.035404 0.370465 16 H -0.007180 0.000374 0.000207 0.005211 -0.025870 0.364836 7 8 9 10 11 12 1 C 0.370465 0.364836 -0.054237 -0.008937 0.005211 0.000207 2 C -0.035404 -0.025870 0.377110 -0.035404 -0.025870 0.000374 3 C -0.008937 0.005211 -0.054236 0.370465 0.364836 -0.007180 4 C 0.001182 0.000207 0.000339 -0.013105 -0.007180 0.364836 5 C -0.001341 0.000374 -0.001128 -0.001341 0.000374 -0.025870 6 C -0.013105 -0.007180 0.000339 0.001182 0.000207 0.005211 7 H 0.575627 -0.041539 0.005751 0.005001 -0.000054 -0.000008 8 H -0.041539 0.567531 -0.007038 -0.000054 -0.000208 -0.000002 9 H 0.005751 -0.007038 0.617633 0.005751 -0.007038 0.000054 10 H 0.005001 -0.000054 0.005751 0.575628 -0.041538 0.000861 11 H -0.000054 -0.000208 -0.007038 -0.041538 0.567531 -0.001470 12 H -0.000008 -0.000002 0.000054 0.000861 -0.001470 0.567531 13 H -0.000173 -0.000008 -0.000051 -0.003858 0.000861 -0.041538 14 H -0.000051 0.000054 -0.000315 -0.000051 0.000054 -0.007038 15 H -0.003858 0.000861 -0.000051 -0.000173 -0.000008 -0.000054 16 H 0.000861 -0.001470 0.000054 -0.000008 -0.000002 -0.000208 13 14 15 16 1 C 0.001182 0.000339 -0.013105 -0.007180 2 C -0.001341 -0.001128 -0.001341 0.000374 3 C -0.013105 0.000339 0.001182 0.000207 4 C 0.370465 -0.054236 -0.008937 0.005211 5 C -0.035404 0.377110 -0.035404 -0.025870 6 C -0.008937 -0.054237 0.370465 0.364836 7 H -0.000173 -0.000051 -0.003858 0.000861 8 H -0.000008 0.000054 0.000861 -0.001470 9 H -0.000051 -0.000315 -0.000051 0.000054 10 H -0.003858 -0.000051 -0.000173 -0.000008 11 H 0.000861 0.000054 -0.000008 -0.000002 12 H -0.041538 -0.007038 -0.000054 -0.000208 13 H 0.575628 0.005751 0.005001 -0.000054 14 H 0.005751 0.617633 0.005751 -0.007038 15 H 0.005001 0.005751 0.575627 -0.041539 16 H -0.000054 -0.007038 -0.041539 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 0.145582 8 H 0.144295 9 H 0.117064 10 H 0.145582 11 H 0.144295 12 H 0.144295 13 H 0.145582 14 H 0.117064 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 -0.013913 8 H -0.008570 9 H 0.004156 10 H -0.013915 11 H -0.008572 12 H -0.008572 13 H -0.013915 14 H 0.004156 15 H -0.013913 16 H -0.008570 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= 2.251421121853D+02 E-N=-9.924316237807D+02 KE= 2.321693694953D+02 Symmetry A' KE= 1.160491762159D+02 Symmetry A" KE= 1.161201932793D+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 -0.0009 -0.0004 0.0006 15.5105 Low frequencies --- 17.6815 135.5925 261.6386 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5198100 1.2077650 4.5736068 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 -- -530.2990 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 0.03 -0.15 0.17 -0.22 0.11 -0.01 0.02 0.14 8 1 0.02 -0.01 0.20 0.33 0.04 -0.04 -0.01 -0.02 0.28 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 -0.01 0.20 0.33 -0.04 0.04 -0.01 0.02 -0.28 13 1 -0.02 0.03 -0.15 0.17 0.22 -0.11 -0.01 -0.02 -0.14 14 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.01 0.00 -0.20 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 0.05 0.16 -0.21 0.09 -0.05 -0.25 -0.05 0.37 -0.08 8 1 0.04 0.15 -0.24 0.08 0.00 -0.02 -0.28 -0.04 0.02 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 0.04 -0.15 0.24 -0.08 0.00 -0.02 0.28 -0.04 0.02 13 1 0.05 -0.16 0.21 -0.09 -0.05 -0.25 0.05 0.37 -0.08 14 1 0.00 -0.17 0.00 0.08 0.00 0.53 -0.10 0.00 0.11 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 0.06 -0.19 -0.17 0.04 -0.32 0.11 -0.01 -0.08 0.22 8 1 0.12 0.02 0.07 0.25 0.03 -0.01 0.13 0.02 -0.38 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 0.12 -0.02 -0.07 0.25 -0.03 0.01 0.13 -0.02 0.38 13 1 0.06 0.19 0.17 0.04 0.32 -0.11 -0.01 0.08 -0.22 14 1 -0.17 0.00 -0.49 -0.05 0.00 0.30 0.06 0.00 0.23 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 -0.02 -0.03 0.14 -0.03 -0.19 0.30 0.02 0.05 -0.30 8 1 0.06 -0.01 -0.39 0.19 0.07 -0.28 0.02 -0.06 -0.38 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 -0.06 -0.01 -0.39 -0.19 0.07 -0.28 -0.02 -0.06 -0.38 13 1 0.02 -0.03 0.14 0.03 -0.19 0.30 -0.02 0.05 -0.30 14 1 -0.08 0.00 -0.35 0.00 -0.05 0.00 0.00 -0.07 0.00 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 0.04 0.16 -0.29 0.01 0.28 0.22 0.00 0.02 0.28 8 1 -0.17 -0.08 