Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3740. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2014 ****************************************** %chk=E:\Physical\Part 1 - Cope Rearrangement\BOATTSreoptberny.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.17837 -1.20634 1.0699 H -0.34003 -2.12404 1.27581 H 1.24971 -1.28071 1.09601 C 0.17837 -1.20634 -1.0699 H -0.34003 -2.12404 -1.27581 H 1.24971 -1.28071 -1.09601 C -0.41403 0.00001 -1.38978 H -1.47572 0.00007 -1.56696 C 0.17837 1.2063 -1.07036 H 1.24972 1.28088 -1.09641 H -0.33997 2.12398 -1.27664 C -0.41403 0.00001 1.38978 C 0.17837 1.2063 1.07036 H -1.47572 0.00007 1.56696 H 1.24972 1.28088 1.09641 H -0.33997 2.12398 1.27664 Add virtual bond connecting atoms C4 and C1 Dist= 4.04D+00. Add virtual bond connecting atoms H6 and H3 Dist= 4.14D+00. Add virtual bond connecting atoms C9 and C13 Dist= 4.05D+00. Add virtual bond connecting atoms H10 and H15 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1398 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(3,6) 2.192 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0739 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.3815 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0764 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.3813 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(9,13) 2.1407 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.1928 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.3813 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0764 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6833 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 101.054 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 119.6566 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 91.3927 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 118.8473 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 103.3879 calculate D2E/DX2 analytically ! ! A7 A(1,3,6) 88.6073 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 101.054 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 91.3927 calculate D2E/DX2 analytically ! ! A10 A(1,4,7) 103.3879 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 114.6833 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 119.6566 calculate D2E/DX2 analytically ! ! A13 A(6,4,7) 118.8473 calculate D2E/DX2 analytically ! ! A14 A(3,6,4) 88.6073 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 117.4594 calculate D2E/DX2 analytically ! ! A16 A(4,7,9) 121.6762 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 117.4538 calculate D2E/DX2 analytically ! ! A18 A(7,9,10) 118.8633 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 119.6566 calculate D2E/DX2 analytically ! ! A20 A(7,9,13) 103.3698 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 114.6681 calculate D2E/DX2 analytically ! ! A22 A(10,9,13) 91.3896 calculate D2E/DX2 analytically ! ! A23 A(11,9,13) 101.074 calculate D2E/DX2 analytically ! ! A24 A(9,10,15) 88.6104 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 121.6762 calculate D2E/DX2 analytically ! ! A26 A(1,12,14) 117.4594 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 117.4538 calculate D2E/DX2 analytically ! ! A28 A(9,13,12) 103.3698 calculate D2E/DX2 analytically ! ! A29 A(9,13,15) 91.3896 calculate D2E/DX2 analytically ! ! A30 A(9,13,16) 101.074 calculate D2E/DX2 analytically ! ! A31 A(12,13,15) 118.8633 calculate D2E/DX2 analytically ! ! A32 A(12,13,16) 119.6566 calculate D2E/DX2 analytically ! ! A33 A(15,13,16) 114.6681 calculate D2E/DX2 analytically ! ! A34 A(10,15,13) 88.6104 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,6) 102.8412 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,6) -106.1298 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -115.4912 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 124.3839 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 115.4912 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,7) -120.125 calculate D2E/DX2 analytically ! ! D10 D(12,1,4,5) -124.3839 calculate D2E/DX2 analytically ! ! D11 D(12,1,4,6) 120.125 calculate D2E/DX2 analytically ! ! D12 D(12,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,13) -176.0183 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,14) -17.4003 calculate D2E/DX2 analytically ! ! D15 D(3,1,12,13) 34.4095 calculate D2E/DX2 analytically ! ! D16 D(3,1,12,14) -166.9724 calculate D2E/DX2 analytically ! ! D17 D(4,1,12,13) -64.7757 calculate D2E/DX2 analytically ! ! D18 D(4,1,12,14) 93.8424 calculate D2E/DX2 analytically ! ! D19 D(1,3,6,4) 0.0 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,3) 0.0 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,3) -102.8412 calculate D2E/DX2 analytically ! ! D22 D(7,4,6,3) 106.1298 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,8) -93.8424 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,9) 64.7757 calculate D2E/DX2 analytically ! ! D25 D(5,4,7,8) 17.4003 calculate D2E/DX2 analytically ! ! D26 D(5,4,7,9) 176.0183 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,8) 166.9724 calculate D2E/DX2 analytically ! ! D28 D(6,4,7,9) -34.4095 calculate D2E/DX2 analytically ! ! D29 D(4,7,9,10) 34.4095 calculate D2E/DX2 analytically ! ! D30 D(4,7,9,11) -176.0214 calculate D2E/DX2 analytically ! ! D31 D(4,7,9,13) -64.7665 calculate D2E/DX2 analytically ! ! D32 D(8,7,9,10) -166.9712 calculate D2E/DX2 analytically ! ! D33 D(8,7,9,11) -17.4022 calculate D2E/DX2 analytically ! ! D34 D(8,7,9,13) 93.8527 calculate D2E/DX2 analytically ! ! D35 D(7,9,10,15) -106.1101 calculate D2E/DX2 analytically ! ! D36 D(11,9,10,15) 102.86 calculate D2E/DX2 analytically ! ! D37 D(13,9,10,15) 0.0 calculate D2E/DX2 analytically ! ! D38 D(7,9,13,12) 0.0 calculate D2E/DX2 analytically ! ! D39 D(7,9,13,15) 120.1377 calculate D2E/DX2 analytically ! ! D40 D(7,9,13,16) -124.385 calculate D2E/DX2 analytically ! ! D41 D(10,9,13,12) -120.1377 calculate D2E/DX2 analytically ! ! D42 D(10,9,13,15) 0.0 calculate D2E/DX2 analytically ! ! D43 D(10,9,13,16) 115.4772 calculate D2E/DX2 analytically ! ! D44 D(11,9,13,12) 124.385 calculate D2E/DX2 analytically ! ! D45 D(11,9,13,15) -115.4772 calculate D2E/DX2 analytically ! ! D46 D(11,9,13,16) 0.0 calculate D2E/DX2 analytically ! ! D47 D(9,10,15,13) 0.0 calculate D2E/DX2 analytically ! ! D48 D(1,12,13,9) 64.7665 calculate D2E/DX2 analytically ! ! D49 D(1,12,13,15) -34.4095 calculate D2E/DX2 analytically ! ! D50 D(1,12,13,16) 176.0214 calculate D2E/DX2 analytically ! ! D51 D(14,12,13,9) -93.8527 calculate D2E/DX2 analytically ! ! D52 D(14,12,13,15) 166.9712 calculate D2E/DX2 analytically ! ! D53 D(14,12,13,16) 17.4022 calculate D2E/DX2 analytically ! ! D54 D(9,13,15,10) 0.0 calculate D2E/DX2 analytically ! ! D55 D(12,13,15,10) 106.1101 calculate D2E/DX2 analytically ! ! D56 D(16,13,15,10) -102.86 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 0.178373 -1.206343 1.069899 2 1 0 -0.340032 -2.124044 1.275807 3 1 0 1.249707 -1.280708 1.096008 4 6 0 0.178373 -1.206343 -1.069899 5 1 0 -0.340032 -2.124044 -1.275807 6 1 0 1.249707 -1.280708 -1.096008 7 6 0 -0.414031 0.000013 -1.389776 8 1 0 -1.475721 0.000067 -1.566964 9 6 0 0.178373 1.206301 -1.070362 10 1 0 1.249719 1.280883 -1.096414 11 1 0 -0.339967 2.123978 -1.276642 12 6 0 -0.414031 0.000013 1.389776 13 6 0 0.178373 1.206301 1.070362 14 1 0 -1.475721 0.000067 1.566964 15 1 0 1.249719 1.280883 1.096414 16 1 0 -0.339967 2.123978 1.276642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073926 0.000000 3 H 1.074229 1.808539 0.000000 4 C 2.139798 2.571625 2.417528 0.000000 5 H 2.571625 2.551614 2.977246 1.073926 0.000000 6 H 2.417528 2.977246 2.192016 1.074229 1.808539 7 C 2.802898 3.409168 3.253827 1.381506 2.128399 8 H 3.338338 3.725988 4.019921 2.106781 2.426192 9 C 3.225146 4.106635 3.467871 2.412644 3.376707 10 H 3.467995 4.443902 3.371715 2.708280 3.762050 11 H 4.106820 4.955874 4.443919 3.376752 4.248022 12 C 1.381506 2.128399 2.120040 2.802898 3.409168 13 C 2.412644 3.376707 2.708067 3.225146 4.106635 14 H 2.106781 2.426192 3.047973 3.338338 3.725988 15 H 2.708280 3.762050 2.561591 3.467995 4.443902 16 H 3.376752 4.248022 3.761858 4.106820 4.955874 6 7 8 9 10 6 H 0.000000 7 C 2.120040 0.000000 8 H 3.047973 1.076374 0.000000 9 C 2.708067 1.381339 2.106571 0.000000 10 H 2.561591 2.120083 3.047939 1.074255 0.000000 11 H 3.761858 2.128265 2.425948 1.073945 1.808423 12 C 3.253827 2.779552 3.141576 2.803275 3.254202 13 C 3.467871 2.803275 3.338640 2.140724 2.418318 14 H 4.019921 3.141576 3.133928 3.338640 4.020211 15 H 3.371715 3.254202 4.020211 2.418318 2.192828 16 H 4.443919 3.409765 3.726531 2.572787 2.978138 11 12 13 14 15 11 H 0.000000 12 C 3.409765 0.000000 13 C 2.572787 1.381339 0.000000 14 H 3.726531 1.076374 2.106571 0.000000 15 H 2.978138 2.120083 1.074255 3.047939 0.000000 16 H 2.553284 2.128265 1.073945 2.425948 1.808423 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 -0.178373 1.206343 1.069899 2 1 0 0.340032 2.124044 1.275807 3 1 0 -1.249707 1.280708 1.096008 4 6 0 -0.178373 1.206343 -1.069899 5 1 0 0.340032 2.124044 -1.275807 6 1 0 -1.249707 1.280708 -1.096008 7 6 0 0.414031 -0.000013 -1.389776 8 1 0 1.475721 -0.000067 -1.566964 9 6 0 -0.178373 -1.206301 -1.070362 10 1 0 -1.249719 -1.280883 -1.096414 11 1 0 0.339967 -2.123978 -1.276642 12 6 0 0.414031 -0.000013 1.389776 13 6 0 -0.178373 -1.206301 1.070362 14 1 0 1.475721 -0.000067 1.566964 15 1 0 -1.249719 -1.280883 1.096414 16 1 0 0.339967 -2.123978 1.276642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350896 3.7582798 2.3801162 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 228.8289761532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.92D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540472201 A.U. after 12 cycles NFock= 12 Conv=0.71D-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= 1.29D-01 1.55D-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= 2.52D-02 4.57D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 3.21D-04 3.02D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 2.09D-06 2.39D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 8.66D-09 1.55D-05. 22 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.48D-11 7.68D-07. 5 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 2.07D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 147 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 -- -10.17906 -10.17906 -10.17903 -10.17903 -10.16594 Alpha occ. eigenvalues -- -10.16592 -0.80359 -0.75961 -0.69096 -0.63894 Alpha occ. eigenvalues -- -0.56784 -0.52637 -0.48257 -0.45116 -0.43953 Alpha occ. eigenvalues -- -0.39944 -0.38163 -0.37374 -0.35303 -0.34429 Alpha occ. eigenvalues -- -0.33461 -0.23459 -0.20696 Alpha virt. eigenvalues -- 0.00099 0.02215 0.09753 0.11803 0.13197 Alpha virt. eigenvalues -- 0.14515 0.14697 0.17901 0.18949 0.19802 Alpha virt. eigenvalues -- 0.20297 0.23936 0.24200 0.26940 0.33069 Alpha virt. eigenvalues -- 0.36953 0.41462 0.48174 0.50549 0.54228 Alpha virt. eigenvalues -- 0.55706 0.55978 0.57934 0.61235 0.62067 Alpha virt. eigenvalues -- 0.64047 0.64993 0.67849 0.72203 0.74152 Alpha virt. eigenvalues -- 0.78735 0.80565 0.84665 0.86291 0.88312 Alpha virt. eigenvalues -- 0.88542 0.89226 0.90479 0.91759 0.93647 Alpha virt. eigenvalues -- 0.95247 0.96987 0.99365 1.02551 1.13144 Alpha virt. eigenvalues -- 1.15339 1.22145 1.24560 1.29273 1.42460 Alpha virt. eigenvalues -- 1.52181 1.55501 1.56339 1.63378 1.66387 Alpha virt. eigenvalues -- 1.73487 1.77618 1.82344 1.86827 1.91869 Alpha virt. eigenvalues -- 1.97186 2.03266 2.05903 2.07531 2.10045 Alpha virt. eigenvalues -- 2.10204 2.17869 2.19787 2.27058 2.27208 Alpha virt. eigenvalues -- 2.32440 2.33686 2.38866 2.52126 2.53136 Alpha virt. eigenvalues -- 2.59517 2.61004 2.77426 2.82981 2.87298 Alpha virt. eigenvalues -- 2.92570 4.14231 4.27745 4.31847 4.40357 Alpha virt. eigenvalues -- 4.43178 4.54727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096578 0.366583 0.372686 0.108974 -0.008880 -0.014698 2 H 0.366583 0.567291 -0.042043 -0.008880 -0.002169 0.001115 3 H 0.372686 -0.042043 0.574885 -0.014698 0.001115 -0.005140 4 C 0.108974 -0.008880 -0.014698 5.096578 0.366583 0.372686 5 H -0.008880 -0.002169 0.001115 0.366583 0.567291 -0.042043 6 H -0.014698 0.001115 -0.005140 0.372686 -0.042043 0.574885 7 C -0.029077 0.000407 -0.001676 0.575760 -0.025937 -0.035275 8 H 0.000436 0.000077 -0.000072 -0.056220 -0.007516 0.006185 9 C -0.025128 0.000256 0.001410 -0.041918 0.005719 -0.009744 10 H 0.001408 -0.000011 -0.000226 -0.009748 -0.000053 0.005331 11 H 0.000256 -0.000002 -0.000011 0.005720 -0.000240 -0.000054 12 C 0.575760 -0.025937 -0.035275 -0.029077 0.000407 -0.001676 13 C -0.041918 0.005719 -0.009744 -0.025128 0.000256 0.001410 14 H -0.056220 -0.007516 0.006185 0.000436 0.000077 -0.000072 15 H -0.009748 -0.000053 0.005331 0.001408 -0.000011 -0.000226 16 H 0.005720 -0.000240 -0.000054 0.000256 -0.000002 -0.000011 7 8 9 10 11 12 1 C -0.029077 0.000436 -0.025128 0.001408 0.000256 0.575760 2 H 0.000407 0.000077 0.000256 -0.000011 -0.000002 -0.025937 3 H -0.001676 -0.000072 0.001410 -0.000226 -0.000011 -0.035275 4 C 0.575760 -0.056220 -0.041918 -0.009748 0.005720 -0.029077 5 H -0.025937 -0.007516 0.005719 -0.000053 -0.000240 0.000407 6 H -0.035275 0.006185 -0.009744 0.005331 -0.000054 -0.001676 7 C 4.717850 0.380612 0.576057 -0.035282 -0.025935 -0.050057 8 H 0.380612 0.619664 -0.056215 0.006187 -0.007524 -0.001401 9 C 0.576057 -0.056215 5.096463 0.372689 0.366577 -0.029033 10 H -0.035282 0.006187 0.372689 0.574907 -0.042075 -0.001678 11 H -0.025935 -0.007524 0.366577 -0.042075 0.567320 0.000406 12 C -0.050057 -0.001401 -0.029033 -0.001678 0.000406 4.717850 13 C -0.029033 0.000435 0.108640 -0.014656 -0.008834 0.576057 14 H -0.001401 -0.000457 0.000435 -0.000072 0.000077 0.380612 15 H -0.001678 -0.000072 -0.014656 -0.005122 0.001111 -0.035282 16 H 0.000406 0.000077 -0.008834 0.001111 -0.002159 -0.025935 13 14 15 16 1 C -0.041918 -0.056220 -0.009748 0.005720 2 H 0.005719 -0.007516 -0.000053 -0.000240 3 H -0.009744 0.006185 0.005331 -0.000054 4 C -0.025128 0.000436 0.001408 0.000256 5 H 0.000256 0.000077 -0.000011 -0.000002 6 H 0.001410 -0.000072 -0.000226 -0.000011 7 C -0.029033 -0.001401 -0.001678 0.000406 8 H 0.000435 -0.000457 -0.000072 0.000077 9 C 0.108640 0.000435 -0.014656 -0.008834 10 H -0.014656 -0.000072 -0.005122 0.001111 11 H -0.008834 0.000077 0.001111 -0.002159 12 C 0.576057 0.380612 -0.035282 -0.025935 13 C 5.096463 -0.056215 0.372689 0.366577 14 H -0.056215 0.619664 0.006187 -0.007524 15 H 0.372689 0.006187 0.574907 -0.042075 16 H 0.366577 -0.007524 -0.042075 0.567320 Mulliken charges: 1 1 C -0.342732 2 H 0.145402 3 H 0.147328 4 C -0.342732 5 H 0.145402 6 H 0.147328 7 C -0.015741 8 H 0.115805 9 C -0.342718 10 H 0.147289 11 H 0.145367 12 C -0.015741 13 C -0.342718 14 H 0.115805 15 H 0.147289 16 H 0.145367 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050002 4 C -0.050002 7 C 0.100064 9 C -0.050062 12 C 0.100064 13 C -0.050062 APT charges: 1 1 C -0.861235 2 H 0.496184 3 H 0.377705 4 C -0.861235 5 H 0.496184 6 H 0.377705 7 C -0.425345 8 H 0.400057 9 C -0.861494 10 H 0.377845 11 H 0.496284 12 C -0.425345 13 C -0.861494 14 H 0.400057 15 H 0.377845 16 H 0.496284 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012653 4 C 0.012653 7 C -0.025288 9 C 0.012635 12 C -0.025288 13 C 0.012635 Electronic spatial extent (au): = 585.5662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0568 Y= 0.0008 Z= 0.0000 Tot= 0.0568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4740 YY= -35.5353 ZZ= -42.6465 XY= 0.0010 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4113 YY= 2.3500 ZZ= -4.7612 XY= 0.0010 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1639 YYY= 0.0017 ZZZ= 0.0000 XYY= 1.5928 XXY= 0.0002 XXZ= 0.0000 XZZ= 2.1637 YZZ= -0.0032 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7937 YYYY= -311.9418 ZZZZ= -413.3945 XXXY= -0.0007 XXXZ= 0.0000 YYYX= 0.0053 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.7265 XXZZ= -75.5395 YYZZ= -115.8641 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288289761532D+02 E-N=-1.000077669908D+03 KE= 2.325253359850D+02 Symmetry A' KE= 1.161679182587D+02 Symmetry A" KE= 1.163574177264D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.729 0.021 133.416 0.000 0.000 117.747 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 -0.001159360 -0.002099825 -0.002514078 2 1 -0.003810333 -0.008246310 0.002885734 3 1 0.008954222 -0.001040254 0.000764210 4 6 -0.001159360 -0.002099825 0.002514078 5 1 -0.003810333 -0.008246310 -0.002885734 6 1 0.008954222 -0.001040254 -0.000764210 7 6 0.002245039 -0.000014159 -0.009532135 8 1 -0.010222530 -0.000007563 -0.001038934 9 6 -0.001126699 0.002157262 0.002387513 10 1 0.008942725 0.001014590 -0.000721852 11 1 -0.003823065 0.008236259 -0.002852585 12 6 0.002245039 -0.000014159 0.009532135 13 6 -0.001126699 0.002157262 -0.002387513 14 1 -0.010222530 -0.000007563 0.001038934 15 1 0.008942725 0.001014590 0.000721852 16 1 -0.003823065 0.008236259 0.002852585 ------------------------------------------------------------------- Cartesian Forces: Max 0.010222530 RMS 0.004873324 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012894342 RMS 0.003909352 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 --- -0.03078 0.00197 0.00563 0.00819 0.01036 Eigenvalues --- 0.01100 0.01242 0.01539 0.02302 0.02575 Eigenvalues --- 0.02675 0.02729 0.02813 0.02825 0.03104 Eigenvalues --- 0.04173 0.04584 0.05257 0.05328 0.05429 Eigenvalues --- 0.05973 0.06114 0.06818 0.07174 0.09799 Eigenvalues --- 0.12170 0.12375 0.17200 0.32738 0.33747 Eigenvalues --- 0.37600 0.37981 0.38530 0.38734 0.38798 Eigenvalues --- 0.38819 0.38840 0.39089 0.40209 0.42252 Eigenvalues --- 0.46037 0.54894 Eigenvectors required to have negative eigenvalues: R3 R13 D55 D35 D3 1 0.50996 -0.50969 0.15705 -0.15705 0.15705 D22 D16 D27 D52 D32 1 -0.15705 -0.11664 0.11664 -0.11649 0.11649 RFO step: Lambda0=5.702070934D-08 Lambda=-4.85730685D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02564988 RMS(Int)= 0.00011503 Iteration 2 RMS(Cart)= 0.00009527 RMS(Int)= 0.00004884 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004884 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02943 0.00944 0.00000 0.02369 0.02369 2.05311 R2 2.03000 0.00899 0.00000 0.02281 0.02281 2.05281 R3 4.04363 0.00527 0.00000 0.08766 0.08776 4.13139 R4 2.61067 0.01288 0.00000 0.02225 0.02225 2.63292 R5 4.14231 0.00117 0.00000 0.04047 0.04037 4.18268 R6 2.02943 0.00944 0.00000 0.02369 0.02369 2.05311 R7 2.03000 0.00899 0.00000 0.02281 0.02281 2.05281 R8 2.61067 0.01288 0.00000 0.02225 0.02225 2.63292 R9 2.03405 0.01025 0.00000 0.02640 0.02640 2.06045 R10 2.61035 0.01289 0.00000 0.02257 0.02256 2.63292 R11 2.03005 0.00898 0.00000 0.02277 0.02277 2.05282 R12 2.02946 0.00943 0.00000 0.02366 0.02366 2.05312 R13 4.04538 0.00530 0.00000 0.08598 0.08607 4.13145 R14 4.14384 0.00116 0.00000 0.03939 0.03929 4.18314 R15 2.61035 0.01289 0.00000 0.02257 0.02256 2.63292 R16 2.03405 0.01025 0.00000 0.02640 0.02640 2.06045 R17 2.03005 0.00898 0.00000 0.02277 0.02277 2.05282 R18 2.02946 0.00943 0.00000 0.02366 0.02366 2.05312 A1 2.00160 -0.00028 0.00000 -0.00534 -0.00530 1.99630 A2 1.76372 0.00087 0.00000 0.01513 0.01509 1.77882 A3 2.08840 -0.00010 0.00000 -0.00005 -0.00015 2.08825 A4 1.59510 -0.00112 0.00000 -0.01190 -0.01182 1.58329 A5 2.07428 0.00008 0.00000 0.00036 0.00036 2.07463 A6 1.80446 0.00074 0.00000 0.00551 0.00543 1.80989 A7 1.54649 0.00112 0.00000 0.01190 0.01182 1.55830 A8 1.76372 0.00087 0.00000 0.01513 0.01509 1.77882 A9 1.59510 -0.00112 0.00000 -0.01190 -0.01182 1.58329 A10 1.80446 0.00074 0.00000 0.00551 0.00543 1.80989 A11 2.00160 -0.00028 0.00000 -0.00534 -0.00530 1.99630 A12 2.08840 -0.00010 0.00000 -0.00005 -0.00015 2.08825 A13 2.07428 0.00008 0.00000 0.00036 0.00036 2.07463 A14 1.54649 0.00112 0.00000 0.01190 0.01182 1.55830 A15 2.05005 -0.00032 0.00000 -0.00499 -0.00498 2.04507 A16 2.12365 0.00028 0.00000 0.00706 0.00702 2.13067 A17 2.04995 -0.00030 0.00000 -0.00489 -0.00488 2.04507 A18 2.07456 0.00007 0.00000 0.00008 0.00007 2.07463 A19 2.08840 -0.00009 0.00000 -0.00008 -0.00018 2.08822 A20 1.80414 0.00073 0.00000 0.00582 0.00573 1.80988 A21 2.00134 -0.00027 0.00000 -0.00513 -0.00509 1.99625 A22 1.59505 -0.00113 0.00000 -0.01175 -0.01166 1.58339 A23 1.76407 0.00086 0.00000 0.01487 0.01484 1.77891 A24 1.54654 0.00113 0.00000 0.01175 0.01166 1.55821 A25 2.12365 0.00028 0.00000 0.00706 0.00702 2.13067 A26 2.05005 -0.00032 0.00000 -0.00499 -0.00498 2.04507 A27 2.04995 -0.00030 0.00000 -0.00489 -0.00488 2.04507 A28 1.80414 0.00073 0.00000 0.00582 0.00573 1.80988 A29 1.59505 -0.00113 0.00000 -0.01175 -0.01166 1.58339 A30 1.76407 0.00086 0.00000 0.01487 0.01484 1.77891 A31 2.07456 0.00007 0.00000 0.00008 0.00007 2.07463 A32 2.08840 -0.00009 0.00000 -0.00008 -0.00018 2.08822 A33 2.00134 -0.00027 0.00000 -0.00513 -0.00509 1.99625 A34 1.54654 0.00113 0.00000 0.01175 0.01166 1.55821 D1 1.79492 0.00040 0.00000 0.01039 0.01044 1.80536 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.85232 -0.00022 0.00000 0.00046 0.00050 -1.85181 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01570 0.00044 0.00000 0.00638 0.00645 -2.00926 D6 2.17091 0.00055 0.00000 0.00853 0.00862 2.17952 D7 2.01570 -0.00044 0.00000 -0.00638 -0.00645 2.00926 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.09658 0.00012 0.00000 0.00215 0.00217 -2.09441 D10 -2.17091 -0.00055 0.00000 -0.00853 -0.00862 -2.17952 D11 2.09658 -0.00012 0.00000 -0.00215 -0.00217 2.09441 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.07210 0.00014 0.00000 -0.00684 -0.00681 -3.07891 D14 -0.30369 -0.00094 0.00000 -0.01646 -0.01645 -0.32014 D15 0.60056 0.00083 0.00000 0.00512 0.00515 0.60571 D16 -2.91422 -0.00024 0.00000 -0.00450 -0.00449 -2.91871 D17 -1.13055 0.00169 0.00000 0.01585 0.01584 -1.11471 D18 1.63786 0.00062 0.00000 