0.30 -0.16 -0.17 -0.20 -0.07 0.02 0.35 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 -0.17 0.08 -0.30 -0.16 0.17 0.20 -0.07 -0.02 -0.35 13 1 0.04 -0.16 0.29 0.01 -0.28 -0.22 0.00 -0.02 -0.28 14 1 0.00 -0.11 0.00 0.00 -0.22 0.00 0.06 0.00 0.27 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 0.01 0.27 0.24 -0.01 -0.01 -0.25 -0.01 0.01 0.36 8 1 -0.16 -0.17 -0.16 -0.03 -0.15 -0.37 -0.03 0.07 0.33 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 0.16 -0.17 -0.16 0.03 -0.15 -0.37 -0.03 -0.07 -0.33 13 1 -0.01 0.27 0.24 0.01 -0.01 -0.25 -0.01 -0.01 -0.36 14 1 0.00 0.27 0.00 0.01 0.00 0.20 0.00 0.01 0.00 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 0.00 -0.08 0.24 0.01 0.07 -0.20 -0.03 0.03 0.31 8 1 0.21 0.25 0.11 -0.20 -0.18 0.13 -0.10 -0.16 -0.13 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 0.21 -0.25 -0.11 0.20 -0.18 0.13 -0.10 0.16 0.13 13 1 0.00 0.08 -0.24 -0.01 0.07 -0.20 -0.03 -0.03 -0.31 14 1 -0.07 0.00 -0.34 -0.09 0.00 -0.45 -0.03 0.00 -0.42 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 0.02 -0.09 -0.37 -0.04 -0.21 -0.18 -0.07 -0.43 -0.04 8 1 0.16 0.18 0.06 -0.06 -0.07 -0.06 -0.02 0.02 0.12 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 -0.16 0.18 0.06 0.06 -0.07 -0.06 0.02 0.02 0.12 13 1 -0.02 -0.09 -0.37 0.04 -0.21 -0.18 0.07 -0.43 -0.04 14 1 -0.03 0.00 -0.28 0.00 0.56 0.00 -0.18 0.00 0.06 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 -0.06 -0.41 -0.16 -0.05 -0.19 -0.04 0.03 -0.20 0.02 8 1 0.01 0.04 0.09 -0.05 -0.03 0.01 -0.27 -0.20 -0.06 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 0.01 -0.04 -0.09 -0.05 0.03 -0.01 0.27 -0.20 -0.06 13 1 -0.06 0.41 0.16 -0.05 0.19 0.04 -0.03 -0.20 0.02 14 1 0.17 0.00 -0.03 0.00 -0.63 0.00 0.00 -0.41 0.00 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 0.03 -0.28 0.05 -0.07 0.31 -0.05 0.06 -0.31 0.07 8 1 -0.31 -0.19 -0.03 0.34 0.16 0.03 -0.33 -0.16 -0.02 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 -0.31 0.19 0.03 -0.34 0.16 0.03 -0.33 0.16 0.02 13 1 0.03 0.28 -0.05 0.07 0.31 -0.05 0.06 0.31 -0.07 14 1 0.00 0.24 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 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 -0.06 0.33 -0.09 0.09 -0.29 0.02 0.03 0.00 0.00 8 1 0.26 0.05 -0.05 -0.20 0.01 0.01 -0.06 0.10 -0.02 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 -0.26 0.05 -0.05 -0.20 -0.01 -0.01 0.06 0.10 -0.02 13 1 0.06 0.33 -0.09 0.09 0.29 -0.02 -0.03 0.00 0.00 14 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.67 0.00 0.12 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 0.01 0.00 0.00 0.39 0.02 0.00 0.39 0.02 0.01 8 1 -0.05 0.09 -0.02 -0.16 0.26 -0.06 -0.15 0.25 -0.06 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 -0.05 -0.09 0.02 -0.16 -0.26 0.06 0.15 0.25 -0.06 13 1 0.01 0.00 0.00 0.39 -0.02 0.00 -0.39 0.02 0.01 14 1 0.68 0.00 -0.12 0.00 0.00 0.00 0.12 0.00 -0.02 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 0.37 0.02 0.00 0.36 0.02 0.01 -0.31 -0.03 0.00 8 1 -0.17 0.29 -0.07 -0.17 0.28 -0.06 -0.19 0.33 -0.08 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 0.17 0.29 -0.07 -0.17 -0.28 0.06 -0.19 -0.33 0.08 13 1 -0.37 0.02 0.00 0.36 -0.02 -0.01 -0.31 0.03 0.00 14 1 0.00 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 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 -0.31 -0.03 0.00 -0.34 -0.03 0.00 -0.34 -0.03 0.00 8 1 -0.18 0.33 -0.07 -0.17 0.31 -0.07 -0.17 0.30 -0.07 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 0.18 0.33 -0.07 0.17 0.31 -0.07 -0.17 -0.30 0.07 13 1 0.31 -0.03 0.00 0.34 -0.03 0.00 -0.34 0.03 0.00 14 1 0.11 0.00 -0.02 0.00 0.00 0.00 -0.10 0.00 0.02 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 791.48682 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 -0.000001714 -0.000001998 0.000002175 2 6 0.000005648 -0.000000544 -0.000002783 3 6 -0.000001898 0.000004203 0.000001791 4 6 -0.000001898 0.000004203 -0.000001791 5 6 0.000005648 -0.000000544 0.000002783 6 6 -0.000001714 -0.000001998 -0.000002175 7 1 -0.000000987 -0.000000722 -0.000001389 8 1 0.000000039 -0.000001070 -0.000000195 9 1 0.000000555 -0.000001011 -0.000001186 10 1 -0.000001300 0.000000167 -0.000001210 11 1 -0.000000343 0.000000975 -0.000001253 12 1 -0.000000343 0.000000975 0.000001253 13 1 -0.000001300 0.000000167 0.000001210 14 1 0.000000555 -0.000001011 0.000001186 15 1 -0.000000987 -0.000000722 0.000001389 16 1 0.000000039 -0.000001070 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005648 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 D53 D16 D44 1 -0.51637 0.51635 0.15727 -0.15727 0.15727 D34 D4 D50 D42 D23 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)= 0.00001422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.70D-08 for atom 16. 