0.00623 0.00620 1.64406 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -1.79492 -0.00040 0.00000 -0.01039 -0.01044 -1.80536 D22 1.85232 0.00022 0.00000 -0.00046 -0.00050 1.85181 D23 -1.63786 -0.00062 0.00000 -0.00623 -0.00620 -1.64406 D24 1.13055 -0.00169 0.00000 -0.01585 -0.01584 1.11471 D25 0.30369 0.00094 0.00000 0.01646 0.01645 0.32014 D26 3.07210 -0.00014 0.00000 0.00684 0.00681 3.07891 D27 2.91422 0.00024 0.00000 0.00450 0.00449 2.91871 D28 -0.60056 -0.00083 0.00000 -0.00512 -0.00515 -0.60571 D29 0.60056 0.00082 0.00000 0.00523 0.00526 0.60582 D30 -3.07215 0.00015 0.00000 -0.00688 -0.00685 -3.07900 D31 -1.13039 0.00170 0.00000 0.01570 0.01568 -1.11470 D32 -2.91420 -0.00026 0.00000 -0.00441 -0.00440 -2.91860 D33 -0.30372 -0.00092 0.00000 -0.01652 -0.01650 -0.32023 D34 1.63804 0.00062 0.00000 0.00605 0.00603 1.64407 D35 -1.85197 -0.00020 0.00000 0.00008 0.00012 -1.85185 D36 1.79525 0.00038 0.00000 0.01021 0.01026 1.80551 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.09680 -0.00013 0.00000 -0.00235 -0.00237 2.09443 D40 -2.17093 -0.00055 0.00000 -0.00851 -0.00860 -2.17953 D41 -2.09680 0.00013 0.00000 0.00235 0.00237 -2.09443 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.01546 -0.00043 0.00000 -0.00616 -0.00622 2.00923 D44 2.17093 0.00055 0.00000 0.00851 0.00860 2.17953 D45 -2.01546 0.00043 0.00000 0.00616 0.00622 -2.00923 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.13039 -0.00170 0.00000 -0.01570 -0.01568 1.11470 D49 -0.60056 -0.00082 0.00000 -0.00523 -0.00526 -0.60582 D50 3.07215 -0.00015 0.00000 0.00688 0.00685 3.07900 D51 -1.63804 -0.00062 0.00000 -0.00605 -0.00603 -1.64407 D52 2.91420 0.00026 0.00000 0.00441 0.00440 2.91860 D53 0.30372 0.00092 0.00000 0.01652 0.01650 0.32023 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 1.85197 0.00020 0.00000 -0.00008 -0.00012 1.85185 D56 -1.79525 -0.00038 0.00000 -0.01021 -0.01026 -1.80551 Item Value Threshold Converged? Maximum Force 0.012894 0.000450 NO RMS Force 0.003909 0.000300 NO Maximum Displacement 0.081294 0.001800 NO RMS Displacement 0.025660 0.001200 NO Predicted change in Energy=-2.506199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176656 -1.219033 1.093120 2 1 0 -0.344470 -2.145574 1.317499 3 1 0 1.259907 -1.299217 1.106690 4 6 0 0.176656 -1.219033 -1.093120 5 1 0 -0.344470 -2.145574 -1.317499 6 1 0 1.259907 -1.299217 -1.106690 7 6 0 -0.411796 0.000017 -1.423076 8 1 0 -1.486000 0.000018 -1.609983 9 6 0 0.176661 1.219069 -1.093136 10 1 0 1.259914 1.299271 -1.106811 11 1 0 -0.344451 2.145596 -1.317617 12 6 0 -0.411796 0.000017 1.423076 13 6 0 0.176661 1.219069 1.093136 14 1 0 -1.486000 0.000018 1.609983 15 1 0 1.259914 1.299271 1.106811 16 1 0 -0.344451 2.145596 1.317617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086460 0.000000 3 H 1.086299 1.826139 0.000000 4 C 2.186240 2.634603 2.453370 0.000000 5 H 2.634603 2.634998 3.027711 1.086460 0.000000 6 H 2.453370 3.027711 2.213379 1.086299 1.826139 7 C 2.857202 3.481213 3.298835 1.393280 2.149242 8 H 3.399599 3.804840 4.075331 2.125478 2.447898 9 C 3.274760 4.171757 3.514885 2.438102 3.412146 10 H 3.514968 4.507580 3.413462 2.741440 3.805968 11 H 4.171803 5.035671 4.507545 3.412138 4.291170 12 C 1.393280 2.149242 2.140724 2.857202 3.481213 13 C 2.438102 3.412146 2.741417 3.274760 4.171757 14 H 2.125478 2.447898 3.079175 3.399599 3.804840 15 H 2.741440 3.805968 2.598488 3.514968 4.507580 16 H 3.412138 4.291170 3.805941 4.171803 5.035671 6 7 8 9 10 6 H 0.000000 7 C 2.140724 0.000000 8 H 3.079175 1.090342 0.000000 9 C 2.741417 1.393280 2.125478 0.000000 10 H 2.598488 2.140724 3.079168 1.086303 0.000000 11 H 3.805941 2.149225 2.447880 1.086463 1.826114 12 C 3.298835 2.846152 3.217663 2.857217 3.298940 13 C 3.514885 2.857217 3.399614 2.186272 2.453494 14 H 4.075331 3.217663 3.219965 3.399614 4.075422 15 H 3.413462 3.298940 4.075422 2.453494 2.213622 16 H 4.507545 3.481299 3.804928 2.634718 3.027887 11 12 13 14 15 11 H 0.000000 12 C 3.481299 0.000000 13 C 2.634718 1.393280 0.000000 14 H 3.804928 1.090342 2.125478 0.000000 15 H 3.027887 2.140724 1.086303 3.079168 0.000000 16 H 2.635234 2.149225 1.086463 2.447880 1.826114 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 -0.176918 1.219051 1.093120 2 1 0 0.344205 2.145593 1.317499 3 1 0 -1.260169 1.299232 1.106690 4 6 0 -0.176918 1.219051 -1.093120 5 1 0 0.344205 2.145593 -1.317499 6 1 0 -1.260169 1.299232 -1.106690 7 6 0 0.411537 0.000002 -1.423076 8 1 0 1.485740 0.000003 -1.609983 9 6 0 -0.176918 -1.219051 -1.093136 10 1 0 -1.260171 -1.299256 -1.106811 11 1 0 0.344195 -2.145578 -1.317617 12 6 0 0.411537 0.000002 1.423076 13 6 0 -0.176918 -1.219051 1.093136 14 1 0 1.485740 0.000003 1.609983 15 1 0 -1.260171 -1.299256 1.106811 16 1 0 0.344195 -2.145578 1.317617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493282 3.6095672 2.2990991 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 225.7134598392 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: "E:\Physical\Part 1 - Cope Rearrangement\BOATTSreoptberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543054322 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 -0.000237587 -0.000035224 0.000281643 2 1 -0.000109619 -0.000373658 0.000276178 3 1 0.000389300 -0.000055000 0.000187315 4 6 -0.000237587 -0.000035224 -0.000281643 5 1 -0.000109619 -0.000373658 -0.000276178 6 1 0.000389300 -0.000055000 -0.000187315 7 6 0.000436596 -0.000004514 -0.000820795 8 1 -0.000522767 -0.000000286 0.000023214 9 6 -0.000232849 0.000043166 -0.000286338 10 1 0.000388468 0.000052413 -0.000179470 11 1 -0.000111542 0.000373103 -0.000270096 12 6 0.000436596 -0.000004514 0.000820795 13 6 -0.000232849 0.000043166 0.000286338 14 1 -0.000522767 -0.000000286 -0.000023214 15 1 0.000388468 0.000052413 0.000179470 16 1 -0.000111542 0.000373103 0.000270096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820795 RMS 0.000305593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870095 RMS 0.000220714 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 --- -0.03077 0.00197 0.00563 0.00816 0.01045 Eigenvalues --- 0.01100 0.01242 0.01539 0.02302 0.02575 Eigenvalues --- 0.02675 0.02735 0.02813 0.02825 0.03104 Eigenvalues --- 0.04173 0.04584 0.05257 0.05328 0.05415 Eigenvalues --- 0.05973 0.06090 0.06817 0.06964 0.09798 Eigenvalues --- 0.12170 0.12375 0.17163 0.32737 0.33746 Eigenvalues --- 0.37599 0.37851 0.38527 0.38734 0.38798 Eigenvalues --- 0.38806 0.38819 0.38879 0.40208 0.42247 Eigenvalues --- 0.46034 0.54610 Eigenvectors required to have negative eigenvalues: R3 R13 D3 D22 D55 1 -0.51181 0.51153 -0.15636 0.15636 -0.15635 D35 D27 D16 D32 D52 1 0.15635 -0.11659 0.11659 -0.11642 0.11642 RFO step: Lambda0=1.238143563D-10 Lambda=-6.47892112D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00505008 RMS(Int)= 0.00000586 Iteration 2 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 ClnCor: largest displacement from symmetrization is 2.57D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05311 0.00043 0.00000 0.00107 0.00107 2.05419 R2 2.05281 0.00039 0.00000 0.00111 0.00111 2.05392 R3 4.13139 0.00087 0.00000 0.03081 0.03081 4.16221 R4 2.63292 0.00052 0.00000 0.00015 0.00015 2.63307 R5 4.18268 0.00027 0.00000 0.01960 0.01960 4.20228 R6 2.05311 0.00043 0.00000 0.00107 0.00107 2.05419 R7 2.05281 0.00039 0.00000 0.00111 0.00111 2.05392 R8 2.63292 0.00052 0.00000 0.00015 0.00015 2.63307 R9 2.06045 0.00051 0.00000 0.00153 0.00153 2.06198 R10 2.63292 0.00052 0.00000 0.00016 0.00016 2.63308 R11 2.05282 0.00039 0.00000 0.00110 0.00110 2.05392 R12 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 R13 4.13145 0.00087 0.00000 0.03077 0.03077 4.16223 R14 4.18314 0.00027 0.00000 0.01923 0.01923 4.20237 R15 2.63292 0.00052 0.00000 0.00016 0.00016 2.63308 R16 2.06045 0.00051 0.00000 0.00153 0.00153 2.06198 R17 2.05282 0.00039 0.00000 0.00110 0.00110 2.05392 R18 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 A1 1.99630 -0.00002 0.00000 0.00051 0.00051 1.99681 A2 1.77882 0.00013 0.00000 0.00060 0.00060 1.77942 A3 2.08825 -0.00003 0.00000 0.00111 0.00111 2.08936 A4 1.58329 -0.00015 0.00000 -0.00274 -0.00274 1.58055 A5 2.07463 0.00000 0.00000 0.00095 0.00094 2.07558 A6 1.80989 0.00010 0.00000 -0.00282 -0.00282 1.80707 A7 1.55830 0.00015 0.00000 0.00274 0.00274 1.56104 A8 1.77882 0.00013 0.00000 0.00060 0.00060 1.77942 A9 1.58329 -0.00015 0.00000 -0.00274 -0.00274 1.58055 A10 1.80989 0.00010 0.00000 -0.00282 -0.00282 1.80707 A11 1.99630 -0.00002 0.00000 0.00051 0.00051 1.99681 A12 2.08825 -0.00003 0.00000 0.00111 0.00111 2.08936 A13 2.07463 0.00000 0.00000 0.00095 0.00094 2.07558 A14 1.55830 0.00015 0.00000 0.00274 0.00274 1.56104 A15 2.04507 -0.00003 0.00000 -0.00058 -0.00058 2.04449 A16 2.13067 0.00001 0.00000 0.00290 0.00290 2.13357 A17 2.04507 -0.00002 0.00000 -0.00057 -0.00058 2.04449 A18 2.07463 0.00000 0.00000 0.00095 0.00094 2.07557 A19 2.08822 -0.00003 0.00000 0.00114 0.00114 2.08936 A20 1.80988 0.00010 0.00000 -0.00282 -0.00281 1.80706 A21 1.99625 -0.00002 0.00000 0.00056 0.00056 1.99680 A22 1.58339 -0.00015 0.00000 -0.00282 -0.00282 1.58057 A23 1.77891 0.00013 0.00000 0.00052 0.00052 1.77943 A24 1.55821 0.00015 0.00000 0.00282 0.00282 1.56102 A25 2.13067 0.00001 0.00000 0.00290 0.00290 2.13357 A26 2.04507 -0.00003 0.00000 -0.00058 -0.00058 2.04449 A27 2.04507 -0.00002 0.00000 -0.00057 -0.00058 2.04449 A28 1.80988 0.00010 0.00000 -0.00282 -0.00281 1.80706 A29 1.58339 -0.00015 0.00000 -0.00282 -0.00282 1.58057 A30 1.77891 0.00013 0.00000 0.00052 0.00052 1.77943 A31 2.07463 0.00000 0.00000 0.00095 0.00094 2.07557 A32 2.08822 -0.00003 0.00000 0.00114 0.00114 2.08936 A33 1.99625 -0.00002 0.00000 0.00056 0.00056 1.99680 A34 1.55821 0.00015 0.00000 0.00282 0.00282 1.56102 D1 1.80536 0.00008 0.00000 -0.00056 -0.00056 1.80480 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.85181 -0.00002 0.00000 0.00468 0.00468 -1.84713 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.00926 0.00004 0.00000 0.00006 0.00007 -2.00919 D6 2.17952 0.00007 0.00000 0.00030 0.00030 2.17982 D7 2.00926 -0.00004 0.00000 -0.00006 -0.00007 2.00919 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.09441 0.00003 0.00000 0.00024 0.00023 -2.09417 D10 -2.17952 -0.00007 0.00000 -0.00030 -0.00030 -2.17982 D11 2.09441 -0.00003 0.00000 -0.00024 -0.00023 2.09417 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.07891 -0.00001 0.00000 -0.00362 -0.00362 -3.08253 D14 -0.32014 -0.00014 0.00000 0.00138 0.00138 -0.31876 D15 0.60571 0.00009 0.00000 -0.00895 -0.00895 0.59675 D16 -2.91871 -0.00004 0.00000 -0.00395 -0.00395 -2.92266 D17 -1.11471 0.00021 0.00000 -0.00433 -0.00433 -1.11904 D18 1.64406 0.00008 0.00000 0.00067 0.00067 1.64473 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -1.80536 -0.00008 0.00000 0.00056 0.00056 -1.80480 D22 1.85181 0.00002 0.00000 -0.00468 -0.00468 1.84713 D23 -1.64406 -0.00008 0.00000 -0.00067 -0.00067 -1.64473 D24 1.11471 -0.00021 0.00000 0.00433 0.00433 1.11904 D25 0.32014 0.00014 0.00000 -0.00138 -0.00138 0.31876 D26 3.07891 0.00001 0.00000 0.00362 0.00362 3.08253 D27 2.91871 0.00004 0.00000 0.00395 0.00395 2.92266 D28 -0.60571 -0.00009 0.00000 0.00895 0.00895 -0.59675 D29 0.60582 0.00009 0.00000 -0.00904 -0.00905 0.59677 D30 -3.07900 -0.00001 0.00000 -0.00354 -0.00354 -3.08254 D31 -1.11470 0.00021 0.00000 -0.00434 -0.00434 -1.11904 D32 -2.91860 -0.00004 0.00000 -0.00405 -0.00405 -2.92264 D33 -0.32023 -0.00014 0.00000 0.00146 0.00146 -0.31877 D34 1.64407 0.00008 0.00000 0.00066 0.00066 1.64473 D35 -1.85185 -0.00002 0.00000 0.00472 0.00472 -1.84714 D36 1.80551 0.00007 0.00000 -0.00068 -0.00068 1.80483 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.09443 -0.00003 0.00000 -0.00026 -0.00025 2.09417 D40 -2.17953 -0.00007 0.00000 -0.00030 -0.00030 -2.17982 D41 -2.09443 0.00003 0.00000 0.00026 0.00025 -2.09417 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.00923 -0.00004 0.00000 -0.00004 -0.00004 2.00919 D44 2.17953 0.00007 0.00000 0.00030 0.00030 2.17982 D45 -2.00923 0.00004 0.00000 0.00004 0.00004 -2.00919 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.11470 -0.00021 0.00000 0.00434 0.00434 1.11904 D49 -0.60582 -0.00009 0.00000 0.00904 0.00905 -0.59677 D50 3.07900 0.00001 0.00000 0.00354 0.00354 3.08254 D51 -1.64407 -0.00008 0.00000 -0.00066 -0.00066 -1.64473 D52 2.91860 0.00004 0.00000 0.00405 0.00405 2.92264 D53 0.32023 0.00014 0.00000 -0.00146 -0.00146 0.31877 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 1.85185 0.00002 0.00000 -0.00472 -0.00472 1.84714 D56 -1.80551 -0.00007 0.00000 0.00068 0.00068 -1.80483 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.016840 0.001800 NO RMS Displacement 0.005052 0.001200 NO Predicted change in Energy=-3.250513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176693 -1.220082 1.101273 2 1 0 -0.344589 -2.147017 1.326410 3 1 0 1.260561 -1.300325 1.111874 4 6 0 0.176693 -1.220082 -1.101273 5 1 0 -0.344589 -2.147017 -1.326410 6 1 0 1.260561 -1.300325 -1.111874 7 6 0 -0.411895 0.000018 -1.427427 8 1 0 -1.487033 0.000019 -1.613669 9 6 0 0.176698 1.220120 -1.101278 10 1 0 1.260567 1.300361 -1.111898 11 1 0 -0.344582 2.147053 -1.326430 12 6 0 -0.411895 0.000018 1.427427 13 6 0 0.176698 1.220120 1.101278 14 1 0 -1.487033 0.000019 1.613669 15 1 0 1.260567 1.300361 1.111898 16 1 0 -0.344582 2.147053 1.326430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087028 0.000000 3 H 1.086886 1.827408 0.000000 4 C 2.202546 2.650394 2.465609 0.000000 5 H 2.650394 2.652821 3.039511 1.087028 0.000000 6 H 2.465609 3.039511 2.223748 1.086886 1.827408 7 C 2.868694 3.492551 3.306970 1.393361 2.150463 8 H 3.409918 3.815627 4.082739 2.125837 2.448971 9 C 3.287220 4.183661 3.524974 2.440202 3.414679 10 H 3.524988 4.517332 3.421802 2.743634 3.808800 11 H 4.183666 5.047434 4.517325 3.414677 4.294069 12 C 1.393361 2.150463 2.141862 2.868694 3.492551 13 C 2.440202 3.414679 2.743631 3.287220 4.183661 14 H 2.125837 2.448971 3.080904 3.409918 3.815627 15 H 2.743634 3.808800 2.600686 3.524988 4.517332 16 H 3.414677 4.294069 3.808796 4.183666 5.047434 6 7 8 9 10 6 H 0.000000 7 C 2.141862 0.000000 8 H 3.080904 1.091150 0.000000 9 C 2.743631 1.393365 2.125840 0.000000 10 H 2.600686 2.141864 3.080904 1.086886 0.000000 11 H 3.808796 2.150463 2.448971 1.087028 1.827406 12 C 3.306970 2.854855 3.225553 2.868700 3.306992 13 C 3.524974 2.868700 3.409925 2.202555 2.465635 14 H 4.082739 3.225553 3.227339 3.409925 4.082758 15 H 3.421802 3.306992 4.082758 2.465635 2.223796 16 H 4.517325 3.492566 3.815643 2.650415 3.039545 11 12 13 14 15 11 H 0.000000 12 C 3.492566 0.000000 13 C 2.650415 1.393365 0.000000 14 H 3.815643 1.091150 2.125840 0.000000 15 H 3.039545 2.141864 1.086886 3.080904 0.000000 16 H 2.652860 2.150463 1.087028 2.448971 1.827406 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 -0.689511 1.022024 1.101273 2 1 0 -0.622756 2.083385 1.326410 3 1 0 -1.700587 0.623360 1.111874 4 6 0 -0.689511 1.022024 -1.101273 5 1 0 -0.622756 2.083385 -1.326410 6 1 0 -1.700587 0.623360 -1.111874 7 6 0 0.370744 0.178852 -1.427427 8 1 0 1.339093 0.645995 -1.613669 9 6 0 0.370744 -1.175803 -1.101278 10 1 0 -0.570603 -1.719011 -1.111898 11 1 0 1.242996 -1.784172 -1.326430 12 6 0 0.370744 0.178852 1.427427 13 6 0 0.370744 -1.175803 1.101278 14 1 0 1.339093 0.645995 1.613669 15 1 0 -0.570603 -1.719011 1.111898 16 1 0 1.242996 -1.784172 1.326430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424720 3.5754503 2.2837254 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 225.2400250721 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: "E:\Physical\Part 1 - Cope Rearrangement\BOATTSreoptberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974852 0.000000 0.000000 -0.222851 Ang= -25.75 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543078532 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 0.000007984 -0.000008556 0.000081444 2 1 0.000014555 0.000021124 0.000023129 3 1 -0.000013496 0.000006856 -0.000006988 4 6 0.000007984 -0.000008556 -0.000081444 5 1 0.000014555 0.000021124 -0.000023129 6 1 -0.000013496 0.000006856 0.000006988 7 6 -0.000054784 -0.000030681 -0.000262326 8 1 0.000012060 0.000017643 0.000052117 9 6 0.000022948 0.000009987 0.000060888 10 1 -0.000011363 0.000001104 -0.000042395 11 1 0.000022096 -0.000017477 -0.000028304 12 6 -0.000054784 -0.000030681 0.000262326 13 6 0.000022948 0.000009987 -0.000060888 14 1 0.000012060 0.000017643 -0.000052117 15 1 -0.000011363 0.000001104 0.000042395 16 1 0.000022096 -0.000017477 0.000028304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262326 RMS 0.000061923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165415 RMS 0.000030906 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 --- -0.03090 0.00197 0.00563 0.00853 0.01031 Eigenvalues --- 0.01103 0.01242 0.01538 0.02302 0.02575 Eigenvalues --- 0.02674 0.02724 0.02813 0.02825 0.03104 Eigenvalues --- 0.04173 0.04584 0.05257 0.05328 0.05370 Eigenvalues --- 0.05972 0.06069 0.06740 0.06817 0.09798 Eigenvalues --- 0.12169 0.12375 0.17026 0.32737 0.33746 Eigenvalues --- 0.37599 0.37858 0.38525 0.38734 0.38798 Eigenvalues --- 0.38809 0.38819 0.38886 0.40208 0.42246 Eigenvalues --- 0.46033 0.54610 Eigenvectors required to have negative eigenvalues: R3 R13 D3 D22 D55 1 -0.52470 0.49796 -0.15845 0.15845 -0.15470 D35 D27 D16 D28 D15 1 0.15470 -0.11907 0.11907 -0.11900 0.11900 RFO step: Lambda0=1.611501743D-07 Lambda=-1.32687268D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066583 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.05D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05419 -0.00002 0.00000 -0.00005 -0.00005 2.05414 R2 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05390 R3 4.16221 0.00017 0.00000 0.00199 0.00199 4.16419 R4 2.63307 0.00001 0.00000 0.00026 0.00026 2.63333 R5 4.20228 0.00003 0.00000 0.00105 0.00105 4.20333 R6 2.05419 -0.00002 0.00000 -0.00005 -0.00005 2.05414 R7 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05390 R8 2.63307 0.00001 0.00000 0.00026 0.00026 2.63333 R9 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R10 2.63308 0.00003 0.00000 -0.00015 -0.00015 2.63293 R11 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R12 2.05419 -0.00002 0.00000 -0.00004 -0.00004 2.05415 R13 4.16223 0.00010 0.00000 0.00469 0.00469 4.16691 R14 4.20237 0.00003 0.00000 0.00330 0.00330 4.20567 R15 2.63308 0.00003 0.00000 -0.00015 -0.00015 2.63293 R16 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R17 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R18 2.05419 -0.00002 0.00000 -0.00004 -0.00004 2.05415 A1 1.99681 0.00001 0.00000 0.00002 0.00002 1.99682 A2 1.77942 0.00001 0.00000 0.00026 0.00026 1.77968 A3 2.08936 -0.00001 0.00000 0.00007 0.00007 2.08943 A4 1.58055 -0.00003 0.00000 -0.00023 -0.00023 1.58032 A5 2.07558 0.00000 0.00000 -0.00026 -0.00026 2.07532 A6 1.80707 0.00004 0.00000 0.00026 0.00026 1.80733 A7 1.56104 0.00003 0.00000 0.00023 0.00023 1.56127 A8 1.77942 0.00001 0.00000 0.00026 0.00026 1.77968 A9 1.58055 -0.00003 0.00000 -0.00023 -0.00023 1.58032 A10 1.80707 0.00004 0.00000 0.00026 0.00026 1.80733 A11 1.99681 0.00001 0.00000 0.00002 0.00002 1.99682 A12 2.08936 -0.00001 0.00000 0.00007 0.00007 2.08943 A13 2.07558 0.00000 0.00000 -0.00026 -0.00026 2.07532 A14 1.56104 0.00003 0.00000 0.00023 0.00023 1.56127 A15 2.04449 0.00005 0.00000 0.00019 0.00019 2.04468 A16 2.13357 -0.00010 0.00000 -0.00037 -0.00037 2.13320 A17 2.04449 0.00003 0.00000 -0.00002 -0.00002 2.04447 A18 2.07557 -0.00001 0.00000 0.00010 0.00010 2.07568 A19 2.08936 -0.00002 0.00000 0.00015 0.00015 2.08951 A20 1.80706 0.00005 0.00000 -0.00023 -0.00023 1.80683 A21 1.99680 0.00000 0.00000 0.00004 0.00004 1.99684 A22 1.58057 -0.00002 0.00000 -0.00034 -0.00034 1.58023 A23 1.77943 0.00001 0.00000 -0.00001 -0.00001 1.77942 A24 1.56102 0.00002 0.00000 0.00034 0.00034 1.56136 A25 2.13357 -0.00010 0.00000 -0.00037 -0.00037 2.13320 A26 2.04449 0.00005 0.00000 0.00019 0.00019 2.04468 A27 2.04449 0.00003 0.00000 -0.00002 -0.00002 2.04447 A28 1.80706 0.00005 0.00000 -0.00023 -0.00023 1.80683 A29 1.58057 -0.00002 0.00000 -0.00034 -0.00034 1.58023 A30 1.77943 0.00001 0.00000 -0.00001 -0.00001 1.77942 A31 2.07557 -0.00001 0.00000 0.00010 0.00010 2.07568 A32 2.08936 -0.00002 0.00000 0.00015 0.00015 2.08951 A33 1.99680 0.00000 0.00000 0.00004 0.00004 1.99684 A34 1.56102 0.00002 0.00000 0.00034 0.00034 1.56136 D1 1.80480 0.00000 0.00000 0.00018 0.00018 1.80498 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.84713 -0.00002 0.00000 -0.00013 -0.00013 -1.84726 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.00919 0.00000 0.00000 0.00001 0.00001 -2.00918 D6 2.17982 0.00001 0.00000 0.00030 0.00030 2.18012 D7 2.00919 0.00000 0.00000 -0.00001 -0.00001 2.00918 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.09417 0.00001 0.00000 0.00029 0.00029 -2.09388 D10 -2.17982 -0.00001 0.00000 -0.00030 -0.00030 -2.18012 D11 2.09417 -0.00001 0.00000 -0.00029 -0.00029 2.09388 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.08253 0.00000 0.00000 -0.00084 -0.00084 -3.08337 D14 -0.31876 -0.00004 0.00000 -0.00144 -0.00144 -0.32020 D15 0.59675 0.00001 0.00000 -0.00050 -0.00050 0.59626 D16 -2.92266 -0.00002 0.00000 -0.00110 -0.00110 -2.92376 D17 -1.11904 0.00004 0.00000 -0.00030 -0.00030 -1.11934 D18 1.64473 0.00000 0.00000 -0.00090 -0.00090 1.64383 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -1.80480 0.00000 0.00000 -0.00018 -0.00018 -1.80498 D22 1.84713 0.00002 0.00000 0.00013 0.00013 1.84726 D23 -1.64473 0.00000 0.00000 0.00090 0.00090 -1.64383 D24 1.11904 -0.00004 0.00000 0.00030 0.00030 1.11934 D25 0.31876 0.00004 0.00000 0.00144 0.00144 0.32020 D26 3.08253 0.00000 0.00000 0.00084 0.00084 3.08337 D27 2.92266 0.00002 0.00000 0.00110 0.00110 2.92376 D28 -0.59675 -0.00001 0.00000 0.00050 0.00050 -0.59626 D29 0.59677 0.00003 0.00000 -0.00056 -0.00056 0.59621 D30 -3.08254 -0.00001 0.00000 0.00005 0.00005 -3.08249 D31 -1.11904 0.00003 0.00000 -0.00006 -0.00006 -1.11910 D32 -2.92264 0.00000 0.00000 -0.00112 -0.00111 -2.92376 D33 -0.31877 -0.00004 0.00000 -0.00051 -0.00051 -0.31928 D34 1.64473 0.00000 0.00000 -0.00061 -0.00061 1.64412 D35 -1.84714 -0.00004 0.00000 0.00044 0.00044 -1.84670 D36 1.80483 0.00000 0.00000 -0.00016 -0.00016 1.80466 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.09417 0.00000 0.00000 -0.00002 -0.00002 2.09415 D40 -2.17982 -0.00001 0.00000 -0.00006 -0.00006 -2.17989 D41 -2.09417 0.00000 0.00000 0.00002 0.00002 -2.09415 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.00919 0.00000 0.00000 -0.00004 -0.00004 2.00915 D44 2.17982 0.00001 0.00000 0.00006 0.00006 2.17989 D45 -2.00919 0.00000 0.00000 0.00004 0.00004 -2.00915 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.11904 -0.00003 0.00000 0.00006 0.00006 1.11910 D49 -0.59677 -0.00003 0.00000 0.00056 0.00056 -0.59621 D50 3.08254 0.00001 0.00000 -0.00005 -0.00005 3.08249 D51 -1.64473 0.00000 0.00000 0.00061 0.00061 -1.64412 D52 2.92264 0.00000 0.00000 0.00112 0.00111 2.92376 D53 0.31877 0.00004 0.00000 0.00051 0.00051 0.31928 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 1.84714 0.00004 0.00000 -0.00044 -0.00044 1.84670 D56 -1.80483 0.00000 0.00000 0.00016 0.00016 -1.80466 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002343 0.001800 NO RMS Displacement 0.000666 0.001200 YES Predicted change in Energy=-5.828610D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176630 -1.220033 1.101798 2 1 0 -0.344181 -2.147139 1.327203 3 1 0 1.260527 -1.299782 1.112152 4 6 0 0.176630 -1.220033 -1.101798 5 1 0 -0.344181 -2.147139 -1.327203 6 1 0 1.260527 -1.299782 -1.112152 7 6 0 -0.412179 0.000012 -1.428340 8 1 0 -1.487408 0.000153 -1.613890 9 6 0 0.176712 1.219969 -1.102518 10 1 0 1.260593 1.299920 -1.112771 11 1 0 -0.344273 2.147047 -1.327656 12 6 0 -0.412179 0.000012 1.428340 13 6 0 0.176712 1.219969 1.102518 14 1 0 -1.487408 0.000153 1.613890 15 1 0 1.260593 1.299920 1.112771 16 1 0 -0.344273 2.147047 1.327656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087004 0.000000 3 H 1.086877 1.827389 0.000000 4 C 2.203597 2.651569 2.466328 0.000000 5 H 2.651569 2.654407 3.040322 1.087004 0.000000 6 H 2.466328 3.040322 2.224305 1.086877 1.827389 7 C 2.869983 3.493980 3.307795 1.393497 2.150607 8 H 3.410695 3.816788 4.083172 2.126057 2.449495 9 C 3.288255 4.184769 3.525417 2.440003 3.414562 10 H 3.525544 4.517853 3.421803 2.743221 3.808346 11 H 4.184593 5.048595 4.517597 3.414613 4.294186 12 C 1.393497 2.150607 2.141818 2.869983 3.493980 13 C 2.440003 3.414562 2.742972 3.288255 4.184769 14 H 2.126057 2.449495 3.081026 3.410695 3.816788 15 H 2.743221 3.808346 2.599702 3.525544 4.517853 16 H 3.414613 4.294186 3.808209 4.184593 5.048595 6 7 8 9 10 6 H 0.000000 7 C 2.141818 0.000000 8 H 3.081026 1.091122 0.000000 9 C 2.742972 1.393288 2.125735 0.000000 10 H 2.599702 2.141847 3.080913 1.086874 0.000000 11 H 3.808209 2.150467 2.449049 1.087008 1.827401 12 C 3.307795 2.856680 3.226652 2.870597 3.308349 13 C 3.525417 2.870597 3.411176 2.205035 2.467528 14 H 4.083172 3.226652 3.227780 3.411176 4.083575 15 H 3.421803 3.308349 4.083575 2.467528 2.225542 16 H 4.517597 3.494265 3.816884 2.652667 3.041201 11 12 13 14 15 11 H 0.000000 12 C 3.494265 0.000000 13 C 2.652667 1.393288 0.000000 14 H 3.816884 1.091122 2.125735 0.000000 15 H 3.041201 2.141847 1.086874 3.080913 0.000000 16 H 2.655312 2.150467 1.087008 2.449049 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 -0.177009 1.220022 1.101798 2 1 0 0.343771 2.147146 1.327203 3 1 0 -1.260909 1.299734 1.112152 4 6 0 -0.177009 1.220022 -1.101798 5 1 0 0.343771 2.147146 -1.327203 6 1 0 -1.260909 1.299734 -1.112152 7 6 0 0.411841 -0.000003 -1.428340 8 1 0 1.487071 -0.000108 -1.613890 9 6 0 -0.177009 -1.219980 -1.102518 10 1 0 -1.260886 -1.299968 -1.112771 11 1 0 0.344008 -2.147040 -1.327656 12 6 0 0.411841 -0.000003 1.428340 13 6 0 -0.177009 -1.219980 1.102518 14 1 0 1.487071 -0.000108 1.613890 15 1 0 -1.260886 -1.299968 1.112771 16 1 0 0.344008 -2.147040 1.327656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428447 3.5709136 2.2821015 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 225.1920512732 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: "E:\Physical\Part 1 - Cope Rearrangement\BOATTSreoptberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974854 0.000000 0.000000 0.222843 Ang= 25.75 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543092599 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 -0.000014635 0.000020635 0.000018086 2 1 -0.000002228 0.000006548 0.000004260 3 1 -0.000013210 -0.000009808 0.000037894 4 6 -0.000014635 0.000020635 -0.000018086 5 1 -0.000002228 0.000006548 -0.000004260 6 1 -0.000013210 -0.000009808 -0.000037894 7 6 0.000060604 0.000038248 0.000137499 8 1 0.000008005 -0.000016376 -0.000047308 9 6 -0.000026925 -0.000025652 -0.000169376 10 1 -0.000010359 -0.000004216 0.000013259 11 1 -0.000001252 -0.000009379 -0.000001689 12 6 0.000060604 0.000038248 -0.000137499 13 6 -0.000026925 -0.000025652 0.000169376 14 1 0.000008005 -0.000016376 0.000047308 15 1 -0.000010359 -0.000004216 -0.000013259 16 1 -0.000001252 -0.000009379 0.000001689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169376 RMS 0.000049923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081038 RMS 0.000018066 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 --- -0.03881 -0.00107 0.00197 0.00563 0.01059 Eigenvalues --- 0.01169 0.01242 0.02138 0.02302 0.02575 Eigenvalues --- 0.02648 0.02730 0.02813 0.02825 0.03104 Eigenvalues --- 0.04173 0.04584 0.05257 0.05279 0.05334 Eigenvalues --- 0.05892 0.05977 0.06691 0.06817 0.09798 Eigenvalues --- 0.12188 0.12375 0.17461 0.32736 0.33746 Eigenvalues --- 0.37599 0.37843 0.38525 0.38734 0.38787 Eigenvalues --- 0.38798 0.38819 0.38870 0.40208 0.42246 Eigenvalues --- 0.46033 0.54519 Eigenvectors required to have negative eigenvalues: R13 R3 R14 D55 D35 1 0.62112 -0.37637 0.17576 -0.17369 0.17369 D29 D49 D3 D22 D32 1 -0.14627 0.14627 -0.12934 0.12934 -0.12351 RFO step: Lambda0=2.368300414D-07 Lambda=-1.07623396D-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)= 0.02345396 RMS(Int)= 0.00119269 Iteration 2 RMS(Cart)= 0.00145364 RMS(Int)= 0.00030811 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00030811 ClnCor: largest displacement from symmetrization is 8.79D-07 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05414 0.00000 0.00000 -0.00146 -0.00146 2.05268 R2 2.05390 -0.00001 0.00000 -0.00149 -0.00148 2.05242 R3 4.16419 0.00001 0.00000 0.21179 0.21146 4.37565 R4 2.63333 -0.00004 0.00000 -0.01661 -0.01662 2.61671 R5 4.20333 0.00002 0.00000 0.10524 0.10549 4.30882 R6 2.05414 0.00000 0.00000 -0.00146 -0.00146 2.05268 R7 2.05390 -0.00001 0.00000 -0.00149 -0.00148 2.05242 R8 2.63333 -0.00004 0.00000 -0.01661 -0.01662 2.61671 R9 2.06192 0.00000 0.00000 0.00033 0.00033 2.06225 R10 2.63293 -0.00006 0.00000 -0.00185 -0.00183 2.63110 R11 2.05389 -0.00001 0.00000 -0.00097 -0.00097 2.05292 R12 2.05415 -0.00001 0.00000 -0.00148 -0.00148 2.05266 R13 4.16691 0.00008 0.00000 0.12569 0.12588 4.29279 R14 4.20567 0.00002 0.00000 0.09433 0.09422 4.29989 R15 2.63293 -0.00006 0.00000 -0.00185 -0.00183 2.63110 R16 2.06192 0.00000 0.00000 0.00033 0.00033 2.06225 R17 2.05389 -0.00001 0.00000 -0.00097 -0.00097 2.05292 R18 2.05415 -0.00001 0.00000 -0.00148 -0.00148 2.05266 A1 1.99682 0.00000 0.00000 0.01063 0.00997 2.00679 A2 1.77968 0.00001 0.00000 -0.00771 -0.00769 1.77198 A3 2.08943 -0.00001 0.00000 0.00938 0.00848 2.09791 A4 1.58032 0.00000 0.00000 -0.02593 -0.02581 1.55451 A5 2.07532 0.00001 0.00000 0.01562 0.01450 2.08982 A6 1.80733 -0.00001 0.00000 -0.03435 -0.03402 1.77331 A7 1.56127 0.00000 0.00000 0.02593 0.02581 1.58708 A8 1.77968 0.00001 0.00000 -0.00771 -0.00769 1.77198 A9 1.58032 0.00000 0.00000 -0.02593 -0.02581 1.55451 A10 1.80733 -0.00001 0.00000 -0.03434 -0.03402 1.77331 A11 1.99682 0.00000 0.00000 0.01063 0.00997 2.00679 A12 2.08943 -0.00001 0.00000 0.00938 0.00848 2.09791 A13 2.07532 0.00001 0.00000 0.01562 0.01450 2.08982 A14 1.56127 0.00000 0.00000 0.02593 0.02581 1.58708 A15 2.04468 -0.00003 0.00000 -0.00320 -0.00396 2.04073 A16 2.13320 0.00005 0.00000 0.02262 0.02214 2.15534 A17 2.04447 -0.00001 0.00000 0.00133 0.00069 2.04516 A18 2.07568 0.00001 0.00000 0.00487 0.00458 2.08026 A19 2.08951 0.00000 0.00000 0.00359 0.00330 2.09281 A20 1.80683 -0.00002 0.00000 -0.01888 -0.01855 1.78828 A21 1.99684 0.00000 0.00000 0.00801 0.00792 2.00476 A22 1.58023 -0.00001 0.00000 -0.00763 -0.00771 1.57252 A23 1.77942 0.00001 0.00000 -0.00443 -0.00446 1.77497 A24 1.56136 0.00001 0.00000 0.00763 0.00771 1.56907 A25 2.13320 0.00005 0.00000 0.02262 0.02214 2.15534 A26 2.04468 -0.00003 0.00000 -0.00320 -0.00396 2.04073 A27 2.04447 -0.00001 0.00000 0.00133 0.00069 2.04516 A28 1.80683 -0.00002 0.00000 -0.01888 -0.01855 1.78828 A29 1.58023 -0.00001 0.00000 -0.00763 -0.00771 1.57252 A30 1.77942 0.00001 0.00000 -0.00443 -0.00446 1.77497 A31 2.07568 0.00001 0.00000 0.00487 0.00458 2.08026 A32 2.08951 0.00000 0.00000 0.00359 0.00330 2.09281 A33 1.99684 0.00000 0.00000 0.00801 0.00792 2.00476 A34 1.56136 0.00001 0.00000 0.00763 0.00771 1.56907 D1 1.80498 0.00001 0.00000 -0.01941 -0.01964 1.78534 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.84726 0.00000 0.00000 0.05200 0.05223 -1.79503 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.00918 0.00000 0.00000 -0.00389 -0.00361 -2.01279 D6 2.18012 0.00000 0.00000 -0.00762 -0.00770 2.17242 D7 2.00918 0.00000 0.00000 0.00389 0.00361 2.01279 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.09388 -0.00001 0.00000 -0.00373 -0.00410 -2.09798 D10 -2.18012 0.00000 0.00000 0.00762 0.00770 -2.17242 D11 2.09388 0.00001 0.00000 0.00373 0.00410 2.09798 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.08337 0.00000 0.00000 -0.01025 -0.01022 -3.09359 D14 -0.32020 0.00002 0.00000 0.05169 0.05177 -0.26843 D15 0.59626 0.00000 0.00000 -0.08601 -0.08644 0.50981 D16 -2.92376 0.00002 0.00000 -0.02407 -0.02445 -2.94821 D17 -1.11934 0.00000 0.00000 -0.03991 -0.03995 -1.15929 D18 1.64383 0.00002 0.00000 0.02203 0.02204 1.66587 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -1.80498 -0.00001 0.00000 0.01941 0.01964 -1.78534 D22 1.84726 0.00000 0.00000 -0.05200 -0.05223 1.79503 D23 -1.64383 -0.00002 0.00000 -0.02203 -0.02204 -1.66587 D24 1.11934 0.00000 0.00000 0.03991 0.03995 1.15929 D25 0.32020 -0.00002 0.00000 -0.05169 -0.05177 0.26843 D26 3.08337 0.00000 0.00000 0.01025 0.01022 3.09359 D27 2.92376 -0.00002 0.00000 0.02407 0.02445 2.94821 D28 -0.59626 0.00000 0.00000 0.08601 0.08644 -0.50981 D29 0.59621 -0.00002 0.00000 -0.06628 -0.06629 0.52992 D30 -3.08249 0.00000 0.00000 -0.03027 -0.03041 -3.11290 D31 -1.11910 0.00001 0.00000 -0.04759 -0.04758 -1.16668 D32 -2.92376 0.00000 0.00000 -0.00527 -0.00508 -2.92884 D33 -0.31928 0.00002 0.00000 0.03074 0.03080 -0.28848 D34 1.64412 0.00002 0.00000 0.01342 0.01362 1.65774 D35 -1.84670 0.00003 0.00000 0.02540 0.02515 -1.82154 D36 1.80466 0.00001 0.00000 -0.00753 -0.00767 1.79699 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.09415 0.00000 0.00000 0.00007 0.00008 2.09423 D40 -2.17989 0.00000 0.00000 0.00600 0.00594 -2.17395 D41 -2.09415 0.00000 0.00000 -0.00007 -0.00008 -2.09423 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.00915 0.00000 0.00000 0.00593 0.00586 2.01501 D44 2.17989 0.00000 0.00000 -0.00600 -0.00594 2.17395 D45 -2.00915 0.00000 0.00000 -0.00593 -0.00586 -2.01501 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.11910 -0.00001 0.00000 0.04759 0.04758 1.16668 D49 -0.59621 0.00002 0.00000 0.06628 0.06629 -0.52992 D50 3.08249 0.00000 0.00000 0.03027 0.03041 3.11290 D51 -1.64412 -0.00002 0.00000 -0.01342 -0.01362 -1.65774 D52 2.92376 0.00000 0.00000 0.00527 0.00508 2.92884 D53 0.31928 -0.00002 0.00000 -0.03074 -0.03080 0.28848 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 1.84670 -0.00003 0.00000 -0.02540 -0.02515 1.82154 D56 -1.80466 -0.00001 0.00000 0.00753 0.00767 -1.79699 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.105728 0.001800 NO RMS Displacement 0.024496 0.001200 NO Predicted change in Energy=-1.014274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178740 -1.221903 1.157747 2 1 0 -0.349280 -2.146013 1.374813 3 1 0 1.261460 -1.305569 1.140064 4 6 0 0.178740 -1.221903 -1.157747 5 1 0 -0.349280 -2.146013 -1.374813 6 1 0 1.261460 -1.305569 -1.140064 7 6 0 -0.411325 -0.000568 -1.436249 8 1 0 -1.485977 -0.002797 -1.626120 9 6 0 0.178882 1.224155 -1.135824 10 1 0 1.262236 1.304865 -1.137702 11 1 0 -0.348314 2.147975 -1.356060 12 6 0 -0.411325 -0.000568 1.436249 13 6 0 0.178882 1.224155 1.135824 14 1 0 -1.485977 -0.002797 1.626120 15 1 0 1.262236 1.304865 1.137702 16 1 0 -0.348314 2.147975 1.356060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086233 0.000000 3 H 1.086092 1.831922 0.000000 4 C 2.315495 2.747116 2.541499 0.000000 5 H 2.747116 2.749627 3.102489 1.086233 0.000000 6 H 2.541499 3.102489 2.280128 1.086092 1.831922 7 C 2.927226 3.536786 3.337458 1.384702 2.147221 8 H 3.465172 3.858893 4.110644 2.115862 2.438977 9 C 3.353158 4.235597 3.570874 2.446156 3.419664 10 H 3.581565 4.562705 3.464474 2.749349 3.815988 11 H 4.237108 5.088811 4.555103 3.416604 4.294028 12 C 1.384702 2.147221 2.142186 2.927226 3.536786 13 C 2.446156 3.419664 2.751635 3.353158 4.235597 14 H 2.115862 2.438977 3.079265 3.465172 3.858893 15 H 2.749349 3.815988 2.610435 3.581565 4.562705 16 H 3.416604 4.294028 3.816410 4.237108 5.088811 6 7 8 9 10 6 H 0.000000 7 C 2.142186 0.000000 8 H 3.079265 1.091298 0.000000 9 C 2.751635 1.392317 2.125454 0.000000 10 H 2.610435 2.143384 3.082402 1.086358 0.000000 11 H 3.816410 2.150961 2.448065 1.086224 1.830952 12 C 3.337458 2.872498 3.245456 2.909269 3.336193 13 C 3.570874 2.909269 3.450434 2.271648 2.519740 14 H 4.110644 3.245456 3.252240 3.450434 4.111127 15 H 3.464474 3.336193 4.111127 2.519740 2.275403 16 H 4.555103 3.523804 3.848830 2.709403 3.086025 11 12 13 14 15 11 H 0.000000 12 C 3.523804 0.000000 13 C 2.709403 1.392317 0.000000 14 H 3.848830 1.091298 2.125454 0.000000 15 H 3.086025 2.143384 1.086358 3.082402 0.000000 16 H 2.712120 2.150961 1.086224 2.448065 1.830952 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 -0.178032 1.222265 1.157747 2 1 0 0.349934 2.146406 1.374813 3 1 0 -1.260757 1.305868 1.140064 4 6 0 -0.178032 1.222265 -1.157747 5 1 0 0.349934 2.146406 -1.374813 6 1 0 -1.260757 1.305868 -1.140064 7 6 0 0.412103 0.000964 -1.436249 8 1 0 1.486755 0.003255 -1.626120 9 6 0 -0.178032 -1.223793 -1.135824 10 1 0 -1.261382 -1.304566 -1.137702 11 1 0 0.349217 -2.147582 -1.356060 12 6 0 0.412103 0.000964 1.436249 13 6 0 -0.178032 -1.223793 1.135824 14 1 0 1.486755 0.003255 1.626120 15 1 0 -1.261382 -1.304566 1.137702 16 1 0 0.349217 -2.147582 1.356060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4253974 3.4224722 2.2169369 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 223.4512262933 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: "E:\Physical\Part 1 - Cope Rearrangement\BOATTSreoptberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000050 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542677737 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 0.001071365 -0.000932299 -0.000600598 2 1 -0.000117165 -0.000105337 -0.000314106 3 1 0.000289387 0.000076828 -0.000652200 4 6 0.001071365 -0.000932299 0.000600598 5 1 -0.000117165 -0.000105337 0.000314106 6 1 0.000289387 0.000076828 0.000652200 7 6 -0.002311533 -0.000544132 -0.002139470 8 1 -0.000023512 0.000379010 0.000328490 9 6 0.000925132 0.000794998 0.005130821 10 1 0.000193843 0.000154889 0.000092477 11 1 -0.000027516 0.000176044 0.000162289 12 6 -0.002311533 -0.000544132 0.002139470 13 6 0.000925132 0.000794998 -0.005130821 14 1 -0.000023512 0.000379010 -0.000328490 15 1 0.000193843 0.000154889 -0.000092477 16 1 -0.000027516 0.000176044 -0.000162289 ------------------------------------------------------------------- Cartesian Forces: Max 0.005130821 RMS 0.001313810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002975187 RMS 0.000526086 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 --- -0.03698 0.00197 0.00563 0.00670 0.01057 Eigenvalues --- 0.01172 0.01242 0.02114 0.02300 0.02574 Eigenvalues --- 0.02676 0.02742 0.02812 0.02824 0.03103 Eigenvalues --- 0.04170 0.04581 0.05256 0.05325 0.05366 Eigenvalues --- 0.05969 0.06030 0.06790 0.06814 0.09786 Eigenvalues --- 0.12165 0.12348 0.17492 0.32730 0.33737 Eigenvalues --- 0.37599 0.37831 0.38506 0.38734 0.38747 Eigenvalues --- 0.38797 0.38819 0.38867 0.40194 0.42243 Eigenvalues --- 0.46028 0.54609 Eigenvectors required to have negative eigenvalues: R13 R3 D55 D35 D3 1 -0.54098 0.47754 0.16171 -0.16171 0.15410 D22 R14 D32 D52 D29 1 -0.15410 -0.12446 0.12062 -0.12062 0.11931 RFO step: Lambda0=1.598278130D-04 Lambda=-8.87378316D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02153321 RMS(Int)= 0.00046440 Iteration 2 RMS(Cart)= 0.00039860 RMS(Int)= 0.00023161 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00023161 ClnCor: largest displacement from symmetrization is 2.69D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05268 0.00008 0.00000 0.00126 0.00126 2.05394 R2 2.05242 0.00029 0.00000 0.00133 0.00133 2.05375 R3 4.37565 -0.00059 0.00000 -0.18563 -0.18587 4.18978 R4 2.61671 0.00148 0.00000 0.01531 0.01529 2.63200 R5 4.30882 -0.00046 0.00000 -0.09037 -0.09018 4.21863 R6 2.05268 0.00008 0.00000 0.00126 0.00126 2.05394 R7 2.05242 0.00029 0.00000 0.00133 0.00133 2.05375 R8 2.61671 0.00148 0.00000 0.01531 0.01529 2.63200 R9 2.06225 -0.00003 0.00000 -0.00037 -0.00037 2.06189 R10 2.63110 0.00173 0.00000 0.00115 0.00117 2.63226 R11 2.05292 0.00021 0.00000 0.00082 0.00082 2.05374 R12 2.05266 0.00013 0.00000 0.00127 0.00127 2.05393 R13 4.29279 -0.00298 0.00000 -0.10582 -0.10567 4.18712 R14 4.29989 -0.00112 0.00000 -0.08171 -0.08180 4.21809 R15 2.63110 0.00173 0.00000 0.00115 0.00117 2.63226 R16 2.06225 -0.00003 0.00000 -0.00037 -0.00037 2.06189 R17 2.05292 0.00021 0.00000 0.00082 0.00082 2.05374 R18 2.05266 0.00013 0.00000 0.00127 0.00127 2.05393 A1 2.00679 0.00005 0.00000 -0.00786 -0.00837 1.99842 A2 1.77198 -0.00022 0.00000 0.00607 0.00606 1.77804 A3 2.09791 0.00007 0.00000 -0.00663 -0.00730 2.09061 A4 1.55451 0.00004 0.00000 0.02322 0.02331 1.57782 A5 2.08982 -0.00003 0.00000 -0.01195 -0.01280 2.07702 A6 1.77331 -0.00003 0.00000 0.02936 0.02959 1.80290 A7 1.58708 -0.00004 0.00000 -0.02322 -0.02331 1.56377 A8 1.77198 -0.00022 0.00000 0.00607 0.00606 1.77804 A9 1.55451 0.00004 0.00000 0.02322 0.02331 1.57782 A10 1.77331 -0.00003 0.00000 0.02936 0.02959 1.80290 A11 2.00679 0.00005 0.00000 -0.00786 -0.00837 1.99842 A12 2.09791 0.00007 0.00000 -0.00663 -0.00730 2.09061 A13 2.08982 -0.00003 0.00000 -0.01195 -0.01280 2.07702 A14 1.58708 -0.00004 0.00000 -0.02322 -0.02331 1.56377 A15 2.04073 0.00089 0.00000 0.00477 0.00420 2.04492 A16 2.15534 -0.00112 0.00000 -0.01945 -0.01976 2.13558 A17 2.04516 0.00016 0.00000 0.00022 -0.00023 2.04493 A18 2.08026 -0.00014 0.00000 -0.00329 -0.00348 2.07678 A19 2.09281 -0.00002 0.00000 -0.00210 -0.00229 2.09052 A20 1.78828 0.00041 0.00000 0.01486 0.01511 1.80339 A21 2.00476 -0.00006 0.00000 -0.00637 -0.00641 1.99835 A22 1.57252 0.00045 0.00000 0.00587 0.00581 1.57834 A23 1.77497 -0.00040 0.00000 0.00288 0.00285 1.77781 A24 1.56907 -0.00045 0.00000 -0.00587 -0.00581 1.56326 A25 2.15534 -0.00112 0.00000 -0.01945 -0.01976 2.13558 A26 2.04073 0.00089 0.00000 0.00477 0.00420 2.04492 A27 2.04516 0.00016 0.00000 0.00022 -0.00023 2.04493 A28 1.78828 0.00041 0.00000 0.01486 0.01511 1.80339 A29 1.57252 0.00045 0.00000 0.00587 0.00581 1.57834 A30 1.77497 -0.00040 0.00000 0.00288 0.00285 1.77781 A31 2.08026 -0.00014 0.00000 -0.00329 -0.00348 2.07678 A32 2.09281 -0.00002 0.00000 -0.00210 -0.00229 2.09052 A33 2.00476 -0.00006 0.00000 -0.00637 -0.00641 1.99835 A34 1.56907 -0.00045 0.00000 -0.00587 -0.00581 1.56326 D1 1.78534 -0.00022 0.00000 0.01704 0.01685 1.80219 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.79503 0.00002 0.00000 -0.04613 -0.04595 -1.84098 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01279 -0.00004 0.00000 0.00251 0.00273 -2.01005 D6 2.17242 -0.00002 0.00000 0.00651 0.00642 2.17884 D7 2.01279 0.00004 0.00000 -0.00251 -0.00273 2.01005 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.09798 0.00002 0.00000 0.00400 0.00369 -2.09429 D10 -2.17242 0.00002 0.00000 -0.00651 -0.00642 -2.17884 D11 2.09798 -0.00002 0.00000 -0.00400 -0.00369 2.09429 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.09359 0.00019 0.00000 0.00807 0.00809 -3.08551 D14 -0.26843 -0.00001 0.00000 -0.04458 -0.04451 -0.31294 D15 0.50981 -0.00005 0.00000 0.07496 0.07462 0.58443 D16 -2.94821 -0.00026 0.00000 0.02231 0.02202 -2.92619 D17 -1.15929 -0.00007 0.00000 0.03323 0.03318 -1.12612 D18 1.66587 -0.00028 0.00000 -0.01942 -0.01942 1.64645 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -1.78534 0.00022 0.00000 -0.01704 -0.01685 -1.80219 D22 1.79503 -0.00002 0.00000 0.04613 0.04595 1.84098 D23 -1.66587 0.00028 0.00000 0.01942 0.01942 -1.64645 D24 1.15929 0.00007 0.00000 -0.03323 -0.03318 1.12612 D25 0.26843 0.00001 0.00000 0.04458 0.04451 0.31294 D26 3.09359 -0.00019 0.00000 -0.00807 -0.00809 3.08551 D27 2.94821 0.00026 0.00000 -0.02231 -0.02202 2.92619 D28 -0.50981 0.00005 0.00000 -0.07496 -0.07462 -0.58443 D29 0.52992 0.00044 0.00000 0.05508 0.05509 0.58501 D30 -3.11290 -0.00007 0.00000 0.02724 0.02712 -3.08577 D31 -1.16668 -0.00029 0.00000 0.04032 0.04032 -1.12636 D32 -2.92884 0.00035 0.00000 0.00306 0.00323 -2.92561 D33 -0.28848 -0.00016 0.00000 -0.02478 -0.02473 -0.31321 D34 1.65774 -0.00038 0.00000 -0.01170 -0.01154 1.64620 D35 -1.82154 -0.00071 0.00000 -0.02007 -0.02027 -1.84181 D36 1.79699 -0.00023 0.00000 0.00529 0.00518 1.80217 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.09423 0.00002 0.00000 0.00003 0.00003 2.09426 D40 -2.17395 