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 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R4 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 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 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R9 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R10 2.63283 -0.00001 0.00000 -0.00002 -0.00002 2.63281 R11 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R12 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 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 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A3 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A4 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A5 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 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 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A12 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A13 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A14 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77942 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 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77942 A18 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A19 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A20 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 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 -0.59400 0.00000 0.00000 0.00002 0.00002 -0.59399 D4 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D5 3.08344 0.00000 0.00000 0.00000 0.00000 3.08345 D6 0.31770 0.00000 0.00000 0.00002 0.00002 0.31772 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 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D13 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D14 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59399 D21 -3.08348 0.00000 0.00000 0.00003 0.00003 -3.08345 D22 1.64537 0.00000 0.00000 -0.00001 -0.00001 1.64535 D23 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D24 -0.31774 0.00000 0.00000 0.00002 0.00002 -0.31772 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D27 2.09412 0.00000 0.00000 0.00001 0.00001 2.09413 D28 -2.09412 0.00000 0.00000 -0.00001 -0.00001 -2.09413 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 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 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 3.08348 0.00000 0.00000 -0.00003 -0.00003 3.08345 D40 0.31774 0.00000 0.00000 -0.00002 -0.00002 0.31772 D41 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59399 D42 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 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=-4.270506D-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) 1.0868 -DE/DX = 0.0 ! ! R4 R(1,8) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2068 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0868 -DE/DX = 0.0 ! ! R9 R(3,11) 1.087 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,12) 1.087 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,16) 1.087 -DE/DX = 0.0 ! ! R17 R(7,15) 2.226 -DE/DX = 0.0 ! ! R18 R(10,13) 2.226 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4946 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9397 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.7248 -DE/DX = 0.0 ! ! A4 A(6,1,7) 90.507 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.9534 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.4264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2692 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.1466 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.1475 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4947 