0.00003 0.00000 -0.00486 -0.00490 -2.17885 D41 -2.09423 -0.00002 0.00000 -0.00003 -0.00003 -2.09426 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.01501 0.00000 0.00000 -0.00489 -0.00493 2.01007 D44 2.17395 -0.00003 0.00000 0.00486 0.00490 2.17885 D45 -2.01501 0.00000 0.00000 0.00489 0.00493 -2.01007 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.16668 0.00029 0.00000 -0.04032 -0.04032 1.12636 D49 -0.52992 -0.00044 0.00000 -0.05508 -0.05509 -0.58501 D50 3.11290 0.00007 0.00000 -0.02724 -0.02712 3.08577 D51 -1.65774 0.00038 0.00000 0.01170 0.01154 -1.64620 D52 2.92884 -0.00035 0.00000 -0.00306 -0.00323 2.92561 D53 0.28848 0.00016 0.00000 0.02478 0.02473 0.31321 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 1.82154 0.00071 0.00000 0.02007 0.02027 1.84181 D56 -1.79699 0.00023 0.00000 -0.00529 -0.00518 -1.80217 Item Value Threshold Converged? Maximum Force 0.002975 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.092935 0.001800 NO RMS Displacement 0.021490 0.001200 NO Predicted change in Energy=-4.078767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177098 -1.220329 1.108568 2 1 0 -0.344451 -2.147323 1.332213 3 1 0 1.260955 -1.299837 1.116202 4 6 0 0.177098 -1.220329 -1.108568 5 1 0 -0.344451 -2.147323 -1.332213 6 1 0 1.260955 -1.299837 -1.116202 7 6 0 -0.412801 0.000022 -1.428943 8 1 0 -1.487935 0.000042 -1.614933 9 6 0 0.177090 1.220352 -1.107865 10 1 0 1.260939 1.299829 -1.116059 11 1 0 -0.344473 2.147391 -1.331265 12 6 0 -0.412801 0.000022 1.428943 13 6 0 0.177090 1.220352 1.107865 14 1 0 -1.487935 0.000042 1.614933 15 1 0 1.260939 1.299829 1.116059 16 1 0 -0.344473 2.147391 1.331265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086899 0.000000 3 H 1.086796 1.828175 0.000000 4 C 2.217136 2.662470 2.476019 0.000000 5 H 2.662470 2.664427 3.047999 1.086899 0.000000 6 H 2.476019 3.047999 2.232404 1.086796 1.828175 7 C 2.876839 3.498536 3.311927 1.392795 2.150610 8 H 3.417469 3.821571 4.087197 2.125569 2.449217 9 C 3.296892 4.191327 3.531656 2.440681 3.415197 10 H 3.531978 4.522629 3.426552 2.743349 3.808787 11 H 4.191224 5.053582 4.522265 3.415138 4.294715 12 C 1.392795 2.150610 2.142172 2.876839 3.498536 13 C 2.440681 3.415197 2.743390 3.296892 4.191327 14 H 2.125569 2.449217 3.081366 3.417469 3.821571 15 H 2.743349 3.808787 2.599667 3.531978 4.522629 16 H 3.415138 4.294715 3.808810 4.191224 5.053582 6 7 8 9 10 6 H 0.000000 7 C 2.142172 0.000000 8 H 3.081366 1.091103 0.000000 9 C 2.743390 1.392934 2.125695 0.000000 10 H 2.599667 2.142148 3.081336 1.086790 0.000000 11 H 3.808810 2.150675 2.449302 1.086893 1.828120 12 C 3.311927 2.857887 3.228172 2.876208 3.311788 13 C 3.531656 2.876208 3.416884 2.215730 2.475254 14 H 4.087197 3.228172 3.229866 3.416884 4.087061 15 H 3.426552 3.311788 4.087061 2.475254 2.232118 16 H 4.522265 3.497801 3.820824 2.660975 3.047147 11 12 13 14 15 11 H 0.000000 12 C 3.497801 0.000000 13 C 2.660975 1.392934 0.000000 14 H 3.820824 1.091103 2.125695 0.000000 15 H 3.047147 2.142148 1.086790 3.081336 0.000000 16 H 2.662531 2.150675 1.086893 2.449302 1.828120 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 0.371394 1.175914 1.108568 2 1 0 1.244395 1.783535 1.332213 3 1 0 -0.569833 1.719199 1.116202 4 6 0 0.371394 1.175914 -1.108568 5 1 0 1.244395 1.783535 -1.332213 6 1 0 -0.569833 1.719199 -1.116202 7 6 0 0.371394 -0.179533 -1.428943 8 1 0 1.339363 -0.647455 -1.614933 9 6 0 -0.690797 -1.021510 -1.107865 10 1 0 -1.701209 -0.621368 -1.116059 11 1 0 -0.624670 -2.083139 -1.331265 12 6 0 0.371394 -0.179533 1.428943 13 6 0 -0.690797 -1.021510 1.107865 14 1 0 1.339363 -0.647455 1.614933 15 1 0 -1.701209 -0.621368 1.116059 16 1 0 -0.624670 -2.083139 1.331265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4400571 3.5509054 2.2737415 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 224.9534979408 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: "E:\Physical\Part 1 - Cope Rearrangement\BOATTSreoptberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974751 0.000000 0.000000 0.223294 Ang= 25.81 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543069633 A.U. after 13 cycles NFock= 13 Conv=0.15D-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 -0.000033693 0.000056661 -0.000370202 2 1 0.000007401 -0.000007784 -0.000013187 3 1 0.000007222 -0.000005620 -0.000036276 4 6 -0.000033693 0.000056661 0.000370202 5 1 0.000007401 -0.000007784 0.000013187 6 1 0.000007222 -0.000005620 0.000036276 7 6 0.000031168 -0.000039067 -0.000331261 8 1 -0.000004534 -0.000017341 0.000077355 9 6 -0.000022008 0.000002005 0.000405909 10 1 0.000012021 0.000004697 0.000065401 11 1 0.000002423 0.000006448 -0.000004159 12 6 0.000031168 -0.000039067 0.000331261 13 6 -0.000022008 0.000002005 -0.000405909 14 1 -0.000004534 -0.000017341 -0.000077355 15 1 0.000012021 0.000004697 -0.000065401 16 1 0.000002423 0.000006448 0.000004159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405909 RMS 0.000134068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208429 RMS 0.000039277 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 --- -0.03669 0.00197 0.00563 0.00645 0.01060 Eigenvalues --- 0.01157 0.01242 0.02098 0.02302 0.02575 Eigenvalues --- 0.02688 0.02755 0.02813 0.02825 0.03104 Eigenvalues --- 0.04173 0.04584 0.05257 0.05330 0.05378 Eigenvalues --- 0.05974 0.06094 0.06791 0.06817 0.09798 Eigenvalues --- 0.12188 0.12375 0.17473 0.32736 0.33745 Eigenvalues --- 0.37599 0.37809 0.38523 0.38717 0.38734 Eigenvalues --- 0.38797 0.38819 0.38865 0.40196 0.42246 Eigenvalues --- 0.46033 0.54577 Eigenvectors required to have negative eigenvalues: R13 R3 D55 D35 D3 1 0.53910 -0.48438 -0.16190 0.16190 -0.14980 D22 R14 D32 D52 D29 1 0.14980 0.12346 -0.12271 0.12271 -0.12193 RFO step: Lambda0=3.736213742D-08 Lambda=-2.04747709D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00341237 RMS(Int)= 0.00001098 Iteration 2 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000588 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000588 ClnCor: largest displacement from symmetrization is 4.53D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05394 0.00000 0.00000 0.00019 0.00019 2.05413 R2 2.05375 0.00001 0.00000 0.00014 0.00014 2.05389 R3 4.18978 -0.00020 0.00000 -0.02666 -0.02666 4.16312 R4 2.63200 -0.00002 0.00000 0.00114 0.00114 2.63314 R5 4.21863 -0.00010 0.00000 -0.01571 -0.01571 4.20292 R6 2.05394 0.00000 0.00000 0.00019 0.00019 2.05413 R7 2.05375 0.00001 0.00000 0.00014 0.00014 2.05389 R8 2.63200 -0.00002 0.00000 0.00114 0.00114 2.63314 R9 2.06189 -0.00001 0.00000 0.00001 0.00001 2.06190 R10 2.63226 0.00004 0.00000 0.00078 0.00078 2.63304 R11 2.05374 0.00002 0.00000 0.00017 0.00017 2.05390 R12 2.05393 0.00000 0.00000 0.00021 0.00021 2.05414 R13 4.18712 -0.00021 0.00000 -0.02243 -0.02243 4.16469 R14 4.21809 -0.00012 0.00000 -0.01588 -0.01588 4.20221 R15 2.63226 0.00004 0.00000 0.00078 0.00078 2.63304 R16 2.06189 -0.00001 0.00000 0.00001 0.00001 2.06190 R17 2.05374 0.00002 0.00000 0.00017 0.00017 2.05390 R18 2.05393 0.00000 0.00000 0.00021 0.00021 2.05414 A1 1.99842 0.00000 0.00000 -0.00159 -0.00160 1.99682 A2 1.77804 -0.00002 0.00000 0.00102 0.00102 1.77906 A3 2.09061 0.00000 0.00000 -0.00111 -0.00112 2.08949 A4 1.57782 0.00002 0.00000 0.00267 0.00267 1.58049 A5 2.07702 -0.00001 0.00000 -0.00153 -0.00155 2.07547 A6 1.80290 0.00003 0.00000 0.00449 0.00450 1.80740 A7 1.56377 -0.00002 0.00000 -0.00267 -0.00267 1.56111 A8 1.77804 -0.00002 0.00000 0.00102 0.00102 1.77906 A9 1.57782 0.00002 0.00000 0.00267 0.00267 1.58049 A10 1.80290 0.00003 0.00000 0.00449 0.00450 1.80740 A11 1.99842 0.00000 0.00000 -0.00159 -0.00160 1.99682 A12 2.09061 0.00000 0.00000 -0.00111 -0.00112 2.08949 A13 2.07702 -0.00001 0.00000 -0.00153 -0.00155 2.07547 A14 1.56377 -0.00002 0.00000 -0.00267 -0.00267 1.56111 A15 2.04492 0.00001 0.00000 -0.00044 -0.00045 2.04447 A16 2.13558 -0.00006 0.00000 -0.00259 -0.00260 2.13298 A17 2.04493 0.00003 0.00000 -0.00019 -0.00021 2.04472 A18 2.07678 -0.00001 0.00000 -0.00135 -0.00136 2.07543 A19 2.09052 0.00000 0.00000 -0.00093 -0.00094 2.08958 A20 1.80339 0.00002 0.00000 0.00370 0.00370 1.80710 A21 1.99835 0.00000 0.00000 -0.00142 -0.00143 1.99692 A22 1.57834 0.00002 0.00000 0.00159 0.00159 1.57993 A23 1.77781 -0.00001 0.00000 0.00181 0.00181 1.77962 A24 1.56326 -0.00002 0.00000 -0.00159 -0.00159 1.56166 A25 2.13558 -0.00006 0.00000 -0.00259 -0.00260 2.13298 A26 2.04492 0.00001 0.00000 -0.00044 -0.00045 2.04447 A27 2.04493 0.00003 0.00000 -0.00019 -0.00021 2.04472 A28 1.80339 0.00002 0.00000 0.00370 0.00370 1.80710 A29 1.57834 0.00002 0.00000 0.00159 0.00159 1.57993 A30 1.77781 -0.00001 0.00000 0.00181 0.00181 1.77962 A31 2.07678 -0.00001 0.00000 -0.00135 -0.00136 2.07543 A32 2.09052 0.00000 0.00000 -0.00093 -0.00094 2.08958 A33 1.99835 0.00000 0.00000 -0.00142 -0.00143 1.99692 A34 1.56326 -0.00002 0.00000 -0.00159 -0.00159 1.56166 D1 1.80219 -0.00001 0.00000 0.00220 0.00219 1.80438 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.84098 -0.00004 0.00000 -0.00648 -0.00648 -1.84746 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01005 0.00000 0.00000 0.00090 0.00090 -2.00915 D6 2.17884 0.00000 0.00000 0.00110 0.00110 2.17995 D7 2.01005 0.00000 0.00000 -0.00090 -0.00090 2.00915 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.09429 0.00000 0.00000 0.00020 0.00020 -2.09409 D10 -2.17884 0.00000 0.00000 -0.00110 -0.00110 -2.17995 D11 2.09429 0.00000 0.00000 -0.00020 -0.00020 2.09409 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.08551 0.00002 0.00000 0.00311 0.00311 -3.08240 D14 -0.31294 -0.00003 0.00000 -0.00679 -0.00678 -0.31972 D15 0.58443 0.00006 0.00000 0.01239 0.01239 0.59682 D16 -2.92619 0.00000 0.00000 0.00250 0.00250 -2.92369 D17 -1.12612 0.00002 0.00000 0.00705 0.00705 -1.11907 D18 1.64645 -0.00004 0.00000 -0.00284 -0.00283 1.64361 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -1.80219 0.00001 0.00000 -0.00220 -0.00219 -1.80438 D22 1.84098 0.00004 0.00000 0.00648 0.00648 1.84746 D23 -1.64645 0.00004 0.00000 0.00284 0.00283 -1.64361 D24 1.12612 -0.00002 0.00000 -0.00705 -0.00705 1.11907 D25 0.31294 0.00003 0.00000 0.00679 0.00678 0.31972 D26 3.08551 -0.00002 0.00000 -0.00311 -0.00311 3.08240 D27 2.92619 0.00000 0.00000 -0.00250 -0.00250 2.92369 D28 -0.58443 -0.00006 0.00000 -0.01239 -0.01239 -0.59682 D29 0.58501 0.00005 0.00000 0.01111 0.01110 0.59611 D30 -3.08577 0.00002 0.00000 0.00300 0.00300 -3.08278 D31 -1.12636 0.00002 0.00000 0.00745 0.00745 -1.11892 D32 -2.92561 -0.00001 0.00000 0.00117 0.00116 -2.92444 D33 -0.31321 -0.00004 0.00000 -0.00694 -0.00694 -0.32015 D34 1.64620 -0.00004 0.00000 -0.00249 -0.00249 1.64371 D35 -1.84181 -0.00004 0.00000 -0.00497 -0.00497 -1.84679 D36 1.80217 0.00000 0.00000 0.00258 0.00258 1.80475 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.09426 -0.00001 0.00000 -0.00042 -0.00041 2.09385 D40 -2.17885 -0.00001 0.00000 -0.00131 -0.00131 -2.18016 D41 -2.09426 0.00001 0.00000 0.00042 0.00041 -2.09385 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.01007 0.00000 0.00000 -0.00089 -0.00090 2.00918 D44 2.17885 0.00001 0.00000 0.00131 0.00131 2.18016 D45 -2.01007 0.00000 0.00000 0.00089 0.00090 -2.00918 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.12636 -0.00002 0.00000 -0.00745 -0.00745 1.11892 D49 -0.58501 -0.00005 0.00000 -0.01111 -0.01110 -0.59611 D50 3.08577 -0.00002 0.00000 -0.00300 -0.00300 3.08278 D51 -1.64620 0.00004 0.00000 0.00249 0.00249 -1.64371 D52 2.92561 0.00001 0.00000 -0.00117 -0.00116 2.92444 D53 0.31321 0.00004 0.00000 0.00694 0.00694 0.32015 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 1.84181 0.00004 0.00000 0.00497 0.00497 1.84679 D56 -1.80217 0.00000 0.00000 -0.00258 -0.00258 -1.80475 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.013331 0.001800 NO RMS Displacement 0.003413 0.001200 NO Predicted change in Energy=-1.025037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176692 -1.219832 1.101513 2 1 0 -0.344243 -2.147023 1.326265 3 1 0 1.260575 -1.299681 1.112046 4 6 0 0.176692 -1.219832 -1.101513 5 1 0 -0.344243 -2.147023 -1.326265 6 1 0 1.260575 -1.299681 -1.112046 7 6 0 -0.412207 0.000038 -1.428124 8 1 0 -1.487459 -0.000148 -1.613463 9 6 0 0.176631 1.219990 -1.101931 10 1 0 1.260541 1.299650 -1.111857 11 1 0 -0.344108 2.147153 -1.327274 12 6 0 -0.412207 0.000038 1.428124 13 6 0 0.176631 1.219990 1.101931 14 1 0 -1.487459 -0.000148 1.613463 15 1 0 1.260541 1.299650 1.111857 16 1 0 -0.344108 2.147153 1.327274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087001 0.000000 3 H 1.086871 1.827380 0.000000 4 C 2.203027 2.650503 2.465973 0.000000 5 H 2.650503 2.652530 3.039537 1.087001 0.000000 6 H 2.465973 3.039537 2.224091 1.086871 1.827380 7 C 2.869486 3.493014 3.307556 1.393398 2.150550 8 H 3.410004 3.815497 4.082753 2.125822 2.449184 9 C 3.287537 4.183805 3.524963 2.439822 3.414442 10 H 3.524418 4.516562 3.420857 2.742740 3.808000 11 H 4.184116 5.047892 4.517294 3.414496 4.294176 12 C 1.393398 2.150550 2.141815 2.869486 3.493014 13 C 2.439822 3.414442 2.742951 3.287537 4.183805 14 H 2.125822 2.449184 3.080892 3.410004 3.815497 15 H 2.742740 3.808000 2.599331 3.524418 4.516562 16 H 3.414496 4.294176 3.808148 4.184116 5.047892 6 7 8 9 10 6 H 0.000000 7 C 2.141815 0.000000 8 H 3.080892 1.091109 0.000000 9 C 2.742951 1.393347 2.125935 0.000000 10 H 2.599331 2.141752 3.081004 1.086878 0.000000 11 H 3.808148 2.150560 2.449501 1.087004 1.827447 12 C 3.307556 2.856248 3.226053 2.869877 3.307352 13 C 3.524963 2.869877 3.410469 2.203861 2.466183 14 H 4.082753 3.226053 3.226926 3.410469 4.082689 15 H 3.420857 3.307352 4.082689 2.466183 2.223713 16 H 4.517294 3.493846 3.816554 2.651761 3.040151 11 12 13 14 15 11 H 0.000000 12 C 3.493846 0.000000 13 C 2.651761 1.393347 0.000000 14 H 3.816554 1.091109 2.125935 0.000000 15 H 3.040151 2.141752 1.086878 3.081004 0.000000 16 H 2.654549 2.150560 1.087004 2.449501 1.827447 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689704 1.021646 1.101513 2 1 0 -0.623598 2.083101 1.326265 3 1 0 -1.700539 0.622407 1.112046 4 6 0 -0.689704 1.021646 -1.101513 5 1 0 -0.623598 2.083101 -1.326265 6 1 0 -1.700539 0.622407 -1.112046 7 6 0 0.370908 0.179040 -1.428124 8 1 0 1.339180 0.646604 -1.613463 9 6 0 0.370908 -1.175587 -1.101931 10 1 0 -0.570614 -1.718489 -1.111857 11 1 0 1.242901 -1.784215 -1.327274 12 6 0 0.370908 0.179040 1.428124 13 6 0 0.370908 -1.175587 1.101931 14 1 0 1.339180 0.646604 1.613463 15 1 0 -0.570614 -1.718489 1.111857 16 1 0 1.242901 -1.784215 1.327274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4433173 3.5728023 2.2830081 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 225.2193658652 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: "E:\Physical\Part 1 - Cope Rearrangement\BOATTSreoptberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900454 0.000000 0.000000 -0.434951 Ang= -51.56 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543078877 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 0.000007780 -0.000063118 0.000019936 2 1 0.000005115 0.000006357 0.000031602 3 1 -0.000003955 0.000001352 0.000002109 4 6 0.000007780 -0.000063118 -0.000019936 5 1 0.000005115 0.000006357 -0.000031602 6 1 -0.000003955 0.000001352 -0.000002109 7 6 -0.000008418 0.000017498 -0.000023238 8 1 -0.000000031 0.000034245 -0.000015382 9 6 0.000002991 -0.000007071 0.000008289 10 1 -0.000010673 0.000013031 -0.000054490 11 1 0.000007191 -0.000002293 -0.000004689 12 6 -0.000008418 0.000017498 0.000023238 13 6 0.000002991 -0.000007071 -0.000008289 14 1 -0.000000031 0.000034245 0.000015382 15 1 -0.000010673 0.000013031 0.000054490 16 1 0.000007191 -0.000002293 0.000004689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063118 RMS 0.000021713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063481 RMS 0.000014848 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 --- -0.04258 0.00197 0.00563 0.00672 0.01068 Eigenvalues --- 0.01242 0.01435 0.02030 0.02302 0.02575 Eigenvalues --- 0.02661 0.02813 0.02825 0.03104 0.03190 Eigenvalues --- 0.04173 0.04584 0.05257 0.05348 0.05373 Eigenvalues --- 0.05979 0.06218 0.06744 0.06817 0.09798 Eigenvalues --- 0.12293 0.12375 0.17405 0.32737 0.33746 Eigenvalues --- 0.37599 0.37781 0.38524 0.38684 0.38734 Eigenvalues --- 0.38799 0.38819 0.38862 0.40201 0.42246 Eigenvalues --- 0.46033 0.54752 Eigenvectors required to have negative eigenvalues: R13 R3 R14 D35 D55 1 0.53213 -0.48695 0.19558 0.15073 -0.15073 D3 D22 D27 D16 D26 1 -0.14521 0.14521 -0.12100 0.12100 0.11285 RFO step: Lambda0=2.584878631D-09 Lambda=-4.57835744D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050252 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 9.38D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05413 R2 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05388 R3 4.16312 0.00006 0.00000 0.00236 0.00236 4.16548 R4 2.63314 0.00006 0.00000 0.00001 0.00001 2.63315 R5 4.20292 0.00002 0.00000 0.00115 0.00115 4.20408 R6 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05413 R7 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05388 R8 2.63314 0.00006 0.00000 0.00001 0.00001 2.63315 R9 2.06190 0.00000 0.00000 0.00002 0.00002 2.06192 R10 2.63304 0.00000 0.00000 -0.00007 -0.00007 2.63298 R11 2.05390 -0.00001 0.00000 -0.00003 -0.00003 2.05387 R12 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R13 4.16469 0.00003 0.00000 0.00196 0.00196 4.16665 R14 4.20221 0.00003 0.00000 0.00236 0.00236 4.20457 R15 2.63304 0.00000 0.00000 -0.00007 -0.00007 2.63298 R16 2.06190 0.00000 0.00000 0.00002 0.00002 2.06192 R17 2.05390 -0.00001 0.00000 -0.00003 -0.00003 2.05387 R18 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 A1 1.99682 0.00000 0.00000 0.00004 0.00004 1.99686 A2 1.77906 0.00002 0.00000 0.00052 0.00052 1.77958 A3 2.08949 0.00000 0.00000 -0.00005 -0.00005 2.08944 A4 1.58049 -0.00001 0.00000 -0.00029 -0.00029 1.58019 A5 2.07547 0.00000 0.00000 0.00004 0.00004 2.07551 A6 1.80740 0.00000 0.00000 -0.00028 -0.00028 1.80712 A7 1.56111 0.00001 0.00000 0.00029 0.00029 1.56140 A8 1.77906 0.00002 0.00000 0.00052 0.00052 1.77958 A9 1.58049 -0.00001 0.00000 -0.00029 -0.00029 1.58019 A10 1.80740 0.00000 0.00000 -0.00028 -0.00028 1.80712 A11 1.99682 0.00000 0.00000 0.00004 0.00004 1.99686 A12 2.08949 0.00000 0.00000 -0.00005 -0.00005 2.08944 A13 2.07547 0.00000 0.00000 0.00004 0.00004 2.07551 A14 1.56111 0.00001 0.00000 0.00029 0.00029 1.56140 A15 2.04447 0.00002 0.00000 0.00013 0.00013 2.04460 A16 2.13298 0.00001 0.00000 0.00039 0.00039 2.13337 A17 2.04472 -0.00003 0.00000 -0.00020 -0.00020 2.04452 A18 2.07543 0.00000 0.00000 0.00021 0.00021 2.07564 A19 2.08958 -0.00001 0.00000 -0.00009 -0.00009 2.08948 A20 1.80710 0.00001 0.00000 -0.00019 -0.00019 1.80691 A21 1.99692 -0.00001 0.00000 -0.00005 -0.00005 1.99687 A22 1.57993 0.00000 0.00000 0.00010 0.00010 1.58003 A23 1.77962 0.00001 0.00000 -0.00001 -0.00001 1.77961 A24 1.56166 0.00000 0.00000 -0.00010 -0.00010 1.56157 A25 2.13298 0.00001 0.00000 0.00039 0.00039 2.13337 A26 2.04447 0.00002 0.00000 0.00013 0.00013 2.04460 A27 2.04472 -0.00003 0.00000 -0.00020 -0.00020 2.04452 A28 1.80710 0.00001 0.00000 -0.00019 -0.00019 1.80691 A29 1.57993 0.00000 0.00000 0.00010 0.00010 1.58003 A30 1.77962 0.00001 0.00000 -0.00001 -0.00001 1.77961 A31 2.07543 0.00000 0.00000 0.00021 0.00021 2.07564 A32 2.08958 -0.00001 0.00000 -0.00009 -0.00009 2.08948 A33 1.99692 -0.00001 0.00000 -0.00005 -0.00005 1.99687 A34 1.56166 0.00000 0.00000 -0.00010 -0.00010 1.56157 D1 1.80438 0.00002 0.00000 0.00044 0.00044 1.80482 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.84746 0.00001 0.00000 0.00048 0.00048 -1.84698 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.00915 0.00000 0.00000 -0.00003 -0.00003 -2.00917 D6 2.17995 0.00000 0.00000 0.00006 0.00006 2.18001 D7 2.00915 0.00000 0.00000 0.00003 0.00003 2.00917 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.09409 0.00000 0.00000 0.00008 0.00008 -2.09401 D10 -2.17995 0.00000 0.00000 -0.00006 -0.00006 -2.18001 D11 2.09409 0.00000 0.00000 -0.00008 -0.00008 2.09401 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.08240 -0.00001 0.00000 -0.00068 -0.00068 -3.08308 D14 -0.31972 -0.00001 0.00000 0.00023 0.00023 -0.31949 D15 0.59682 0.00000 0.00000 -0.00075 -0.00075 0.59606 D16 -2.92369 -0.00001 0.00000 0.00016 0.00016 -2.92353 D17 -1.11907 0.00001 0.00000 -0.00025 -0.00025 -1.11932 D18 1.64361 0.00001 0.00000 0.00066 0.00066 1.64427 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -1.80438 -0.00002 0.00000 -0.00044 -0.00044 -1.80482 D22 1.84746 -0.00001 0.00000 -0.00048 -0.00048 1.84698 D23 -1.64361 -0.00001 0.00000 -0.00066 -0.00066 -1.64427 D24 1.11907 -0.00001 0.00000 0.00025 0.00025 1.11932 D25 0.31972 0.00001 0.00000 -0.00023 -0.00023 0.31949 D26 3.08240 0.00001 0.00000 0.00068 0.00068 3.08308 D27 2.92369 0.00001 0.00000 -0.00016 -0.00016 2.92353 D28 -0.59682 0.00000 0.00000 0.00075 0.00075 -0.59606 D29 0.59611 0.00002 0.00000 -0.00022 -0.00022 0.59589 D30 -3.08278 0.00000 0.00000 -0.00010 -0.00010 -3.08287 D31 -1.11892 0.00001 0.00000 -0.00029 -0.00029 -1.11921 D32 -2.92444 0.00002 0.00000 0.00076 0.00076 -2.92369 D33 -0.32015 0.00000 0.00000 0.00088 0.00088 -0.31927 D34 1.64371 0.00001 0.00000 0.00069 0.00069 1.64440 D35 -1.84679 -0.00001 0.00000 0.00013 0.00013 -1.84666 D36 1.80475 0.00001 0.00000 0.00003 0.00003 1.80477 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.09385 0.00001 0.00000 0.00022 0.00022 2.09407 D40 -2.18016 0.00000 0.00000 0.00019 0.00019 -2.17997 D41 -2.09385 -0.00001 0.00000 -0.00022 -0.00022 -2.09407 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.00918 -0.00001 0.00000 -0.00003 -0.00003 2.00915 D44 2.18016 0.00000 0.00000 -0.00019 -0.00019 2.17997 D45 -2.00918 0.00001 0.00000 0.00003 0.00003 -2.00915 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.11892 -0.00001 0.00000 0.00029 0.00029 1.11921 D49 -0.59611 -0.00002 0.00000 0.00022 0.00022 -0.59589 D50 3.08278 0.00000 0.00000 0.00010 0.00010 3.08287 D51 -1.64371 -0.00001 0.00000 -0.00069 -0.00069 -1.64440 D52 2.92444 -0.00002 0.00000 -0.00076 -0.00076 2.92369 D53 0.32015 0.00000 0.00000 -0.00088 -0.00088 0.31927 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 1.84679 0.00001 0.00000 -0.00013 -0.00013 1.84666 D56 -1.80475 -0.00001 0.00000 -0.00003 -0.00003 -1.80477 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002222 0.001800 NO RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-2.276253D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176659 -1.220024 1.102138 2 1 0 -0.344299 -2.147065 1.327441 3 1 0 1.260534 -1.299942 1.112351 4 6 0 0.176659 -1.220024 -1.102138 5 1 0 -0.344299 -2.147065 -1.327441 6 1 0 1.260534 -1.299942 -1.112351 7 6 0 -0.412100 0.000018 -1.428376 8 1 0 -1.487274 0.000065 -1.614234 9 6 0 0.176669 1.220033 -1.102449 10 1 0 1.260540 1.300003 -1.112482 11 1 0 -0.344308 2.147060 -1.327778 12 6 0 -0.412100 0.000018 1.428376 13 6 0 0.176669 1.220033 1.102449 14 1 0 -1.487274 0.000065 1.614234 15 1 0 1.260540 1.300003 1.112482 16 1 0 -0.344308 2.147060 1.327778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086998 0.000000 3 H 1.086865 1.827395 0.000000 4 C 2.204277 2.652104 2.466807 0.000000 5 H 2.652104 2.654882 3.040673 1.086998 0.000000 6 H 2.466807 3.040673 2.224703 1.086865 1.827395 7 C 2.870304 3.494150 3.308005 1.393402 2.150523 8 H 3.411154 3.817068 4.083471 2.125919 2.449246 9 C 3.288478 4.184868 3.525674 2.440058 3.414584 10 H 3.525603 4.517855 3.421929 2.743254 3.808411 11 H 4.184872 5.048732 4.517917 3.414612 4.294125 12 C 1.393402 2.150523 2.141838 2.870304 3.494150 13 C 2.440058 3.414584 2.743199 3.288478 4.184868 14 H 2.125919 2.449246 3.080967 3.411154 3.817068 15 H 2.743254 3.808411 2.599945 3.525603 4.517855 16 H 3.414612 4.294125 3.808379 4.184872 5.048732 6 7 8 9 10 6 H 0.000000 7 C 2.141838 0.000000 8 H 3.080967 1.091120 0.000000 9 C 2.743199 1.393311 2.125784 0.000000 10 H 2.599945 2.141839 3.080922 1.086863 0.000000 11 H 3.808379 2.150466 2.449085 1.087000 1.827401 12 C 3.308005 2.856752 3.226992 2.870568 3.308118 13 C 3.525674 2.870568 3.411363 2.204897 2.467202 14 H 4.083471 3.226992 3.228469 3.411363 4.083540 15 H 3.421929 3.308118 4.083540 2.467202 2.224963 16 H 4.517917 3.494392 3.817250 2.652697 3.041038 11 12 13 14 15 11 H 0.000000 12 C 3.494392 0.000000 13 C 2.652697 1.393311 0.000000 14 H 3.817250 1.091120 2.125784 0.000000 15 H 3.041038 2.141839 1.086863 3.080922 0.000000 16 H 2.655557 2.150466 1.087000 2.449085 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 -0.176988 1.220036 1.102138 2 1 0 0.343967 2.147079 1.327441 3 1 0 -1.260863 1.299949 1.112351 4 6 0 -0.176988 1.220036 -1.102138 5 1 0 0.343967 2.147079 -1.327441 6 1 0 -1.260863 1.299949 -1.112351 7 6 0 0.411777 -0.000004 -1.428376 8 1 0 1.486951 -0.000046 -1.614234 9 6 0 -0.176988 -1.220022 -1.102449 10 1 0 -1.260858 -1.299996 -1.112482 11 1 0 0.343994 -2.147046 -1.327778 12 6 0 0.411777 -0.000004 1.428376 13 6 0 -0.176988 -1.220022 1.102449 14 1 0 1.486951 -0.000046 1.614234 15 1 0 -1.260858 -1.299996 1.112482 16 1 0 0.343994 -2.147046 1.327778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427866 3.5704570 2.2818486 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 225.1869908807 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: "E:\Physical\Part 1 - Cope Rearrangement\BOATTSreoptberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974828 0.000000 0.000000 0.222960 Ang= 25.77 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543092696 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010089 0.000010190 0.000042927 2 1 -0.000001582 0.000003619 0.000006158 3 1 -0.000007060 -0.000004029 0.000021455 4 6 -0.000010089 0.000010190 -0.000042927 5 1 -0.000001582 0.000003619 -0.000006158 6 1 -0.000007060 -0.000004029 -0.000021455 7 6 0.000036850 0.000018520 0.000108215 8 1 0.000003687 -0.000006413 -0.000036972 9 6 -0.000012914 -0.000016528 -0.000115445 10 1 -0.000006005 -0.000000683 -0.000006250 11 1 -0.000002888 -0.000004676 0.000001321 12 6 0.000036850 0.000018520 -0.000108215 13 6 -0.000012914 -0.000016528 0.000115445 14 1 0.000003687 -0.000006413 0.000036972 15 1 -0.000006005 -0.000000683 0.000006250 16 1 -0.000002888 -0.000004676 -0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115445 RMS 0.000036134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055237 RMS 0.000012252 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 --- -0.04308 -0.00750 0.00197 0.00563 0.01075 Eigenvalues --- 0.01242 0.01481 0.01539 0.02302 0.02569 Eigenvalues --- 0.02575 0.02813 0.02825 0.03007 0.03104 Eigenvalues --- 0.04173 0.04584 0.05257 0.05271 0.05358 Eigenvalues --- 0.05828 0.06024 0.06648 0.06817 0.09798 Eigenvalues --- 0.12303 0.12375 0.17549 0.32736 0.33746 Eigenvalues --- 0.37599 0.37756 0.38521 0.38647 0.38734 Eigenvalues --- 0.38800 0.38819 0.38863 0.40204 0.42246 Eigenvalues --- 0.46033 0.54691 Eigenvectors required to have negative eigenvalues: R13 R3 R14 D35 D55 1 0.60144 -0.36974 0.24964 0.15791 -0.15791 D33 D53 D27 D16 D13 1 0.13927 -0.13927 -0.13400 0.13400 -0.13398 RFO step: Lambda0=8.052573109D-08 Lambda=-7.50381943D-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)= 0.02670299 RMS(Int)= 0.00194922 Iteration 2 RMS(Cart)= 0.00242579 RMS(Int)= 0.00046859 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00046859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046859 ClnCor: largest displacement from symmetrization is 1.54D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05413 0.00000 0.00000 -0.00122 -0.00122 2.05290 R2 2.05388 -0.00001 0.00000 -0.00199 -0.00199 2.05189 R3 4.16548 0.00002 0.00000 0.22060 0.22021 4.38569 R4 2.63315 -0.00002 0.00000 -0.01918 -0.01919 2.61396 R5 4.20408 0.00002 0.00000 0.11873 0.11912 4.32320 R6 2.05413 0.00000 0.00000 -0.00122 -0.00122 2.05290 R7 2.05388 -0.00001 0.00000 -0.00199 -0.00199 2.05189 R8 2.63315 -0.00002 0.00000 -0.01918 -0.01919 2.61396 R9 2.06192 0.00000 0.00000 0.00069 0.00069 2.06261 R10 2.63298 -0.00004 0.00000 -0.00290 -0.00290 2.63008 R11 2.05387 -0.00001 0.00000 -0.00170 -0.00170 2.05218 R12 2.05413 0.00000 0.00000 -0.00160 -0.00160 2.05253 R13 4.16665 0.00006 0.00000 0.10888 0.10913 4.27578 R14 4.20457 0.00002 0.00000 0.06465 0.06441 4.26898 R15 2.63298 -0.00004 0.00000 -0.00290 -0.00290 2.63008 R16 2.06192 0.00000 0.00000 0.00069 0.00069 2.06261 R17 2.05387 -0.00001 0.00000 -0.00170 -0.00170 2.05218 R18 2.05413 0.00000 0.00000 -0.00160 -0.00160 2.05253 A1 1.99686 0.00000 0.00000 0.00949 0.00902 2.00588 A2 1.77958 0.00001 0.00000 -0.00029 -0.00055 1.77903 A3 2.08944 0.00000 0.00000 0.00404 0.00318 2.09262 A4 1.58019 0.00000 0.00000 -0.02479 -0.02463 1.55557 A5 2.07551 0.00000 0.00000 0.01980 0.01874 2.09424 A6 1.80712 -0.00001 0.00000 -0.03773 -0.03709 1.77003 A7 1.56140 0.00000 0.00000 0.02479 0.02463 1.58602 A8 1.77958 0.00001 0.00000 -0.00029 -0.00055 1.77903 A9 1.58019 0.00000 0.00000 -0.02479 -0.02463 1.55557 A10 1.80712 -0.00001 0.00000 -0.03773 -0.03709 1.77003 A11 1.99686 0.00000 0.00000 0.00949 0.00902 2.00588 A12 2.08944 0.00000 0.00000 0.00404 0.00318 2.09262 A13 2.07551 0.00000 0.00000 0.01980 0.01874 2.09424 A14 1.56140 0.00000 0.00000 0.02479 0.02463 1.58602 A15 2.04460 -0.00002 0.00000 -0.00366 -0.00538 2.03923 A16 2.13337 0.00003 0.00000 0.03180 0.03078 2.16415 A17 2.04452 -0.00001 0.00000 0.00301 0.00154 2.04606 A18 2.07564 0.00001 0.00000 0.00774 0.00739 2.08304 A19 2.08948 0.00000 0.00000 0.00035 0.00003 2.08951 A20 1.80691 -0.00001 0.00000 -0.01740 -0.01676 1.79015 A21 1.99687 0.00000 0.00000 0.00812 0.00806 2.00493 A22 1.58003 -0.00001 0.00000 -0.01076 -0.01089 1.56914 A23 1.77961 0.00001 0.00000 -0.00211 -0.00220 1.77741 A24 1.56157 0.00001 0.00000 0.01076 0.01089 1.57245 A25 2.13337 0.00003 0.00000 0.03180 0.03078 2.16415 A26 2.04460 -0.00002 0.00000 -0.00366 -0.00538 2.03923 A27 2.04452 -0.00001 0.00000 0.00301 0.00154 2.04606 A28 1.80691 -0.00001 0.00000 -0.01740 -0.01676 1.79015 A29 1.58003 -0.00001 0.00000 -0.01076 -0.01089 1.56914 A30 1.77961 0.00001 0.00000 -0.00211 -0.00220 1.77741 A31 2.07564 0.00001 0.00000 0.00774 0.00739 2.08304 A32 2.08948 0.00000 0.00000 0.00035 0.00003 2.08951 A33 1.99687 0.00000 0.00000 0.00812 0.00806 2.00493 A34 1.56157 0.00001 0.00000 0.01076 0.01089 1.57245 D1 1.80482 0.00001 0.00000 -0.01082 -0.01127 1.79355 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.84698 0.00001 0.00000 0.05456 0.05462 -1.79235 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.00917 0.00000 0.00000 -0.00381 -0.00349 -2.01266 D6 2.18001 0.00000 0.00000 -0.01172 -0.01191 2.16810 D7 2.00917 0.00000 0.00000 0.00381 0.00349 2.01266 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.09401 0.00000 0.00000 -0.00791 -0.00842 -2.10243 D10 -2.18001 0.00000 0.00000 0.01172 0.01191 -2.16810 D11 2.09401 0.00000 0.00000 0.00791 0.00842 2.10243 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.08308 -0.00001 0.00000 -0.01004 -0.01030 -3.09339 D14 -0.31949 0.00001 0.00000 0.08332 0.08320 -0.23630 D15 0.59606 0.00000 0.00000 -0.08088 -0.08150 0.51456 D16 -2.92353 0.00001 0.00000 0.01247 0.01200 -2.91153 D17 -1.11932 0.00000 0.00000 -0.03547 -0.03567 -1.15499 D18 1.64427 0.00002 0.00000 0.05788 0.05783 1.70210 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -1.80482 -0.00001 0.00000 0.01082 0.01127 -1.79355 D22 1.84698 -0.00001 0.00000 -0.05456 -0.05462 1.79235 D23 -1.64427 -0.00002 0.00000 -0.05789 -0.05783 -1.70210 D24 1.11932 0.00000 0.00000 0.03547 0.03567 1.15499 D25 0.31949 -0.00001 0.00000 -0.08332 -0.08320 0.23630 D26 3.08308 0.00001 0.00000 0.01004 0.01030 3.09339 D27 2.92353 -0.00001 0.00000 -0.01247 -0.01200 2.91153 D28 -0.59606 0.00000 0.00000 0.08088 0.08150 -0.51456 D29 0.59589 -0.00001 0.00000 -0.06616 -0.06616 0.52973 D30 -3.08287 0.00000 0.00000 -0.03061 -0.03096 -3.11383 D31 -1.11921 0.00000 0.00000 -0.04556 -0.04559 -1.16480 D32 -2.92369 0.00000 0.00000 0.02583 0.02629 -2.89739 D33 -0.31927 0.00001 0.00000 0.06138 0.06150 -0.25776 D34 1.64440 0.00002 0.00000 0.04643 0.04687 1.69127 D35 -1.84666 0.00002 0.00000 0.02501 0.02452 -1.82214 D36 1.80477 0.00001 0.00000 -0.00642 -0.00667 1.79810 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.09407 0.00000 0.00000 0.00240 0.00240 2.09647 D40 -2.17997 0.00000 0.00000 0.00795 0.00789 -2.17208 D41 -2.09407 0.00000 0.00000 -0.00240 -0.00240 -2.09647 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.00915 0.00000 0.00000 0.00555 0.00549 2.01464 D44 2.17997 0.00000 0.00000 -0.00795 -0.00789 2.17208 D45 -2.00915 0.00000 0.00000 -0.00555 -0.00549 -2.01464 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.11921 0.00000 0.00000 0.04556 0.04559 1.16480 D49 -0.59589 0.00001 0.00000 0.06616 0.06616 -0.52973 D50 3.08287 0.00000 0.00000 0.03061 0.03096 3.11383 D51 -1.64440 -0.00002 0.00000 -0.04643 -0.04687 -1.69127 D52 2.92369 0.00000 0.00000 -0.02583 -0.02629 2.89739 D53 0.31927 -0.00001 0.00000 -0.06138 -0.06150 0.25776 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 1.84666 -0.00002 0.00000 -0.02501 -0.02452 1.82214 D56 -1.80477 -0.00001 0.00000 0.00642 0.00667 -1.79810 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.110106 0.001800 NO RMS Displacement 0.028666 0.001200 NO Predicted change in Energy=-6.384003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178858 -1.223768 1.160404 2 1 0 -0.356391 -2.142042 1.384987 3 1 0 1.260546 -1.316888 1.143869 4 6 0 0.178858 -1.223768 -1.160404 5 1 0 -0.356391 -2.142042 -1.384987 6 1 0 1.260546 -1.316888 -1.143869 7 6 0 -0.405716 -0.000368 -1.434170 8 1 0 -1.474275 -0.003570 -1.656691 9 6 0 0.178049 1.226230 -1.131323 10 1 0 1.260411 1.314607 -1.129523 11 1 0 -0.355059 2.145946 -1.354143 12 6 0 -0.405716 -0.000368 1.434170 13 6 0 0.178049 1.226230 1.131323 14 1 0 -1.474275 -0.003570 1.656691 15 1 0 1.260411 1.314607 1.129523 16 1 0 -0.355059 2.145946 1.354143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086350 0.000000 3 H 1.085814 1.831256 0.000000 4 C 2.320808 2.758394 2.547233 0.000000 5 H 2.758394 2.769975 3.112953 1.086350 0.000000 6 H 2.547233 3.112953 2.287738 1.085814 1.831256 7 C 2.927498 3.540741 3.340051 1.383250 2.142806 8 H 3.486797 3.882594 4.128824 2.113772 2.428281 9 C 3.354773 4.238242 3.579909 2.450171 3.419828 10 H 3.585647 4.570036 3.477510 2.759358 3.824621 11 H 4.238276 5.088190 4.565245 3.417246 4.288099 12 C 1.383250 2.142806 2.143345 2.927498 3.540741 13 C 2.450171 3.419828 2.763948 3.354773 4.238242 14 H 2.113772 2.428281 3.076854 3.486797 3.882594 15 H 2.759358 3.824621 2.631534 3.585647 4.570036 16 H 3.417246 4.288099 3.826958 4.238276 5.088190 6 7 8 9 10 6 H 0.000000 7 C 2.143345 0.000000 8 H 3.076854 1.091487 0.000000 9 C 2.763948 1.391777 2.125698 0.000000 10 H 2.631534 2.144283 3.081234 1.085966 0.000000 11 H 3.826958 2.148403 2.442253 1.086154 1.830661 12 C 3.340051 2.868340 3.270359 2.902943 3.328312 13 C 3.579909 2.902943 3.466353 2.262645 2.508135 14 H 4.128824 3.270359 3.313383 3.466353 4.120568 15 H 3.477510 3.328312 4.120568 2.508135 2.259045 16 H 4.565245 3.519079 3.864995 2.703261 3.077249 11 12 13 14 15 11 H 0.000000 12 C 3.519079 0.000000 13 C 2.703261 1.391777 0.000000 14 H 3.864995 1.091487 2.125698 0.000000 15 H 3.077249 2.144283 1.085966 3.081234 0.000000 16 H 2.708286 2.148403 1.086154 2.442253 1.830661 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 -0.685932 1.029354 1.160404 2 1 0 -0.597242 2.088529 1.384987 3 1 0 -1.702664 0.648597 1.143869 4 6 0 -0.685932 1.029354 -1.160404 5 1 0 -0.597242 2.088529 -1.384987 6 1 0 -1.702664 0.648597 -1.143869 7 6 0 0.367650 0.175892 -1.434170 8 1 0 1.331134 0.637981 -1.656691 9 6 0 0.367650 -1.182536 -1.131323 10 1 0 -0.571695 -1.727465 -1.129523 11 1 0 1.244257 -1.783902 -1.354143 12 6 0 0.367650 0.175892 1.434170 13 6 0 0.367650 -1.182536 1.131323 14 1 0 1.331134 0.637981 1.656691 15 1 0 -0.571695 -1.727465 1.129523 16 1 0 1.244257 -1.783902 1.354143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4210558 3.4268936 2.2142262 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 223.4560205396 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: "E:\Physical\Part 1 - Cope Rearrangement\BOATTSreoptberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975414 0.000000 0.000000 -0.220380 Ang= -25.46 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542488953 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 0.001138083 -0.001288137 -0.000006207 2 1 0.000074261 -0.000231314 -0.000412172 3 1 0.000462143 0.000305483 -0.001431540 4 6 0.001138083 -0.001288137 0.000006207 5 1 0.000074261 -0.000231314 0.000412172 6 1 0.000462143 0.000305483 0.001431540 7 6 -0.003035656 -0.001037798 -0.005361849 8 1 -0.000282949 0.000547975 0.001958436 9 6 0.001128804 0.001368289 0.006073876 10 1 0.000376773 0.000034967 0.000045598 11 1 0.000138541 0.000300534 -0.000048881 12 6 -0.003035656 -0.001037798 0.005361849 13 6 0.001128804 0.001368289 -0.006073876 14 1 -0.000282949 0.000547975 -0.001958436 15 1 0.000376773 0.000034967 -0.000045598 16 1 0.000138541 0.000300534 0.000048881 ------------------------------------------------------------------- Cartesian Forces: Max 0.006073876 RMS 0.001926706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002857055 RMS 0.000744869 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 --- -0.04205 0.00197 0.00563 0.00664 0.01034 Eigenvalues --- 0.01241 0.01342 0.01690 0.02300 0.02574 Eigenvalues --- 0.02585 0.02811 0.02824 0.02977 0.03102 Eigenvalues --- 0.04170 0.04582 0.05255 0.05303 0.05356 Eigenvalues --- 0.05920 0.06048 0.06634 0.06812 0.09785 Eigenvalues --- 0.12239 0.12315 0.17655 0.32730 0.33737 Eigenvalues --- 0.37599 0.37736 0.38498 0.38614 0.38734 Eigenvalues --- 0.38798 0.38819 0.38865 0.40193 0.42244 Eigenvalues --- 0.46024 0.54831 Eigenvectors required to have negative eigenvalues: R13 R3 R14 D3 D22 1 -0.53688 0.46548 -0.22981 0.14889 -0.14889 D35 D55 D13 D26 D27 1 -0.14553 0.14553 0.12948 -0.12948 0.11918 RFO step: Lambda0=2.383143334D-04 Lambda=-1.24026904D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02515076 RMS(Int)= 0.00063686 Iteration 2 RMS(Cart)= 0.00053617 RMS(Int)= 0.00034271 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00034271 ClnCor: largest displacement from symmetrization is 1.11D-07 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05290 0.00007 0.00000 0.00099 0.00099 2.05390 R2 2.05189 0.00045 0.00000 0.00179 0.00179 2.05368 R3 4.38569 -0.00004 0.00000 -0.18830 -0.18860 4.19709 R4 2.61396 0.00201 0.00000 0.01761 0.01761 2.63158 R5 4.32320 -0.00063 0.00000 -0.10050 -0.10019 4.22301 R6 2.05290 0.00007 0.00000 0.00099 0.00099 2.05390 R7 2.05189 0.00045 0.00000 0.00179 0.00179 2.05368 R8 2.61396 0.00201 0.00000 0.01761 0.01761 2.63158 R9 2.06261 -0.00012 0.00000 -0.00076 -0.00076 2.06185 R10 2.63008 0.00268 0.00000 0.00204 0.00203 2.63211 R11 2.05218 0.00038 0.00000 0.00148 0.00148 2.05365 R12 2.05253 0.00020 0.00000 0.00133 0.00133 2.05387 R13 4.27578 -0.00286 0.00000 -0.08421 -0.08402 4.19176 R14 4.26898 -0.00098 0.00000 -0.04833 -0.04854 4.22043 R15 2.63008 0.00268 0.00000 0.00204 0.00203 2.63211 R16 2.06261 -0.00012 0.00000 -0.00076 -0.00076 2.06185 R17 2.05218 0.00038 0.00000 0.00148 0.00148 2.05365 R18 2.05253 0.00020 0.00000 0.00133 0.00133 2.05387 A1 2.00588 0.00010 0.00000 -0.00680 -0.00712 1.99876 A2 1.77903 -0.00045 0.00000 -0.00052 -0.00074 1.77829 A3 2.09262 0.00023 0.00000 -0.00136 -0.00196 2.09066 A4 1.55557 -0.00014 0.00000 0.02141 0.02154 1.57711 A5 2.09424 -0.00017 0.00000 -0.01596 -0.01670 2.07754 A6 1.77003 0.00019 0.00000 0.03116 0.03161 1.80164 A7 1.58602 0.00014 0.00000 -0.02141 -0.02154 1.56449 A8 1.77903 -0.00045 0.00000 -0.00052 -0.00074 1.77829 A9 1.55557 -0.00014 0.00000 0.02141 0.02154 1.57711 A10 1.77003 0.00019 0.00000 0.03116 0.03161 1.80164 A11 2.00588 0.00010 0.00000 -0.00680 -0.00712 1.99876 A12 2.09262 0.00023 0.00000 -0.00136 -0.00196 2.09066 A13 2.09424 -0.00017 0.00000 -0.01596 -0.01670 2.07754 A14 1.58602 0.00014 0.00000 -0.02141 -0.02154 1.56449 A15 2.03923 0.00151 0.00000 0.00733 0.00603 2.04526 A16 2.16415 -0.00211 0.00000 -0.02699 -0.02766 2.13649 A17 2.04606 0.00040 0.00000 0.00022 -0.00080 2.04526 A18 2.08304 -0.00028 0.00000 -0.00555 -0.00577 2.07726 A19 2.08951 0.00002 0.00000 0.00126 0.00107 2.09058 A20 1.79015 0.00067 0.00000 0.01202 0.01248 1.80263 A21 2.00493 -0.00005 0.00000 -0.00618 -0.00619 1.99874 A22 1.56914 0.00046 0.00000 0.00874 0.00864 1.57778 A23 1.77741 -0.00052 0.00000 -0.00001 -0.00006 1.77735 A24 1.57245 -0.00046 0.00000 -0.00874 -0.00864 1.56382 A25 2.16415 -0.00211 0.00000 -0.02699 -0.02766 2.13649 A26 2.03923 0.00151 0.00000 0.00733 0.00603 2.04526 A27 2.04606 0.00040 0.00000 0.00022 -0.00080 2.04526 A28 1.79015 0.00067 0.00000 0.01202 0.01248 1.80263 A29 1.56914 0.00046 0.00000 0.00874 0.00864 1.57778 A30 1.77741 -0.00052 0.00000 -0.00001 -0.00006 1.77735 A31 2.08304 -0.00028 0.00000 -0.00555 -0.00577 2.07726 A32 2.08951 0.00002 0.00000 0.00126 0.00107 2.09058 A33 2.00493 -0.00005 0.00000 -0.00618 -0.00619 1.99874 A34 1.57245 -0.00046 0.00000 -0.00874 -0.00864 1.56382 D1 1.79355 -0.00055 0.00000 0.00895 0.00861 1.80216 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.79235 -0.00012 0.00000 -0.04693 -0.04685 -1.83920 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01266 -0.00004 0.00000 0.00217 0.00241 -2.01025 D6 2.16810 0.00015 0.00000 0.01056 0.01038 2.17848 D7 2.01266 0.00004 0.00000 -0.00217 -0.00241 2.01025 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.10243 0.00019 0.00000 0.00839 0.00797 -2.09445 D10 -2.16810 -0.00015 0.00000 -0.01056 -0.01038 -2.17848 D11 2.10243 -0.00019 0.00000 -0.00839 -0.00797 2.09445 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.09339 0.00026 0.00000 0.00715 0.00694 -3.08645 D14 -0.23630 -0.00049 0.00000 -0.07254 -0.07263 -0.30893 D15 0.51456 -0.00015 0.00000 0.06743 0.06693 0.58149 D16 -2.91153 -0.00090 0.00000 -0.01226 -0.01264 -2.92417 D17 -1.15499 -0.00006 0.00000 0.02754 0.02736 -1.12762 D18 1.70210 -0.00081 0.00000 -0.05215 -0.05221 1.64990 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -1.79355 0.00055 0.00000 -0.00895 -0.00861 -1.80216 D22 1.79235 0.00012 0.00000 0.04693 0.04685 1.83920 D23 -1.70210 0.00081 0.00000 0.05215 0.05221 -1.64990 D24 1.15499 0.00006 0.00000 -0.02754 -0.02736 1.12762 D25 0.23630 0.00049 0.00000 0.07254 0.07263 0.30893 D26 3.09339 -0.00026 0.00000 -0.00715 -0.00694 3.08645 D27 2.91153 0.00090 0.00000 0.01226 0.01264 2.92417 D28 -0.51456 0.00015 0.00000 -0.06743 -0.06693 -0.58149 D29 0.52973 0.00054 0.00000 0.05256 0.05257 0.58230 D30 -3.11383 -0.00015 0.00000 0.02767 0.02740 -3.08643 D31 -1.16480 -0.00031 0.00000 0.03669 0.03668 -1.12812 D32 -2.89739 -0.00004 0.00000 -0.02638 -0.02598 -2.92337 D33 -0.25776 -0.00073 0.00000 -0.05126 -0.05115 -0.30891 D34 1.69127 -0.00090 0.00000 -0.04224 -0.04187 1.64940 D35 -1.82214 -0.00100 0.00000 -0.01817 -0.01855 -1.84069 D36 1.79810 -0.00036 0.00000 0.00350 0.00333 1.80144 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.09647 -0.00008 0.00000 -0.00195 -0.00197 2.09449 D40 -2.17208 -0.00008 0.00000 -0.00627 -0.00632 -2.17840 D41 -2.09647 0.00008 0.00000 0.00195 0.00197 -2.09449 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.01464 0.00001 0.00000 -0.00432 -0.00435 2.01030 D44 2.17208 0.00008 0.00000 0.00627 0.00632 2.17840 D45 -2.01464 -0.00001 0.00000 0.00432 0.00435 -2.01030 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.16480 0.00031 0.00000 -0.03669 -0.03668 1.12812 D49 -0.52973 -0.00054 0.00000 -0.05256 -0.05257 -0.58230 D50 3.11383 0.00015 0.00000 -0.02767 -0.02740 3.08643 D51 -1.69127 0.00090 0.00000 0.04224 0.04187 -1.64940 D52 2.89739 0.00004 0.00000 0.02638 0.02598 2.92337 D53 0.25776 0.00073 0.00000 0.05126 0.05115 0.30891 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 1.82214 0.00100 0.00000 0.01817 0.01855 1.84069 D56 -1.79810 0.00036 0.00000 -0.00350 -0.00333 -1.80144 Item Value Threshold Converged? Maximum Force 0.002857 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.095585 0.001800 NO RMS Displacement 0.025028 0.001200 NO Predicted change in Energy=-5.680787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177142 -1.220528 1.110503 2 1 0 -0.344749 -2.147240 1.334406 3 1 0 1.260954 -1.300261 1.117360 4 6 0 0.177142 -1.220528 -1.110503 5 1 0 -0.344749 -2.147240 -1.334406 6 1 0 1.260954 -1.300261 -1.117360 7 6 0 -0.412780 0.000015 -1.429123 8 1 0 -1.487423 0.000077 -1.617830 9 6 0 0.177171 1.220497 -1.109092 10 1 0 1.260963 1.300231 -1.116679 11 1 0 -0.344855 2.147356 -1.331989 12 6 0 -0.412780 0.000015 1.429123 13 6 0 0.177171 1.220497 1.109092 14 1 0 -1.487423 0.000077 1.617830 15 1 0 1.260963 1.300231 1.116679 16 1 0 -0.344855 2.147356 1.331989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086875 0.000000 3 H 1.086763 1.828323 0.000000 4 C 2.221005 2.666223 2.478786 0.000000 5 H 2.666223 2.668812 3.050707 1.086875 0.000000 6 H 2.478786 3.050707 2.234721 1.086763 1.828323 7 C 2.878789 3.500346 3.313107 1.392570 2.150419 8 H 3.421177 3.825228 4.089709 2.125567 2.448878 9 C 3.299274 4.193416 3.533539 2.441025 3.415380 10 H 3.534011 4.524509 3.428337 2.743890 3.809301 11 H 4.192957 5.055019 4.523716 3.415286 4.294597 12 C 1.392570 2.150419 2.142265 2.878789 3.500346 13 C 2.441025 3.415380 2.743880 3.299274 4.193416 14 H 2.125567 2.448878 3.081384 3.421177 3.825228 15 H 2.743890 3.809301 2.600493 3.534011 4.524509 16 H 3.415286 4.294597 3.809299 4.192957 5.055019 6 7 8 9 10 6 H 0.000000 7 C 2.142265 0.000000 8 H 3.081384 1.091086 0.000000 9 C 2.743880 1.392853 2.125821 0.000000 10 H 2.600493 2.142335 3.081426 1.086747 0.000000 11 H 3.809299 2.150610 2.449077 1.086859 1.828287 12 C 3.313107 2.858245 3.230910 2.877526 3.312564 13 C 3.533539 2.877526 3.420001 2.218185 2.476897 14 H 4.089709 3.230910 3.235659 3.420001 4.089201 15 H 3.428337 3.312564 4.089201 2.476897 2.233358 16 H 4.523716 3.498489 3.823310 2.662791 3.048319 11 12 13 14 15 11 H 0.000000 12 C 3.498489 0.000000 13 C 2.662791 1.392853 0.000000 14 H 3.823310 1.091086 2.125821 0.000000 15 H 3.048319 2.142335 1.086747 3.081426 0.000000 16 H 2.663978 2.150610 1.086859 2.449077 1.828287 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 -0.177414 1.220529 1.110503 2 1 0 0.344466 2.147247 1.334406 3 1 0 -1.261227 1.300249 1.117360 4 6 0 -0.177414 1.220529 -1.110503 5 1 0 0.344466 2.147247 -1.334406 6 1 0 -1.261227 1.300249 -1.117360 7 6 0 0.412523 -0.000007 -1.429123 8 1 0 1.487166 -0.000056 -1.617830 9 6 0 -0.177414 -1.220496 -1.109092 10 1 0 -1.261204 -1.300244 -1.116679 11 1 0 0.344624 -2.147349 -1.331989 12 6 0 0.412523 -0.000007 1.429123 13 6 0 -0.177414 -1.220496 1.109092 14 1 0 1.487166 -0.000056 1.617830 15 1 0 -1.261204 -1.300244 1.116679 16 1 0 0.344624 -2.147349 1.331989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4391919 3.5453780 2.2712210 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 224.8845551996 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: "E:\Physical\Part 1 - Cope Rearrangement\BOATTSreoptberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975415 0.000000 0.000000 0.220378 Ang= 25.46 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543081058 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 -0.000089172 0.000101126 -0.000256840 2 1 0.000004189 -0.000015044 -0.000033574 3 1 0.000008770 0.000006597 -0.000116594 4 6 -0.000089172 0.000101126 0.000256840 5 1 0.000004189 -0.000015044 0.000033574 6 1 0.000008770 0.000006597 0.000116594 7 6 0.000136729 -0.000108293 -0.000491583 8 1 -0.000030196 0.000002704 0.000178978 9 6 -0.000065758 -0.000005686 0.000592763 10 1 0.000018176 0.000002425 0.000046965 11 1 0.000017261 0.000016172 -0.000037838 12 6 0.000136729 -0.000108293 0.000491583 13 6 -0.000065758 -0.000005686 -0.000592763 14 1 -0.000030196 0.000002704 -0.000178978 15 1 0.000018176 0.000002425 -0.000046965 16 1 0.000017261 0.000016172 0.000037838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592763 RMS 0.000178479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274086 RMS 0.000048681 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 --- -0.03938 0.00197 0.00563 0.00602 0.01036 Eigenvalues --- 0.01242 0.01422 0.01612 0.02302 0.02575 Eigenvalues --- 0.02610 0.02813 0.02825 0.02988 0.03104 Eigenvalues --- 0.04173 0.04584 0.05257 0.05342 0.05374 Eigenvalues --- 0.05960 0.06098 0.06729 0.06817 0.09797 Eigenvalues --- 0.12317 0.12374 0.17676 0.32736 0.33745 Eigenvalues --- 0.37599 0.37721 0.38515 0.38604 0.38734 Eigenvalues --- 0.38800 0.38819 0.38870 0.40199 0.42246 Eigenvalues --- 0.46033 0.54726 Eigenvectors required to have negative eigenvalues: R13 R3 R14 D35 D55 1 0.53804 -0.47364 0.23223 0.14766 -0.14766 D3 D22 D13 D26 D25 1 -0.14285 0.14284 -0.12756 0.12756 0.11155 RFO step: Lambda0=7.951646166D-07 Lambda=-2.69340431D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393918 RMS(Int)= 0.00001460 Iteration 2 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000841 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000841 ClnCor: largest displacement from symmetrization is 3.81D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05390 0.00000 0.00000 0.00021 0.00021 2.05411 R2 2.05368 0.00001 0.00000 0.00017 0.00017 2.05385 R3 4.19709 -0.00016 0.00000 -0.03286 -0.03287 4.16422 R4 2.63158 -0.00009 0.00000 0.00153 0.00153 2.63311 R5 4.22301 -0.00013 0.00000 -0.02075 -0.02074 4.20227 R6 2.05390 0.00000 0.00000 0.00021 0.00021 2.05411 R7 2.05368 0.00001 0.00000 0.00017 0.00017 2.05385 R8 2.63158 -0.00009 0.00000 0.00153 0.00153 2.63311 R9 2.06185 0.00000 0.00000 0.00006 0.00006 2.06192 R10 2.63211 0.00004 0.00000 0.00042 0.00042 2.63253 R11 2.05365 0.00002 0.00000 0.00020 0.00020 2.05386 R12 2.05387 0.00001 0.00000 0.00026 0.00026 2.05413 R13 4.19176 -0.00027 0.00000 -0.02212 -0.02212 4.16964 R14 4.22043 -0.00013 0.00000 -0.01513 -0.01513 4.20530 R15 2.63211 0.00004 0.00000 0.00042 0.00042 2.63253 R16 2.06185 0.00000 0.00000 0.00006 0.00006 2.06192 R17 2.05365 0.00002 0.00000 0.00020 0.00020 2.05386 R18 2.05387 0.00001 0.00000 0.00026 0.00026 2.05413 A1 1.99876 0.00000 0.00000 -0.00178 -0.00179 1.99696 A2 1.77829 -0.00003 0.00000 0.00108 0.00108 1.77937 A3 2.09066 0.00001 0.00000 -0.00121 -0.00124 2.08943 A4 1.57711 0.00001 0.00000 0.00295 0.00295 1.58006 A5 2.07754 -0.00001 0.00000 -0.00204 -0.00206 2.07548 A6 1.80164 0.00002 0.00000 0.00569 0.00570 1.80734 A7 1.56449 -0.00001 0.00000 -0.00295 -0.00295 1.56153 A8 1.77829 -0.00003 0.00000 0.00108 0.00108 1.77937 A9 1.57711 0.00001 0.00000 0.00295 0.00295 1.58006 A10 1.80164 0.00002 0.00000 0.00569 0.00570 1.80734 A11 1.99876 0.00000 0.00000 -0.00178 -0.00179 1.99696 A12 2.09066 0.00001 0.00000 -0.00121 -0.00124 2.08943 A13 2.07754 -0.00001 0.00000 -0.00204 -0.00206 2.07548 A14 1.56449 -0.00001 0.00000 -0.00295 -0.00295 1.56153 A15 2.04526 0.00001 0.00000 -0.00055 -0.00058 2.04468 A16 2.13649 -0.00005 0.00000 -0.00273 -0.00275 2.13374 A17 2.04526 0.00001 0.00000 -0.00067 -0.00070 2.04456 A18 2.07726 -0.00002 0.00000 -0.00125 -0.00126 2.07600 A19 2.09058 0.00000 0.00000 -0.00099 -0.00100 2.08958 A20 1.80263 0.00003 0.00000 0.00369 0.00370 1.80633 A21 1.99874 -0.00001 0.00000 -0.00167 -0.00168 1.99706 A22 1.57778 0.00003 0.00000 0.00170 0.00170 1.57948 A23 1.77735 -0.00001 0.00000 0.00215 0.00215 1.77949 A24 1.56382 -0.00003 0.00000 -0.00170 -0.00170 1.56211 A25 2.13649 -0.00005 0.00000 -0.00273 -0.00275 2.13374 A26 2.04526 0.00001 0.00000 -0.00055 -0.00058 2.04468 A27 2.04526 0.00001 0.00000 -0.00067 -0.00070 2.04456 A28 1.80263 0.00003 0.00000 0.00369 0.00370 1.80633 A29 1.57778 0.00003 0.00000 0.00170 0.00170 1.57948 A30 1.77735 -0.00001 0.00000 0.00215 0.00215 1.77949 A31 2.07726 -0.00002 0.00000 -0.00125 -0.00126 2.07600 A32 2.09058 0.00000 0.00000 -0.00099 -0.00100 2.08958 A33 1.99874 -0.00001 0.00000 -0.00167 -0.00168 1.99706 A34 1.56382 -0.00003 0.00000 -0.00170 -0.00170 1.56211 D1 1.80216 -0.00003 0.00000 0.00238 0.00237 1.80454 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.83920 -0.00003 0.00000 -0.00795 -0.00794 -1.84715 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01025 0.00000 0.00000 0.00102 0.00103 -2.00923 D6 2.17848 0.00001 0.00000 0.00151 0.00151 2.17999 D7 2.01025 0.00000 0.00000 -0.00102 -0.00103 2.00923 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.09445 0.00001 0.00000 0.00049 0.00048 -2.09397 D10 -2.17848 -0.00001 0.00000 -0.00151 -0.00151 -2.17999 D11 2.09445 -0.00001 0.00000 -0.00049 -0.00048 2.09397 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.08645 0.00005 0.00000 0.00312 0.00312 -3.08333 D14 -0.30893 -0.00005 0.00000 -0.00934 -0.00933 -0.31826 D15 0.58149 0.00005 0.00000 0.01418 0.01417 0.59566 D16 -2.92417 -0.00005 0.00000 0.00172 0.00172 -2.92246 D17 -1.12762 0.00003 0.00000 0.00794 0.00794 -1.11968 D18 1.64990 -0.00007 0.00000 -0.00451 -0.00451 1.64539 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -1.80216 0.00003 0.00000 -0.00238 -0.00237 -1.80454 D22 1.83920 0.00003 0.00000 0.00795 0.00794 1.84715 D23 -1.64990 0.00007 0.00000 0.00451 0.00451 -1.64539 D24 1.12762 -0.00003 0.00000 -0.00794 -0.00794 1.11968 D25 0.30893 0.00005 0.00000 0.00934 0.00933 0.31826 D26 3.08645 -0.00005 0.00000 -0.00312 -0.00312 3.08333 D27 2.92417 0.00005 0.00000 -0.00172 -0.00172 2.92246 D28 -0.58149 -0.00005 0.00000 -0.01418 -0.01417 -0.59566 D29 0.58230 0.00008 0.00000 0.01275 0.01274 0.59504 D30 -3.08643 0.00001 0.00000 0.00409 0.00409 -3.08234 D31 -1.12812 0.00003 0.00000 0.00893 0.00893 -1.11918 D32 -2.92337 -0.00002 0.00000 0.00032 0.00032 -2.92305 D33 -0.30891 -0.00008 0.00000 -0.00834 -0.00833 -0.31725 D34 1.64940 -0.00007 0.00000 -0.00350 -0.00349 1.64591 D35 -1.84069 -0.00005 0.00000 -0.00504 -0.00505 -1.84574 D36 1.80144 0.00001 0.00000 0.00298 0.00298 1.80441 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.09449 -0.00001 0.00000 -0.00030 -0.00030 2.09420 D40 -2.17840 -0.00001 0.00000 -0.00138 -0.00138 -2.17978 D41 -2.09449 0.00001 0.00000 0.00030 0.00030 -2.09420 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.01030 0.00000 0.00000 -0.00109 -0.00109 2.00921 D44 2.17840 0.00001 0.00000 0.00138 0.00138 2.17978 D45 -2.01030 0.00000 0.00000 0.00109 0.00109 -2.00921 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.12812 -0.00003 0.00000 -0.00893 -0.00893 1.11918 D49 -0.58230 -0.00008 0.00000 -0.01275 -0.01274 -0.59504 D50 3.08643 -0.00001 0.00000 -0.00409 -0.00409 3.08234 D51 -1.64940 0.00007 0.00000 0.00350 0.00349 -1.64591 D52 2.92337 0.00002 0.00000 -0.00032 -0.00032 2.92305 D53 0.30891 0.00008 0.00000 0.00834 0.00833 0.31725 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 1.84069 0.00005 0.00000 0.00504 0.00505 1.84574 D56 -1.80144 -0.00001 0.00000 -0.00298 -0.00298 -1.80441 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.016435 0.001800 NO RMS Displacement 0.003940 0.001200 NO Predicted change in Energy=-1.312519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176609 -1.220043 1.101806 2 1 0 -0.344524 -2.147027 1.326882 3 1 0 1.260462 -1.300086 1.111872 4 6 0 0.176609 -1.220043 -1.101806 5 1 0 -0.344524 -2.147027 -1.326882 6 1 0 1.260462 -1.300086 -1.111872 7 6 0 -0.411927 0.000005 -1.428331 8 1 0 -1.486899 0.000063 -1.615352 9 6 0 0.176703 1.220040 -1.103239 10 1 0 1.260552 1.300257 -1.112675 11 1 0 -0.344552 2.146939 -1.328447 12 6 0 -0.411927 0.000005 1.428331 13 6 0 0.176703 1.220040 1.103239 14 1 0 -1.486899 0.000063 1.615352 15 1 0 1.260552 1.300257 1.112675 16 1 0 -0.344552 2.146939 1.328447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086986 0.000000 3 H 1.086851 1.827435 0.000000 4 C 2.203612 2.651302 2.466073 0.000000 5 H 2.651302 2.653764 3.039870 1.086986 0.000000 6 H 2.466073 3.039870 2.223744 1.086851 1.827435 7 C 2.869928 3.493636 3.307530 1.393381 2.150484 8 H 3.411578 3.817297 4.083642 2.125946 2.449129 9 C 3.288804 4.185010 3.525945 2.440084 3.414504 10 H 3.525729 4.517906 3.422045 2.743531 3.808664 11 H 4.185009 5.048655 4.518098 3.414607 4.293966 12 C 1.393381 2.150484 2.141791 2.869928 3.493636 13 C 2.440084 3.414504 2.743291 3.288804 4.185010 14 H 2.125946 2.449129 3.080888 3.411578 3.817297 15 H 2.743531 3.808664 2.600343 3.525729 4.517906 16 H 3.414607 4.293966 3.808537 4.185009 5.048655 6 7 8 9 10 6 H 0.000000 7 C 2.141791 0.000000 8 H 3.080888 1.091119 0.000000 9 C 2.743291 1.393075 2.125600 0.000000 10 H 2.600343 2.141841 3.080857 1.086855 0.000000 11 H 3.808537 2.150312 2.448744 1.086999 1.827509 12 C 3.307530 2.856663 3.227936 2.871206 3.308255 13 C 3.525945 2.871206 3.412719 2.206478 2.468084 14 H 4.083642 3.227936 3.230703 3.412719 4.084253 15 H 3.422045 3.308255 4.084253 2.468084 2.225349 16 H 4.518098 3.494809 3.818375 2.654043 3.041760 11 12 13 14 15 11 H 0.000000 12 C 3.494809 0.000000 13 C 2.654043 1.393075 0.000000 14 H 3.818375 1.091119 2.125600 0.000000 15 H 3.041760 2.141841 1.086855 3.080857 0.000000 16 H 2.656894 2.150312 1.086999 2.448744 1.827509 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 -0.176945 1.220043 1.101806 2 1 0 0.344152 2.147047 1.326882 3 1 0 -1.260801 1.300045 1.111872 4 6 0 -0.176945 1.220043 -1.101806 5 1 0 0.344152 2.147047 -1.326882 6 1 0 -1.260801 1.300045 -1.111872 7 6 0 0.411638 0.000018 -1.428331 8 1 0 1.486610 0.000001 -1.615352 9 6 0 -0.176945 -1.220040 -1.103239 10 1 0 -1.260792 -1.300298 -1.112675 11 1 0 0.344346 -2.146918 -1.328447 12 6 0 0.411638 0.000018 1.428331 13 6 0 -0.176945 -1.220040 1.103239 14 1 0 1.486610 0.000001 1.615352 15 1 0 -1.260792 -1.300298 1.112675 16 1 0 0.344346 -2.146918 1.328447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429114 3.5698928 2.2815398 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 225.1841295308 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: "E:\Physical\Part 1 - Cope Rearrangement\BOATTSreoptberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000009 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093127 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 0.000047289 -0.000092406 -0.000127077 2 1 0.000008950 0.000000188 0.000034867 3 1 -0.000003383 -0.000012792 0.000052332 4 6 0.000047289 -0.000092406 0.000127077 5 1 0.000008950 0.000000188 -0.000034867 6 1 -0.000003383 -0.000012792 -0.000052332 7 6 -0.000038024 0.000124725 -0.000036977 8 1 -0.000007822 -0.000009340 0.000018342 9 6 -0.000005669 0.000000902 -0.000189857 10 1 -0.000008602 -0.000005438 0.000021820 11 1 0.000007260 -0.000005839 -0.000002526 12 6 -0.000038024 0.000124725 0.000036977 13 6 -0.000005669 0.000000902 0.000189857 14 1 -0.000007822 -0.000009340 -0.000018342 15 1 -0.000008602 -0.000005438 -0.000021820 16 1 0.000007260 -0.000005839 0.000002526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189857 RMS 0.000060118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124350 RMS 0.000022881 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 --- -0.03218 0.00197 0.00563 0.00627 0.00708 Eigenvalues --- 0.01242 0.01432 0.01723 0.02302 0.02520 Eigenvalues --- 0.02575 0.02813 0.02825 0.02939 0.03104 Eigenvalues --- 0.04173 0.04584 0.05257 0.05290 0.05354 Eigenvalues --- 0.05906 0.06039 0.06622 0.06817 0.09798 Eigenvalues --- 0.12322 0.12375 0.17646 0.32736 0.33746 Eigenvalues --- 0.37599 0.37707 0.38515 0.38597 0.38734 Eigenvalues --- 0.38802 0.38819 0.38866 0.40214 0.42246 Eigenvalues --- 0.46033 0.54567 Eigenvectors required to have negative eigenvalues: R13 R3 R14 D3 D22 1 0.51583 -0.50934 0.17708 -0.15632 0.15632 D35 D55 D28 D15 D25 1 0.14855 -0.14855 -0.11642 0.11642 0.11092 RFO step: Lambda0=6.846087977D-07 Lambda=-5.86481491D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068473 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 2.03D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R2 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05384 R3 4.16422 -0.00002 0.00000 0.00601 0.00601 4.17024 R4 2.63311 0.00012 0.00000 -0.00028 -0.00028 2.63283 R5 4.20227 0.00002 0.00000 0.00433 0.00433 4.20660 R6 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R7 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05384 R8 2.63311 0.00012 0.00000 -0.00028 -0.00028 2.63283 R9 2.06192 0.00000 0.00000 0.00001 0.00001 2.06193 R10 2.63253 -0.00002 0.00000 0.00029 0.00029 2.63282 R11 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05413 -0.00001 0.00000 -0.00003 -0.00003 2.05410 R13 4.16964 0.00012 0.00000 0.00060 0.00060 4.17024 R14 4.20530 0.00003 0.00000 0.00129 0.00129 4.20660 R15 2.63253 -0.00002 0.00000 0.00029 0.00029 2.63282 R16 2.06192 0.00000 0.00000 0.00001 0.00001 2.06193 R17 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R18 2.05413 -0.00001 0.00000 -0.00003 -0.00003 2.05410 A1 1.99696 -0.00001 0.00000 0.00016 0.00016 1.99712 A2 1.77937 0.00001 0.00000 0.00008 0.00008 1.77945 A3 2.08943 -0.00001 0.00000 0.00016 0.00016 2.08959 A4 1.58006 0.00001 0.00000 -0.00041 -0.00041 1.57965 A5 2.07548 0.00000 0.00000 0.00040 0.00040 2.07588 A6 1.80734 0.00001 0.00000 -0.00102 -0.00102 1.80632 A7 1.56153 -0.00001 0.00000 0.00041 0.00041 1.56194 A8 1.77937 0.00001 0.00000 0.00008 0.00008 1.77945 A9 1.58006 0.00001 0.00000 -0.00041 -0.00041 1.57965 A10 1.80734 0.00001 0.00000 -0.00102 -0.00102 1.80632 A11 1.99696 -0.00001 0.00000 0.00016 0.00016 1.99712 A12 2.08943 -0.00001 0.00000 0.00016 0.00016 2.08959 A13 2.07548 0.00000 0.00000 0.00040 0.00040 2.07588 A14 1.56153 -0.00001 0.00000 0.00041 0.00041 1.56194 A15 2.04468 -0.00001 0.00000 -0.00007 -0.00007 2.04461 A16 2.13374 0.00001 0.00000 0.00026 0.00026 2.13400 A17 2.04456 0.00000 0.00000 0.00003 0.00003 2.04459 A18 2.07600 0.00001 0.00000 -0.00011 -0.00011 2.07589 A19 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A20 1.80633 -0.00001 0.00000 -0.00001 -0.00001 1.80632 A21 1.99706 0.00000 0.00000 0.00005 0.00005 1.99712 A22 1.57948 -0.00002 0.00000 0.00017 0.00017 1.57965 A23 1.77949 0.00001 0.00000 -0.00007 -0.00007 1.77942 A24 1.56211 0.00002 0.00000 -0.00017 -0.00017 1.56195 A25 2.13374 0.00001 0.00000 0.00026 0.00026 2.13400 A26 2.04468 -0.00001 0.00000 -0.00007 -0.00007 2.04461 A27 2.04456 0.00000 0.00000 0.00003 0.00003 2.04459 A28 1.80633 -0.00001 0.00000 -0.00001 -0.00001 1.80632 A29 1.57948 -0.00002 0.00000 0.00017 0.00017 1.57965 A30 1.77949 0.00001 0.00000 -0.00007 -0.00007 1.77942 A31 2.07600 0.00001 0.00000 -0.00011 -0.00011 2.07589 A32 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A33 1.99706 0.00000 0.00000 0.00005 0.00005 1.99712 A34 1.56211 0.00002 0.00000 -0.00017 -0.00017 1.56195 D1 1.80454 0.00002 0.00000 -0.00009 -0.00009 1.80445 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.84715 -0.00001 0.00000 0.00134 0.00134 -1.84580 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.00923 0.00000 0.00000 -0.00007 -0.00007 -2.00930 D6 2.17999 0.00000 0.00000 -0.00021 -0.00021 2.17977 D7 2.00923 0.00000 0.00000 0.00007 0.00007 2.00930 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.09397 -0.00001 0.00000 -0.00014 -0.00014 -2.09412 D10 -2.17999 0.00000 0.00000 0.00021 0.00021 -2.17977 D11 2.09397 0.00001 0.00000 0.00014 0.00014 2.09412 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.08333 -0.00002 0.00000 -0.00015 -0.00015 -3.08348 D14 -0.31826 -0.00002 0.00000 0.00052 0.00052 -0.31774 D15 0.59566 0.00001 0.00000 -0.00166 -0.00166 0.59400 D16 -2.92246 0.00001 0.00000 -0.00099 -0.00099 -2.92344 D17 -1.11968 0.00000 0.00000 -0.00070 -0.00070 -1.12038 D18 1.64539 0.00000 0.00000 -0.00002 -0.00002 1.64536 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -1.80454 -0.00002 0.00000 0.00009 0.00009 -1.80445 D22 1.84715 0.00001 0.00000 -0.00134 -0.00134 1.84580 D23 -1.64539 0.00000 0.00000 0.00002 0.00002 -1.64536 D24 1.11968 0.00000 0.00000 0.00070 0.00070 1.12038 D25 0.31826 0.00002 0.00000 -0.00052 -0.00052 0.31774 D26 3.08333 0.00002 0.00000 0.00015 0.00015 3.08348 D27 2.92246 -0.00001 0.00000 0.00099 0.00099 2.92344 D28 -0.59566 -0.00001 0.00000 0.00166 0.00166 -0.59400 D29 0.59504 -0.00002 0.00000 -0.00104 -0.00104 0.59400 D30 -3.08234 0.00000 0.00000 -0.00111 -0.00111 -3.08345 D31 -1.11918 0.00001 0.00000 -0.00120 -0.00120 -1.12038 D32 -2.92305 -0.00003 0.00000 -0.00038 -0.00038 -2.92344 D33 -0.31725 0.00000 0.00000 -0.00046 -0.00046 -0.31770 D34 1.64591 0.00000 0.00000 -0.00054 -0.00054 1.64537 D35 -1.84574 0.00002 0.00000 -0.00007 -0.00007 -1.84580 D36 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.09420 0.00000 0.00000 -0.00007 -0.00007 2.09413 D40 -2.17978 0.00000 0.00000 0.00002 0.00002 -2.17976 D41 -2.09420 0.00000 0.00000 0.00007 0.00007 -2.09413 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.00921 0.00000 0.00000 0.00009 0.00009 2.00929 D44 2.17978 0.00000 0.00000 -0.00002 -0.00002 2.17976 D45 -2.00921 0.00000 0.00000 -0.00009 -0.00009 -2.00929 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.11918 -0.00001 0.00000 0.00120 0.00120 1.12038 D49 -0.59504 0.00002 0.00000 0.00104 0.00104 -0.59400 D50 3.08234 0.00000 0.00000 0.00111 0.00111 3.08345 D51 -1.64591 0.00000 0.00000 0.00054 0.00054 -1.64537 D52 2.92305 0.00003 0.00000 0.00038 0.00038 2.92344 D53 0.31725 0.00000 0.00000 0.00046 0.00046 0.31770 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 1.84574 -0.00002 0.00000 0.00007 0.00007 1.84580 D56 -1.80441 0.00000 0.00000 -0.00001 -0.00001 -1.80442 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003163 0.001800 NO RMS Displacement 0.000685 0.001200 YES Predicted change in Energy= 4.907103D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176717 -1.220117 1.103397 2 1 0 -0.344475 -2.147042 1.328555 3 1 0 1.260567 -1.300167 1.113018 4 6 0 0.176717 -1.220117 -1.103397 5 1 0 -0.344475 -2.147042 -1.328555 6 1 0 1.260567 -1.300167 -1.113018 7 6 0 -0.412070 0.000019 -1.428513 8 1 0 -1.487136 0.000030 -1.615024 9 6 0 0.176723 1.220147 -1.103398 10 1 0 1.260572 1.300203 -1.113017 11 1 0 -0.344476 2.147074 -1.328528 12 6 0 -0.412070 