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.9389 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.7248 -DE/DX = 0.0 ! ! A13 A(4,3,10) 90.5071 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.9548 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.4264 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4947 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.9548 -DE/DX = 0.0 ! ! A18 A(3,4,13) 90.5071 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.7248 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.9389 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.4264 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2692 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.1475 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.1466 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4946 -DE/DX = 0.0 ! ! A26 A(1,6,15) 90.507 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.9534 -DE/DX = 0.0 ! ! A28 A(5,6,15) 118.9397 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.7248 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.4264 -DE/DX = 0.0 ! ! A31 A(1,7,15) 89.493 -DE/DX = 0.0 ! ! A32 A(3,10,13) 89.4929 -DE/DX = 0.0 ! ! A33 A(4,13,10) 89.4929 -DE/DX = 0.0 ! ! A34 A(6,15,7) 89.493 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1929 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -94.2727 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -34.0339 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 167.5006 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 176.6684 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 18.2028 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -119.9848 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 124.8911 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 119.9848 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 0.0 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) -115.1241 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 115.1241 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 0.0 -DE/DX = 0.0 ! ! D16 D(2,1,7,15) 105.7567 -DE/DX = 0.0 ! ! D17 D(6,1,7,15) 0.0 -DE/DX = 0.0 ! ! D18 D(8,1,7,15) -103.3857 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1929 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 34.0338 -DE/DX = 0.0 ! ! D21 D(1,2,3,11) -176.6703 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 94.2725 -DE/DX = 0.0 ! ! D23 D(9,2,3,10) -167.5009 -DE/DX = 0.0 ! ! D24 D(9,2,3,11) -18.2049 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) -124.8918 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) 119.984 -DE/DX = 0.0 ! ! D28 D(10,3,4,5) -119.984 -DE/DX = 0.0 ! ! D29 D(10,3,4,12) 115.1242 -DE/DX = 0.0 ! ! D30 D(10,3,4,13) 0.0 -DE/DX = 0.0 ! ! D31 D(11,3,4,5) 124.8918 -DE/DX = 0.0 ! ! D32 D(11,3,4,12) 0.0 -DE/DX = 0.0 ! ! D33 D(11,3,4,13) -115.1242 -DE/DX = 0.0 ! ! D34 D(2,3,10,13) -105.7568 -DE/DX = 0.0 ! ! D35 D(4,3,10,13) 0.0 -DE/DX = 0.0 ! ! D36 D(11,3,10,13) 103.3873 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1929 -DE/DX = 0.0 ! ! D38 D(3,4,5,14) -94.2725 -DE/DX = 0.0 ! ! D39 D(12,4,5,6) 176.6703 -DE/DX = 0.0 ! ! D40 D(12,4,5,14) 18.2049 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) -34.0338 -DE/DX = 0.0 ! ! D42 D(13,4,5,14) 167.5009 -DE/DX = 0.0 ! ! D43 D(3,4,13,10) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,13,10) 105.7568 -DE/DX = 0.0 ! ! D45 D(12,4,13,10) -103.3873 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1929 -DE/DX = 0.0 ! ! D47 D(4,5,6,15) 34.0339 -DE/DX = 0.0 ! ! D48 D(4,5,6,16) -176.6684 -DE/DX = 0.0 ! ! D49 D(14,5,6,1) 94.2727 -DE/DX = 0.0 ! ! D50 D(14,5,6,15) -167.5006 -DE/DX = 0.0 ! ! D51 D(14,5,6,16) -18.2028 -DE/DX = 0.0 ! ! D52 D(1,6,15,7) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,15,7) -105.7567 -DE/DX = 0.0 ! ! D54 D(16,6,15,7) 103.3857 -DE/DX = 0.0 ! ! D55 D(1,7,15,6) 0.0 -DE/DX = 0.0 ! ! 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0056,0.00000101,-0.00000119,0.00000099,0.00000072,-0.00000139,-0.00000 004,0.00000107,-0.00000020\\\@ AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 3 minutes 6.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 12:10:13 2014.