0.000019 1.428513 13 6 0 0.176723 1.220147 1.103398 14 1 0 -1.487136 0.000030 1.615024 15 1 0 1.260572 1.300203 1.113017 16 1 0 -0.344476 2.147074 1.328528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086981 0.000000 3 H 1.086845 1.827516 0.000000 4 C 2.206794 2.654284 2.468529 0.000000 5 H 2.654284 2.657111 3.042144 1.086981 0.000000 6 H 2.468529 3.042144 2.226036 1.086845 1.827516 7 C 2.871580 3.495120 3.308712 1.393234 2.150449 8 H 3.412767 3.818409 4.084433 2.125776 2.449011 9 C 3.290111 4.186168 3.526925 2.440264 3.414718 10 H 3.526932 4.518955 3.423033 2.743511 3.808692 11 H 4.186153 5.049705 4.518936 3.414719 4.294116 12 C 1.393234 2.150449 2.141900 2.871580 3.495120 13 C 2.440264 3.414718 2.743500 3.290111 4.186168 14 H 2.125776 2.449011 3.080973 3.412767 3.818409 15 H 2.743511 3.808692 2.600370 3.526932 4.518955 16 H 3.414719 4.294116 3.808685 4.186153 5.049705 6 7 8 9 10 6 H 0.000000 7 C 2.141900 0.000000 8 H 3.080973 1.091124 0.000000 9 C 2.743500 1.393230 2.125763 0.000000 10 H 2.600370 2.141904 3.080967 1.086844 0.000000 11 H 3.808685 2.150445 2.448989 1.086981 1.827516 12 C 3.308712 2.857025 3.227829 2.871578 3.308714 13 C 3.526925 2.871578 3.412759 2.206796 2.468529 14 H 4.084433 3.227829 3.230047 3.412759 4.084428 15 H 3.423033 3.308714 4.084428 2.468529 2.226034 16 H 4.518936 3.495095 3.818372 2.654262 3.042123 11 12 13 14 15 11 H 0.000000 12 C 3.495095 0.000000 13 C 2.654262 1.393230 0.000000 14 H 3.818372 1.091124 2.125763 0.000000 15 H 3.042123 2.141904 1.086844 3.080967 0.000000 16 H 2.657056 2.150445 1.086981 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 -0.177013 1.220134 1.103397 2 1 0 0.344177 2.147060 1.328555 3 1 0 -1.260863 1.300180 1.113018 4 6 0 -0.177013 1.220134 -1.103397 5 1 0 0.344177 2.147060 -1.328555 6 1 0 -1.260863 1.300180 -1.113018 7 6 0 0.411778 -0.000001 -1.428513 8 1 0 1.486843 -0.000010 -1.615024 9 6 0 -0.177013 -1.220130 -1.103398 10 1 0 -1.260862 -1.300190 -1.113017 11 1 0 0.344189 -2.147056 -1.328528 12 6 0 0.411778 -0.000001 1.428513 13 6 0 -0.177013 -1.220130 1.103398 14 1 0 1.486843 -0.000010 1.615024 15 1 0 -1.260862 -1.300190 1.113017 16 1 0 0.344189 -2.147056 1.328528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422158 3.5667487 2.2801912 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 225.1421110622 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: "E:\Physical\Part 1 - Cope Rearrangement\BOATTSreoptberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093073 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001879 0.000004260 0.000002111 2 1 -0.000000379 0.000000944 -0.000001356 3 1 -0.000001265 0.000000187 -0.000001360 4 6 -0.000001879 0.000004260 -0.000002111 5 1 -0.000000379 0.000000944 0.000001356 6 1 -0.000001265 0.000000187 0.000001360 7 6 0.000005572 -0.000000757 0.000002849 8 1 0.000000541 -0.000000964 0.000001064 9 6 -0.000001689 -0.000001965 -0.000001882 10 1 -0.000000938 -0.000000686 0.000001370 11 1 0.000000036 -0.000001019 0.000000161 12 6 0.000005572 -0.000000757 -0.000002849 13 6 -0.000001689 -0.000001965 0.000001882 14 1 0.000000541 -0.000000964 -0.000001064 15 1 -0.000000938 -0.000000686 -0.000001370 16 1 0.000000036 -0.000001019 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005572 RMS 0.000001927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006733 RMS 0.000001258 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 --- -0.03369 0.00197 0.00563 0.00639 0.00776 Eigenvalues --- 0.01242 0.01467 0.01678 0.02302 0.02461 Eigenvalues --- 0.02575 0.02813 0.02825 0.02915 0.03104 Eigenvalues --- 0.04173 0.04584 0.05257 0.05288 0.05354 Eigenvalues --- 0.05873 0.06028 0.06620 0.06817 0.09798 Eigenvalues --- 0.12320 0.12375 0.17526 0.32736 0.33745 Eigenvalues --- 0.37599 0.37683 0.38508 0.38566 0.38734 Eigenvalues --- 0.38803 0.38819 0.38867 0.40231 0.42246 Eigenvalues --- 0.46033 0.54283 Eigenvectors required to have negative eigenvalues: R13 R3 R14 D3 D22 1 0.52996 -0.49273 0.18538 -0.15331 0.15331 D35 D55 D16 D27 D28 1 0.15084 -0.15084 0.11433 -0.11433 -0.11400 RFO step: Lambda0=6.326616314D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.58D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R2 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R3 4.17024 0.00000 0.00000 -0.00003 -0.00003 4.17020 R4 2.63283 -0.00001 0.00000 -0.00001 -0.00001 2.63282 R5 4.20660 0.00000 0.00000 -0.00010 -0.00010 4.20649 R6 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R7 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R8 2.63283 -0.00001 0.00000 -0.00001 -0.00001 2.63282 R9 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R10 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63282 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R12 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R13 4.17024 0.00000 0.00000 -0.00001 -0.00001 4.17023 R14 4.20660 0.00000 0.00000 -0.00005 -0.00005 4.20654 R15 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63282 R16 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R17 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R18 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 A1 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A2 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77943 A3 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A4 1.57965 0.00000 0.00000 -0.00002 -0.00002 1.57963 A5 2.07588 0.00000 0.00000 0.00001 0.00001 2.07588 A6 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A7 1.56194 0.00000 0.00000 0.00002 0.00002 1.56196 A8 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77943 A9 1.57965 0.00000 0.00000 -0.00002 -0.00002 1.57963 A10 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A11 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A12 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A13 2.07588 0.00000 0.00000 0.00001 0.00001 2.07588 A14 1.56194 0.00000 0.00000 0.00002 0.00002 1.56196 A15 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04460 A16 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A17 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A18 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A19 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A20 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A21 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A22 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57964 A23 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A24 1.56195 0.00000 0.00000 0.00001 0.00001 1.56195 A25 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A26 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04460 A27 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A28 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A29 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57964 A30 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A31 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A32 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A33 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A34 1.56195 0.00000 0.00000 0.00001 0.00001 1.56195 D1 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.84580 0.00000 0.00000 0.00001 0.00001 -1.84580 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D6 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D7 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.09412 0.00000 0.00000 0.00000 0.00000 -2.09412 D10 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D11 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.08348 0.00000 0.00000 0.00003 0.00003 -3.08345 D14 -0.31774 0.00000 0.00000 0.00002 0.00002 -0.31772 D15 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59399 D16 -2.92344 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D17 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D18 1.64536 0.00000 0.00000 -0.00001 -0.00001 1.64536 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -1.80445 0.00000 0.00000 0.00003 0.00003 -1.80442 D22 1.84580 0.00000 0.00000 -0.00001 -0.00001 1.84580 D23 -1.64536 0.00000 0.00000 0.00001 0.00001 -1.64536 D24 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D25 0.31774 0.00000 0.00000 -0.00002 -0.00002 0.31772 D26 3.08348 0.00000 0.00000 -0.00003 -0.00003 3.08345 D27 2.92344 0.00000 0.00000 0.00002 0.00002 2.92347 D28 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59399 D29 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59399 D30 -3.08345 0.00000 0.00000 0.00001 0.00001 -3.08344 D31 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12037 D32 -2.92344 0.00000 0.00000 -0.00002 -0.00002 -2.92346 D33 -0.31770 0.00000 0.00000 0.00000 0.00000 -0.31770 D34 1.64537 0.00000 0.00000 -0.00001 -0.00001 1.64536 D35 -1.84580 0.00000 0.00000 0.00001 0.00001 -1.84580 D36 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80441 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D40 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D41 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.00929 0.00000 0.00000 0.00000 0.00000 2.00930 D44 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D45 -2.00929 0.00000 0.00000 0.00000 0.00000 -2.00930 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.12038 0.00000 0.00000 0.00000 0.00000 1.12037 D49 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59399 D50 3.08345 0.00000 0.00000 -0.00001 -0.00001 3.08344 D51 -1.64537 0.00000 0.00000 0.00001 0.00001 -1.64536 D52 2.92344 0.00000 0.00000 0.00002 0.00002 2.92346 D53 0.31770 0.00000 0.00000 0.00000 0.00000 0.31770 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 1.84580 0.00000 0.00000 -0.00001 -0.00001 1.84580 D56 -1.80442 0.00000 0.00000 0.00001 0.00001 -1.80441 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000060 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-3.716742D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2068 -DE/DX = 0.0 ! ! R4 R(1,12) 1.3932 -DE/DX = 0.0 ! ! R5 R(3,6) 2.226 -DE/DX = 0.0 ! ! R6 R(4,5) 1.087 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0868 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3932 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0911 -DE/DX = 0.0 ! ! R10 R(7,9) 1.3932 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R12 R(9,11) 1.087 -DE/DX = 0.0 ! ! R13 R(9,13) 2.2068 -DE/DX = 0.0 ! ! R14 R(10,15) 2.226 -DE/DX = 0.0 ! ! R15 R(12,13) 1.3932 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0911 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R18 R(13,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4264 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.9549 -DE/DX = 0.0 ! ! A3 A(2,1,12) 119.7248 -DE/DX = 0.0 ! ! A4 A(3,1,4) 90.5072 -DE/DX = 0.0 ! ! A5 A(3,1,12) 118.9389 -DE/DX = 0.0 ! ! A6 A(4,1,12) 103.4946 -DE/DX = 0.0 ! ! A7 A(1,3,6) 89.4928 -DE/DX = 0.0 ! ! A8 A(1,4,5) 101.9549 -DE/DX = 0.0 ! ! A9 A(1,4,6) 90.5072 -DE/DX = 0.0 ! ! A10 A(1,4,7) 103.4946 -DE/DX = 0.0 ! ! A11 A(5,4,6) 114.4264 -DE/DX = 0.0 ! ! A12 A(5,4,7) 119.7248 -DE/DX = 0.0 ! ! A13 A(6,4,7) 118.9389 -DE/DX = 0.0 ! ! A14 A(3,6,4) 89.4928 -DE/DX = 0.0 ! ! A15 A(4,7,8) 117.1475 -DE/DX = 0.0 ! ! A16 A(4,7,9) 122.2692 -DE/DX = 0.0 ! ! A17 A(8,7,9) 117.1466 -DE/DX = 0.0 ! ! A18 A(7,9,10) 118.9397 -DE/DX = 0.0 ! ! A19 A(7,9,11) 119.7248 -DE/DX = 0.0 ! ! A20 A(7,9,13) 103.4946 -DE/DX = 0.0 ! ! A21 A(10,9,11) 114.4264 -DE/DX = 0.0 ! ! A22 A(10,9,13) 90.5071 -DE/DX = 0.0 ! ! A23 A(11,9,13) 101.9533 -DE/DX = 0.0 ! ! A24 A(9,10,15) 89.4929 -DE/DX = 0.0 ! ! A25 A(1,12,13) 122.2692 -DE/DX = 0.0 ! ! A26 A(1,12,14) 117.1475 -DE/DX = 0.0 ! ! A27 A(13,12,14) 117.1466 -DE/DX = 0.0 ! ! A28 A(9,13,12) 103.4946 -DE/DX = 0.0 ! ! A29 A(9,13,15) 90.5071 -DE/DX = 0.0 ! ! A30 A(9,13,16) 101.9533 -DE/DX = 0.0 ! ! A31 A(12,13,15) 118.9397 -DE/DX = 0.0 ! ! A32 A(12,13,16) 119.7248 -DE/DX = 0.0 ! ! A33 A(15,13,16) 114.4264 -DE/DX = 0.0 ! ! A34 A(10,15,13) 89.4929 -DE/DX = 0.0 ! ! D1 D(2,1,3,6) 103.3874 -DE/DX = 0.0 ! ! D2 D(4,1,3,6) 0.0 -DE/DX = 0.0 ! ! D3 D(12,1,3,6) -105.7567 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -115.1242 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 124.8918 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 115.1242 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D9 D(3,1,4,7) -119.984 -DE/DX = 0.0 ! ! D10 D(12,1,4,5) -124.8918 -DE/DX = 0.0 ! ! D11 D(12,1,4,6) 119.984 -DE/DX = 0.0 ! ! D12 D(12,1,4,7) 0.0 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) -176.6703 -DE/DX = 0.0 ! ! D14 D(2,1,12,14) -18.205 -DE/DX = 0.0 ! ! D15 D(3,1,12,13) 34.0337 -DE/DX = 0.0 ! ! D16 D(3,1,12,14) -167.501 -DE/DX = 0.0 ! ! D17 D(4,1,12,13) -64.193 -DE/DX = 0.0 ! ! D18 D(4,1,12,14) 94.2723 -DE/DX = 0.0 ! ! D19 D(1,3,6,4) 0.0 -DE/DX = 0.0 ! ! D20 D(1,4,6,3) 0.0 -DE/DX = 0.0 ! ! D21 D(5,4,6,3) -103.3874 -DE/DX = 0.0 ! ! D22 D(7,4,6,3) 105.7567 -DE/DX = 0.0 ! ! D23 D(1,4,7,8) -94.2723 -DE/DX = 0.0 ! ! D24 D(1,4,7,9) 64.193 -DE/DX = 0.0 ! ! D25 D(5,4,7,8) 18.205 -DE/DX = 0.0 ! ! D26 D(5,4,7,9) 176.6703 -DE/DX = 0.0 ! ! D27 D(6,4,7,8) 167.501 -DE/DX = 0.0 ! ! D28 D(6,4,7,9) -34.0337 -DE/DX = 0.0 ! ! D29 D(4,7,9,10) 34.0339 -DE/DX = 0.0 ! ! D30 D(4,7,9,11) -176.6684 -DE/DX = 0.0 ! ! D31 D(4,7,9,13) -64.193 -DE/DX = 0.0 ! ! D32 D(8,7,9,10) -167.5007 -DE/DX = 0.0 ! ! D33 D(8,7,9,11) -18.203 -DE/DX = 0.0 ! ! D34 D(8,7,9,13) 94.2725 -DE/DX = 0.0 ! ! D35 D(7,9,10,15) -105.7568 -DE/DX = 0.0 ! ! D36 D(11,9,10,15) 103.3857 -DE/DX = 0.0 ! ! D37 D(13,9,10,15) 0.0 -DE/DX = 0.0 ! ! D38 D(7,9,13,12) 0.0 -DE/DX = 0.0 ! ! D39 D(7,9,13,15) 119.9848 -DE/DX = 0.0 ! ! D40 D(7,9,13,16) -124.8911 -DE/DX = 0.0 ! ! D41 D(10,9,13,12) -119.9848 -DE/DX = 0.0 ! ! D42 D(10,9,13,15) 0.0 -DE/DX = 0.0 ! ! D43 D(10,9,13,16) 115.1241 -DE/DX = 0.0 ! ! D44 D(11,9,13,12) 124.8911 -DE/DX = 0.0 ! ! D45 D(11,9,13,15) -115.1241 -DE/DX = 0.0 ! ! D46 D(11,9,13,16) 0.0 -DE/DX = 0.0 ! ! D47 D(9,10,15,13) 0.0 -DE/DX = 0.0 ! ! D48 D(1,12,13,9) 64.193 -DE/DX = 0.0 ! ! D49 D(1,12,13,15) -34.0339 -DE/DX = 0.0 ! ! D50 D(1,12,13,16) 176.6684 -DE/DX = 0.0 ! ! D51 D(14,12,13,9) -94.2725 -DE/DX = 0.0 ! ! D52 D(14,12,13,15) 167.5007 -DE/DX = 0.0 ! ! D53 D(14,12,13,16) 18.203 -DE/DX = 0.0 ! ! D54 D(9,13,15,10) 0.0 -DE/DX = 0.0 ! ! D55 D(12,13,15,10) 105.7568 -DE/DX = 0.0 ! ! D56 D(16,13,15,10) -103.3857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176717 -1.220117 1.103397 2 1 0 -0.344475 -2.147042 1.328555 3 1 0 1.260567 -1.300167 1.113018 4 6 0 0.176717 -1.220117 -1.103397 5 1 0 -0.344475 -2.147042 -1.328555 6 1 0 1.260567 -1.300167 -1.113018 7 6 0 -0.412070 0.000019 -1.428513 8 1 0 -1.487136 0.000030 -1.615024 9 6 0 0.176723 1.220147 -1.103398 10 1 0 1.260572 1.300203 -1.113017 11 1 0 -0.344476 2.147074 -1.328528 12 6 0 -0.412070 0.000019 1.428513 13 6 0 0.176723 1.220147 1.103398 14 1 0 -1.487136 0.000030 1.615024 15 1 0 1.260572 1.300203 1.113017 16 1 0 -0.344476 2.147074 1.328528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086981 0.000000 3 H 1.086845 1.827516 0.000000 4 C 2.206794 2.654284 2.468529 0.000000 5 H 2.654284 2.657111 3.042144 1.086981 0.000000 6 H 2.468529 3.042144 2.226036 1.086845 1.827516 7 C 2.871580 3.495120 3.308712 1.393234 2.150449 8 H 3.412767 3.818409 4.084433 2.125776 2.449011 9 C 3.290111 4.186168 3.526925 2.440264 3.414718 10 H 3.526932 4.518955 3.423033 2.743511 3.808692 11 H 4.186153 5.049705 4.518936 3.414719 4.294116 12 C 1.393234 2.150449 2.141900 2.871580 3.495120 13 C 2.440264 3.414718 2.743500 3.290111 4.186168 14 H 2.125776 2.449011 3.080973 3.412767 3.818409 15 H 2.743511 3.808692 2.600370 3.526932 4.518955 16 H 3.414719 4.294116 3.808685 4.186153 5.049705 6 7 8 9 10 6 H 0.000000 7 C 2.141900 0.000000 8 H 3.080973 1.091124 0.000000 9 C 2.743500 1.393230 2.125763 0.000000 10 H 2.600370 2.141904 3.080967 1.086844 0.000000 11 H 3.808685 2.150445 2.448989 1.086981 1.827516 12 C 3.308712 2.857025 3.227829 2.871578 3.308714 13 C 3.526925 2.871578 3.412759 2.206796 2.468529 14 H 4.084433 3.227829 3.230047 3.412759 4.084428 15 H 3.423033 3.308714 4.084428 2.468529 2.226034 16 H 4.518936 3.495095 3.818372 2.654262 3.042123 11 12 13 14 15 11 H 0.000000 12 C 3.495095 0.000000 13 C 2.654262 1.393230 0.000000 14 H 3.818372 1.091124 2.125763 0.000000 15 H 3.042123 2.141904 1.086844 3.080967 0.000000 16 H 2.657056 2.150445 1.086981 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 -0.177013 1.220134 1.103397 2 1 0 0.344177 2.147060 1.328555 3 1 0 -1.260863 1.300180 1.113018 4 6 0 -0.177013 1.220134 -1.103397 5 1 0 0.344177 2.147060 -1.328555 6 1 0 -1.260863 1.300180 -1.113018 7 6 0 0.411778 -0.000001 -1.428513 8 1 0 1.486843 -0.000010 -1.615024 9 6 0 -0.177013 -1.220130 -1.103398 10 1 0 -1.260862 -1.300190 -1.113017 11 1 0 0.344189 -2.147056 -1.328528 12 6 0 0.411778 -0.000001 1.428513 13 6 0 -0.177013 -1.220130 1.103398 14 1 0 1.486843 -0.000010 1.615024 15 1 0 -1.260862 -1.300190 1.113017 16 1 0 0.344189 -2.147056 1.328528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422158 3.5667487 2.2801912 ********************************************************************** 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 -- 0.55114 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 1.21504 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 5.092596 0.364836 0.370465 0.107706 -0.007180 -0.013105 2 H 0.364836 0.567531 -0.041539 -0.007180 -0.001470 0.000861 3 H 0.370465 -0.041539 0.575628 -0.013105 0.000861 -0.003858 4 C 0.107706 -0.007180 -0.013105 5.092596 0.364836 0.370465 5 H -0.007180 -0.001470 0.000861 0.364836 0.567531 -0.041539 6 H -0.013105 0.000861 -0.003858 0.370465 -0.041539 0.575628 7 C -0.023304 0.000374 -0.001341 0.566541 -0.025870 -0.035404 8 H 0.000339 0.000054 -0.000051 -0.054236 -0.007038 0.005751 9 C -0.021187 0.000207 0.001182 -0.042818 0.005211 -0.008937 10 H 0.001182 -0.000008 -0.000173 -0.008937 -0.000054 0.005001 11 H 0.000207 -0.000002 -0.000008 0.005211 -0.000208 -0.000054 12 C 0.566541 -0.025870 -0.035404 -0.023304 0.000374 -0.001341 13 C -0.042818 0.005211 -0.008937 -0.021187 0.000207 0.001182 14 H -0.054236 -0.007038 0.005751 0.000339 0.000054 -0.000051 15 H -0.008937 -0.000054 0.005001 0.001182 -0.000008 -0.000173 16 H 0.005211 -0.000208 -0.000054 0.000207 -0.000002 -0.000008 7 8 9 10 11 12 1 C -0.023304 0.000339 -0.021187 0.001182 0.000207 0.566541 2 H 0.000374 0.000054 0.000207 -0.000008 -0.000002 -0.025870 3 H -0.001341 -0.000051 0.001182 -0.000173 -0.000008 -0.035404 4 C 0.566541 -0.054236 -0.042818 -0.008937 0.005211 -0.023304 5 H -0.025870 -0.007038 0.005211 -0.000054 -0.000208 0.000374 6 H -0.035404 0.005751 -0.008937 0.005001 -0.000054 -0.001341 7 C 4.723764 0.377110 0.566545 -0.035404 -0.025870 -0.041553 8 H 0.377110 0.617633 -0.054237 0.005751 -0.007038 -0.001128 9 C 0.566545 -0.054237 5.092598 0.370465 0.364836 -0.023304 10 H -0.035404 0.005751 0.370465 0.575627 -0.041539 -0.001341 11 H -0.025870 -0.007038 0.364836 -0.041539 0.567531 0.000374 12 C -0.041553 -0.001128 -0.023304 -0.001341 0.000374 4.723764 13 C -0.023304 0.000339 0.107701 -0.013105 -0.007180 0.566545 14 H -0.001128 -0.000315 0.000339 -0.000051 0.000054 0.377110 15 H -0.001341 -0.000051 -0.013105 -0.003858 0.000861 -0.035404 16 H 0.000374 0.000054 -0.007180 0.000861 -0.001470 -0.025870 13 14 15 16 1 C -0.042818 -0.054236 -0.008937 0.005211 2 H 0.005211 -0.007038 -0.000054 -0.000208 3 H -0.008937 0.005751 0.005001 -0.000054 4 C -0.021187 0.000339 0.001182 0.000207 5 H 0.000207 0.000054 -0.000008 -0.000002 6 H 0.001182 -0.000051 -0.000173 -0.000008 7 C -0.023304 -0.001128 -0.001341 0.000374 8 H 0.000339 -0.000315 -0.000051 0.000054 9 C 0.107701 0.000339 -0.013105 -0.007180 10 H -0.013105 -0.000051 -0.003858 0.000861 11 H -0.007180 0.000054 0.000861 -0.001470 12 C 0.566545 0.377110 -0.035404 -0.025870 13 C 5.092598 -0.054237 0.370465 0.364836 14 H -0.054237 0.617633 0.005751 -0.007038 15 H 0.370465 0.005751 0.575627 -0.041539 16 H 0.364836 -0.007038 -0.041539 0.567531 Mulliken charges: 1 1 C -0.338315 2 H 0.144295 3 H 0.145582 4 C -0.338315 5 H 0.144295 6 H 0.145582 7 C -0.020190 8 H 0.117064 9 C -0.338315 10 H 0.145583 11 H 0.144295 12 C -0.020190 13 C -0.338315 14 H 0.117064 15 H 0.145583 16 H 0.144295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 4 C -0.048437 7 C 0.096874 9 C -0.048437 12 C 0.096874 13 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= -94.8291 YYYY= -319.1210 ZZZZ= -436.1739 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0001 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= 2.251421110622D+02 E-N=-9.924316215442D+02 KE= 2.321693703149D+02 Symmetry A' KE= 1.160491773940D+02 Symmetry A" KE= 1.161201929209D+02 1|1| IMPERIAL COLLEGE-CHWS-122|FTS|RB3LYP|6-31G(d)|C6H10|DA1111|20-Mar -2014|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty||Title Card Required||0,1|C,0.1767168171,-1.2201170321,1.1033972255 |H,-0.344475159,-2.1470418086,1.3285554735|H,1.2605672765,-1.300166628 ,1.1130179536|C,0.1767168171,-1.2201170321,-1.1033972255|H,-0.34447515 9,-2.1470418086,-1.3285554735|H,1.2605672765,-1.300166628,-1.113017953 6|C,-0.4120702962,0.0000186197,-1.4285126373|H,-1.4871355425,0.0000302 565,-1.6150235015|C,0.1767230881,1.2201467215,-1.103398005|H,1.2605724 109,1.3002034727,-1.1130171789|H,-0.3444762079,2.1470741822,-1.3285280 851|C,-0.4120702962,0.0000186197,1.4285126373|C,0.1767230881,1.2201467 215,1.103398005|H,-1.4871355425,0.0000302565,1.6150235015|H,1.26057241 09,1.3002034727,1.1130171789|H,-0.3444762079,2.1470741822,1.3285280851 ||Version=EM64W-G09RevD.01|State=1-A'|HF=-234.5430931|RMSD=5.094e-009| RMSF=1.927e-006|Dipole=0.024109,0.0000086,0.|Quadrupole=1.692501,1.724 1301,-3.4166311,-0.0000157,0.,0.|PG=CS [X(C6H10)]||@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 4 minutes 5.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 15:04:01 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: "E:\Physical\Part 1 - Cope Rearrangement\BOATTSreoptberny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1767168171,-1.2201170321,1.1033972255 H,0,-0.344475159,-2.1470418086,1.3285554735 H,0,1.2605672765,-1.300166628,1.1130179536 C,0,0.1767168171,-1.2201170321,-1.1033972255 H,0,-0.344475159,-2.1470418086,-1.3285554735 H,0,1.2605672765,-1.300166628,-1.1130179536 C,0,-0.4120702962,0.0000186197,-1.4285126373 H,0,-1.4871355425,0.0000302565,-1.6150235015 C,0,0.1767230881,1.2201467215,-1.103398005 H,0,1.2605724109,1.3002034727,-1.1130171789 H,0,-0.3444762079,2.1470741822,-1.3285280851 C,0,-0.4120702962,0.0000186197,1.4285126373 C,0,0.1767230881,1.2201467215,1.103398005 H,0,-1.4871355425,0.0000302565,1.6150235015 H,0,1.2605724109,1.3002034727,1.1130171789 H,0,-0.3444762079,2.1470741822,1.3285280851 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0868 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2068 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(3,6) 2.226 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.087 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0868 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.3932 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0911 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.087 calculate D2E/DX2 analytically ! ! R13 R(9,13) 2.2068 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.226 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.3932 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0911 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0868 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.4264 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 101.9549 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 119.7248 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 90.5072 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 118.9389 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 103.4946 calculate D2E/DX2 analytically ! ! A7 A(1,3,6) 89.4928 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 101.9549 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 90.5072 calculate D2E/DX2 analytically ! ! A10 A(1,4,7) 103.4946 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 114.4264 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 119.7248 calculate D2E/DX2 analytically ! ! A13 A(6,4,7) 118.9389 calculate D2E/DX2 analytically ! ! A14 A(3,6,4) 89.4928 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 117.1475 calculate D2E/DX2 analytically ! ! A16 A(4,7,9) 122.2692 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 117.1466 calculate D2E/DX2 analytically ! ! A18 A(7,9,10) 118.9397 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 119.7248 calculate D2E/DX2 analytically ! ! A20 A(7,9,13) 103.4946 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 114.4264 calculate D2E/DX2 analytically ! ! A22 A(10,9,13) 90.5071 calculate D2E/DX2 analytically ! ! A23 A(11,9,13) 101.9533 calculate D2E/DX2 analytically ! ! A24 A(9,10,15) 89.4929 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 122.2692 calculate D2E/DX2 analytically ! ! A26 A(1,12,14) 117.1475 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 117.1466 calculate D2E/DX2 analytically ! ! A28 A(9,13,12) 103.4946 calculate D2E/DX2 analytically ! ! A29 A(9,13,15) 90.5071 calculate D2E/DX2 analytically ! ! A30 A(9,13,16) 101.9533 calculate D2E/DX2 analytically ! ! A31 A(12,13,15) 118.9397 calculate D2E/DX2 analytically ! ! A32 A(12,13,16) 119.7248 calculate D2E/DX2 analytically ! ! A33 A(15,13,16) 114.4264 calculate D2E/DX2 analytically ! ! A34 A(10,15,13) 89.4929 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,6) 103.3874 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,6) -105.7567 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -115.1242 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 124.8918 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 115.1242 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,7) -119.984 calculate D2E/DX2 analytically ! ! D10 D(12,1,4,5) -124.8918 calculate D2E/DX2 analytically ! ! D11 D(12,1,4,6) 119.984 calculate D2E/DX2 analytically ! ! D12 D(12,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,13) -176.6703 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,14) -18.205 calculate D2E/DX2 analytically ! ! D15 D(3,1,12,13) 34.0337 calculate D2E/DX2 analytically ! ! D16 D(3,1,12,14) -167.501 calculate D2E/DX2 analytically ! ! D17 D(4,1,12,13) -64.193 calculate D2E/DX2 analytically ! ! D18 D(4,1,12,14) 94.2723 calculate D2E/DX2 analytically ! ! D19 D(1,3,6,4) 0.0 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,3) 0.0 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,3) -103.3874 calculate D2E/DX2 analytically ! ! D22 D(7,4,6,3) 105.7567 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,8) -94.2723 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,9) 64.193 calculate D2E/DX2 analytically ! ! D25 D(5,4,7,8) 18.205 calculate D2E/DX2 analytically ! ! D26 D(5,4,7,9) 176.6703 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,8) 167.501 calculate D2E/DX2 analytically ! ! D28 D(6,4,7,9) -34.0337 calculate D2E/DX2 analytically ! ! D29 D(4,7,9,10) 34.0339 calculate D2E/DX2 analytically ! ! D30 D(4,7,9,11) -176.6684 calculate D2E/DX2 analytically ! ! D31 D(4,7,9,13) -64.193 calculate D2E/DX2 analytically ! ! D32 D(8,7,9,10) -167.5007 calculate D2E/DX2 analytically ! ! D33 D(8,7,9,11) -18.203 calculate D2E/DX2 analytically ! ! D34 D(8,7,9,13) 94.2725 calculate D2E/DX2 analytically ! ! D35 D(7,9,10,15) -105.7568 calculate D2E/DX2 analytically ! ! D36 D(11,9,10,15) 103.3857 calculate D2E/DX2 analytically ! ! D37 D(13,9,10,15) 0.0 calculate D2E/DX2 analytically ! ! D38 D(7,9,13,12) 0.0 calculate D2E/DX2 analytically ! ! D39 D(7,9,13,15) 119.9848 calculate D2E/DX2 analytically ! ! D40 D(7,9,13,16) -124.8911 calculate D2E/DX2 analytically ! ! D41 D(10,9,13,12) -119.9848 calculate D2E/DX2 analytically ! ! D42 D(10,9,13,15) 0.0 calculate D2E/DX2 analytically ! ! D43 D(10,9,13,16) 115.1241 calculate D2E/DX2 analytically ! ! D44 D(11,9,13,12) 124.8911 calculate D2E/DX2 analytically ! ! D45 D(11,9,13,15) -115.1241 calculate D2E/DX2 analytically ! ! D46 D(11,9,13,16) 0.0 calculate D2E/DX2 analytically ! ! D47 D(9,10,15,13) 0.0 calculate D2E/DX2 analytically ! ! D48 D(1,12,13,9) 64.193 calculate D2E/DX2 analytically ! ! D49 D(1,12,13,15) -34.0339 calculate D2E/DX2 analytically ! ! D50 D(1,12,13,16) 176.6684 calculate D2E/DX2 analytically ! ! D51 D(14,12,13,9) -94.2725 calculate D2E/DX2 analytically ! ! D52 D(14,12,13,15) 167.5007 calculate D2E/DX2 analytically ! ! D53 D(14,12,13,16) 18.203 calculate D2E/DX2 analytically ! ! D54 D(9,13,15,10) 0.0 calculate D2E/DX2 analytically ! ! D55 D(12,13,15,10) 105.7568 calculate D2E/DX2 analytically ! ! D56 D(16,13,15,10) -103.3857 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 0.176717 -1.220117 1.103397 2 1 0 -0.344475 -2.147042 1.328555 3 1 0 1.260567 -1.300167 1.113018 4 6 0 0.176717 -1.220117 -1.103397 5 1 0 -0.344475 -2.147042 -1.328555 6 1 0 1.260567 -1.300167 -1.113018 7 6 0 -0.412070 0.000019 -1.428513 8 1 0 -1.487136 0.000030 -1.615024 9 6 0 0.176723 1.220147 -1.103398 10 1 0 1.260572 1.300203 -1.113017 11 1 0 -0.344476 2.147074 -1.328528 12 6 0 -0.412070 0.000019 1.428513 13 6 0 0.176723 1.220147 1.103398 14 1 0 -1.487136 0.000030 1.615024 15 1 0 1.260572 1.300203 1.113017 16 1 0 -0.344476 2.147074 1.328528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086981 0.000000 3 H 1.086845 1.827516 0.000000 4 C 2.206794 2.654284 2.468529 0.000000 5 H 2.654284 2.657111 3.042144 1.086981 0.000000 6 H 2.468529 3.042144 2.226036 1.086845 1.827516 7 C 2.871580 3.495120 3.308712 1.393234 2.150449 8 H 3.412767 3.818409 4.084433 2.125776 2.449011 9 C 3.290111 4.186168 3.526925 2.440264 3.414718 10 H 3.526932 4.518955 3.423033 2.743511 3.808692 11 H 4.186153 5.049705 4.518936 3.414719 4.294116 12 C 1.393234 2.150449 2.141900 2.871580 3.495120 13 C 2.440264 3.414718 2.743500 3.290111 4.186168 14 H 2.125776 2.449011 3.080973 3.412767 3.818409 15 H 2.743511 3.808692 2.600370 3.526932 4.518955 16 H 3.414719 4.294116 3.808685 4.186153 5.049705 6 7 8 9 10 6 H 0.000000 7 C 2.141900 0.000000 8 H 3.080973 1.091124 0.000000 9 C 2.743500 1.393230 2.125763 0.000000 10 H 2.600370 2.141904 3.080967 1.086844 0.000000 11 H 3.808685 2.150445 2.448989 1.086981 1.827516 12 C 3.308712 2.857025 3.227829 2.871578 3.308714 13 C 3.526925 2.871578 3.412759 2.206796 2.468529 14 H 4.084433 3.227829 3.230047 3.412759 4.084428 15 H 3.423033 3.308714 4.084428 2.468529 2.226034 16 H 4.518936 3.495095 3.818372 2.654262 3.042123 11 12 13 14 15 11 H 0.000000 12 C 3.495095 0.000000 13 C 2.654262 1.393230 0.000000 14 H 3.818372 1.091124 2.125763 0.000000 15 H 3.042123 2.141904 1.086844 3.080967 0.000000 16 H 2.657056 2.150445 1.086981 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 -0.177013 1.220134 1.103397 2 1 0 0.344177 2.147060 1.328555 3 1 0 -1.260863 1.300180 1.113018 4 6 0 -0.177013 1.220134 -1.103397 5 1 0 0.344177 2.147060 -1.328555 6 1 0 -1.260863 1.300180 -1.113018 7 6 0 0.411778 -0.000001 -1.428513 8 1 0 1.486843 -0.000010 -1.615024 9 6 0 -0.177013 -1.220130 -1.103398 10 1 0 -1.260862 -1.300190 -1.113017 11 1 0 0.344189 -2.147056 -1.328528 12 6 0 0.411778 -0.000001 1.428513 13 6 0 -0.177013 -1.220130 1.103398 14 1 0 1.486843 -0.000010 1.615024 15 1 0 -1.260862 -1.300190 1.113017 16 1 0 0.344189 -2.147056 1.328528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422158 3.5667487 2.2801912 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 225.1421110622 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: "E:\Physical\Part 1 - Cope Rearrangement\BOATTSreoptberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093073 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.81D+01 1.20D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 7.80D-01 1.54D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 5.02D-03 1.16D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.12D-05 5.74D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.20D-08 1.69D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.21D-11 6.05D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 9.97D-15 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 166 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 -- 0.55114 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 1.21504 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 5.092596 0.364836 0.370465 0.107706 -0.007180 -0.013105 2 H 0.364836 0.567531 -0.041539 -0.007180 -0.001470 0.000861 3 H 0.370465 -0.041539 0.575628 -0.013105 0.000861 -0.003858 4 C 0.107706 -0.007180 -0.013105 5.092596 0.364836 0.370465 5 H -0.007180 -0.001470 0.000861 0.364836 0.567531 -0.041539 6 H -0.013105 0.000861 -0.003858 0.370465 -0.041539 0.575628 7 C -0.023304 0.000374 -0.001341 0.566541 -0.025870 -0.035404 8 H 0.000339 0.000054 -0.000051 -0.054236 -0.007038 0.005751 9 C -0.021187 0.000207 0.001182 -0.042818 0.005211 -0.008937 10 H 0.001182 -0.000008 -0.000173 -0.008937 -0.000054 0.005001 11 H 0.000207 -0.000002 -0.000008 0.005211 -0.000208 -0.000054 12 C 0.566541 -0.025870 -0.035404 -0.023304 0.000374 -0.001341 13 C -0.042818 0.005211 -0.008937 -0.021187 0.000207 0.001182 14 H -0.054236 -0.007038 0.005751 0.000339 0.000054 -0.000051 15 H -0.008937 -0.000054 0.005001 0.001182 -0.000008 -0.000173 16 H 0.005211 -0.000208 -0.000054 0.000207 -0.000002 -0.000008 7 8 9 10 11 12 1 C -0.023304 0.000339 -0.021187 0.001182 0.000207 0.566541 2 H 0.000374 0.000054 0.000207 -0.000008 -0.000002 -0.025870 3 H -0.001341 -0.000051 0.001182 -0.000173 -0.000008 -0.035404 4 C 0.566541 -0.054236 -0.042818 -0.008937 0.005211 -0.023304 5 H -0.025870 -0.007038 0.005211 -0.000054 -0.000208 0.000374 6 H -0.035404 0.005751 -0.008937 0.005001 -0.000054 -0.001341 7 C 4.723764 0.377110 0.566545 -0.035404 -0.025870 -0.041553 8 H 0.377110 0.617633 -0.054237 0.005751 -0.007038 -0.001128 9 C 0.566545 -0.054237 5.092598 0.370465 0.364836 -0.023304 10 H -0.035404 0.005751 0.370465 0.575627 -0.041539 -0.001341 11 H -0.025870 -0.007038 0.364836 -0.041539 0.567531 0.000374 12 C -0.041553 -0.001128 -0.023304 -0.001341 0.000374 4.723764 13 C -0.023304 0.000339 0.107701 -0.013105 -0.007180 0.566545 14 H -0.001128 -0.000315 0.000339 -0.000051 0.000054 0.377110 15 H -0.001341 -0.000051 -0.013105 -0.003858 0.000861 -0.035404 16 H 0.000374 0.000054 -0.007180 0.000861 -0.001470 -0.025870 13 14 15 16 1 C -0.042818 -0.054236 -0.008937 0.005211 2 H 0.005211 -0.007038 -0.000054 -0.000208 3 H -0.008937 0.005751 0.005001 -0.000054 4 C -0.021187 0.000339 0.001182 0.000207 5 H 0.000207 0.000054 -0.000008 -0.000002 6 H 0.001182 -0.000051 -0.000173 -0.000008 7 C -0.023304 -0.001128 -0.001341 0.000374 8 H 0.000339 -0.000315 -0.000051 0.000054 9 C 0.107701 0.000339 -0.013105 -0.007180 10 H -0.013105 -0.000051 -0.003858 0.000861 11 H -0.007180 0.000054 0.000861 -0.001470 12 C 0.566545 0.377110 -0.035404 -0.025870 13 C 5.092598 -0.054237 0.370465 0.364836 14 H -0.054237 0.617633 0.005751 -0.007038 15 H 0.370465 0.005751 0.575627 -0.041539 16 H 0.364836 -0.007038 -0.041539 0.567531 Mulliken charges: 1 1 C -0.338315 2 H 0.144295 3 H 0.145582 4 C -0.338315 5 H 0.144295 6 H 0.145582 7 C -0.020190 8 H 0.117064 9 C -0.338315 10 H 0.145583 11 H 0.144295 12 C -0.020190 13 C -0.338315 14 H 0.117064 15 H 0.145583 16 H 0.144295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 4 C -0.048437 7 C 0.096875 9 C -0.048437 12 C 0.096875 13 C -0.048437 APT charges: 1 1 C 0.081439 2 H -0.008572 3 H -0.013915 4 C 0.081439 5 H -0.008572 6 H -0.013915 7 C -0.122057 8 H 0.004156 9 C 0.081434 10 H -0.013913 11 H -0.008570 12 C -0.122057 13 C 0.081434 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 0.058951 4 C 0.058951 7 C -0.117902 9 C 0.058950 12 C -0.117902 13 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= -94.8291 YYYY= -319.1210 ZZZZ= -436.1739 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2660 XXZZ= -79.0205 YYZZ= -119.4806 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.251421110622D+02 E-N=-9.924316221929D+02 KE= 2.321693704753D+02 Symmetry A' KE= 1.160491774661D+02 Symmetry A" KE= 1.161201930092D+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 --- -530.2985 -8.8470 -0.0002 0.0006 0.0007 15.5096 Low frequencies --- 17.6814 135.5927 261.6384 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5198104 1.2077713 4.5736146 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 -- -530.2985 135.5366 261.6384 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 1 0.02 0.01 0.20 0.33 -0.04 -0.04 0.01 -0.02 -0.28 3 1 0.02 -0.03 -0.15 0.17 0.22 0.11 0.01 0.02 -0.14 4 6 0.01 -0.03 -0.43 -0.16 -0.04 0.01 0.01 -0.01 0.35 5 1 0.02 0.01 -0.20 -0.33 0.04 -0.04 0.01 -0.02 0.28 6 1 0.02 -0.03 0.15 -0.17 -0.22 0.11 0.01 0.02 0.14 7 6 0.00 0.06 0.00 0.00 0.04 0.00 -0.03 0.00 0.14 8 1 0.00 0.02 0.00 0.00 0.19 0.00 -0.01 0.00 0.20 9 6 -0.01 -0.03 0.43 0.16 -0.04 -0.01 0.01 0.01 0.35 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 6 0.00 0.06 0.00 0.00 -0.04 0.00 -0.03 0.00 -0.14 13 6 -0.01 -0.03 -0.43 -0.16 0.04 -0.01 0.01 0.01 -0.35 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 -- 339.2747 384.8474 401.5864 Red. masses -- 4.4912 2.0933 1.7250 Frc consts -- 0.3046 0.1827 0.1639 IR Inten -- 0.0000 6.2749 2.0069 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 1 -0.04 0.15 0.24 -0.08 0.00 0.02 0.28 -0.04 -0.02 3 1 -0.05 0.16 0.21 -0.09 -0.05 0.25 0.05 0.37 0.08 4 6 0.05 -0.16 0.21 0.09 0.00 0.07 -0.03 -0.09 0.01 5 1 0.04 -0.15 0.24 0.08 0.00 0.02 -0.28 0.04 -0.02 6 1 0.05 -0.16 0.21 0.09 0.05 0.25 -0.05 -0.37 0.08 7 6 0.00 -0.13 0.00 -0.01 0.00 -0.15 0.12 0.00 -0.03 8 1 0.00 -0.17 0.00 -0.08 0.00 -0.53 0.10 0.00 -0.11 9 6 -0.05 -0.16 -0.21 0.09 0.00 0.07 -0.03 0.09 0.01 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 6 0.00 0.13 0.00 0.01 0.00 -0.15 -0.12 0.00 -0.03 13 6 0.05 0.16 -0.21 -0.09 0.00 0.07 0.03 -0.09 0.01 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 -- 403.9208 437.0944 747.3864 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 1 -0.12 0.02 -0.07 0.25 -0.03 -0.01 0.13 -0.02 -0.38 3 1 -0.06 -0.19 0.17 0.04 0.32 0.11 -0.01 0.08 0.22 4 6 -0.05 -0.04 -0.04 0.02 0.09 -0.03 -0.01 -0.03 0.00 5 1 -0.12 0.02 0.07 0.25 -0.03 0.01 0.13 -0.02 0.38 6 1 -0.06 -0.19 -0.17 0.04 0.32 -0.11 -0.01 0.08 -0.22 7 6 0.12 0.00 0.16 -0.08 0.00 0.11 0.00 0.00 -0.13 8 1 0.17 0.00 0.49 -0.05 0.00 0.30 0.06 0.00 0.23 9 6 -0.05 0.04 -0.04 0.02 -0.09 -0.03 -0.01 0.03 0.00 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 6 0.12 0.00 -0.16 -0.08 0.00 -0.11 0.00 0.00 0.13 13 6 -0.05 0.04 0.04 0.02 -0.09 0.03 -0.01 0.03 0.00 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 -- 769.3571 783.0918 831.6075 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5061 0.3998 0.4468 IR Inten -- 39.6583 1.6985 23.3401 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 1 -0.06 -0.01 0.39 -0.19 0.07 0.28 -0.02 -0.06 0.38 3 1 0.02 -0.03 -0.14 0.03 -0.19 -0.30 -0.02 0.05 0.30 4 6 -0.02 -0.03 0.03 0.04 0.01 0.02 -0.02 0.03 0.00 5 1 0.06 0.01 0.39 -0.19 0.07 -0.28 -0.02 -0.06 -0.38 6 1 -0.02 0.03 -0.14 0.03 -0.19 0.30 -0.02 0.05 -0.30 7 6 -0.01 0.00 -0.13 0.00 0.01 0.00 0.00 -0.05 0.00 8 1 0.08 0.00 0.35 0.00 -0.05 0.00 0.00 -0.07 0.00 9 6 -0.02 0.03 0.03 -0.04 0.01 -0.02 0.02 0.03 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 6 0.01 0.00 -0.13 0.00 0.01 0.00 0.00 -0.05 0.00 13 6 0.02 -0.03 0.03 -0.04 0.01 0.02 0.02 0.03 0.00 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 -- 864.8214 960.6314 981.8351 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 1 -0.17 0.08 0.30 0.16 -0.17 0.20 -0.07 -0.02 0.35 3 1 0.04 -0.16 -0.29 -0.01 0.28 -0.22 0.00 -0.02 0.28 4 6 -0.06 -0.02 0.00 0.03 0.01 -0.01 0.01 0.02 0.04 5 1 0.17 -0.08 0.30 -0.16 0.17 0.20 -0.07 -0.02 -0.35 6 1 -0.04 0.16 -0.29 0.01 -0.28 -0.22 0.00 -0.02 -0.28 7 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.08 8 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.06 0.00 0.27 9 6 0.06 -0.02 0.00 -0.03 0.01 0.01 0.01 -0.02 0.04 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 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.08 13 6 -0.06 0.02 0.00 0.03 -0.01 0.01 0.01 -0.02 -0.04 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 -- 989.3443 1012.9899 1020.0875 Red. masses -- 1.0831 1.3884 1.2414 Frc consts -- 0.6246 0.8394 0.7611 IR Inten -- 0.0930 0.2447 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 1 0.16 -0.17 0.16 0.03 -0.15 0.37 -0.03 -0.07 0.33 3 1 -0.01 0.27 -0.24 0.01 -0.01 0.25 -0.01 -0.01 0.36 4 6 -0.03 -0.02 0.01 -0.01 0.04 -0.07 0.00 -0.01 -0.07 5 1 0.16 -0.17 -0.16 -0.03 0.15 0.37 0.03 0.07 0.33 6 1 -0.01 0.27 0.24 -0.01 0.01 0.25 0.01 0.01 0.36 7 6 0.00 0.00 0.00 0.04 0.00 0.05 0.00 -0.01 0.00 8 1 0.00 0.27 0.00 -0.01 0.00 -0.20 0.00 -0.01 0.00 9 6 0.03 -0.02 -0.01 -0.01 -0.04 -0.07 0.00 -0.01 0.07 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 6 0.00 0.00 0.00 -0.04 0.00 0.05 0.00 0.01 0.00 13 6 0.03 -0.02 0.01 0.01 0.04 -0.07 0.00 0.01 0.07 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 -- 1037.3804 1040.7168 1079.9986 Red. masses -- 1.4362 1.4132 1.3462 Frc consts -- 0.9106 0.9018 0.9252 IR Inten -- 0.1738 42.6516 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 1 -0.21 0.25 -0.11 -0.20 0.18 0.13 0.10 -0.16 0.13 3 1 0.00 -0.08 -0.24 0.01 -0.07 -0.20 0.03 0.03 -0.31 4 6 0.02 0.09 -0.01 -0.03 -0.08 -0.01 0.01 -0.08 -0.01 5 1 -0.21 0.25 0.11 0.20 -0.18 0.13 0.10 -0.16 -0.13 6 1 0.00 -0.08 0.24 -0.01 0.07 -0.20 0.03 0.03 0.31 7 6 0.00 0.00 -0.05 0.01 0.00 0.06 -0.05 0.00 -0.03 8 1 0.07 0.00 0.34 -0.09 0.00 -0.45 0.03 0.00 0.42 9 6 0.02 -0.09 -0.01 -0.03 0.08 -0.01 0.01 0.08 -0.01 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 6 0.00 0.00 0.05 -0.01 0.00 0.06 -0.05 0.00 0.03 13 6 0.02 -0.09 0.01 0.03 -0.08 -0.01 0.01 0.08 0.01 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 -- 1081.2527 1284.8180 1286.6902 Red. masses -- 1.3315 1.3792 2.1734 Frc consts -- 0.9171 1.3414 2.1200 IR Inten -- 7.2174 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 1 0.16 -0.18 0.06 0.06 -0.07 0.06 0.02 0.02 -0.12 3 1 0.02 0.09 -0.37 0.04 -0.21 0.18 0.07 -0.43 0.04 4 6 0.00 0.08 0.04 0.05 -0.04 0.01 -0.09 0.04 0.03 5 1 -0.16 0.18 0.06 0.06 -0.07 -0.06 -0.02 -0.02 -0.12 6 1 -0.02 -0.09 -0.37 0.04 -0.21 -0.18 -0.07 0.43 0.04 7 6 0.01 0.00 0.00 0.00 0.09 0.00 0.17 0.00 -0.05 8 1 -0.03 0.00 -0.28 0.00 0.56 0.00 0.18 0.00 -0.06 9 6 0.00 -0.08 0.04 -0.05 -0.04 -0.01 -0.09 -0.04 0.03 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 6 -0.01 0.00 0.00 0.00 0.09 0.00 -0.17 0.00 -0.05 13 6 0.00 0.08 0.04 -0.05 -0.04 0.01 0.09 0.04 0.03 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 -- 1293.9478 1305.2351 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 1 -0.01 0.04 -0.09 -0.05 0.03 0.01 0.27 -0.20 0.06 3 1 0.06 -0.41 0.16 -0.05 0.19 -0.04 -0.03 -0.20 -0.02 4 6 0.09 -0.02 -0.02 0.05 -0.04 -0.02 -0.03 -0.01 0.01 5 1 -0.01 0.04 0.09 0.05 -0.03 0.01 0.27 -0.20 -0.06 6 1 0.06 -0.41 -0.16 0.05 -0.19 -0.04 -0.03 -0.20 0.02 7 6 -0.17 0.00 0.04 0.00 0.05 0.00 0.00 0.11 0.00 8 1 -0.17 0.00 0.03 0.00 0.63 0.00 0.00 -0.41 0.00 9 6 0.09 0.02 -0.02 -0.05 -0.04 0.02 0.03 -0.01 -0.01 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 6 -0.17 0.00 -0.04 0.00 -0.05 0.00 0.00 0.11 0.00 13 6 0.09 0.02 0.02 0.05 0.04 0.02 0.03 -0.01 0.01 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 -- 1460.1236 1542.4855 1556.7070 Red. masses -- 1.1880 1.3407 1.2924 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3408 5.4713 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 1 0.31 -0.19 0.03 -0.34 0.16 -0.03 -0.33 0.16 -0.02 3 1 -0.03 -0.28 -0.05 0.07 0.31 0.05 0.06 0.31 0.07 4 6 0.02 -0.01 0.01 -0.04 0.07 0.01 0.04 -0.06 -0.01 5 1 -0.31 0.19 0.03 0.34 -0.16 -0.03 -0.33 0.16 0.02 6 1 0.03 0.28 -0.05 -0.07 -0.31 0.05 0.06 0.31 -0.07 7 6 0.00 -0.08 0.00 0.04 0.00 -0.02 -0.03 0.00 0.02 8 1 0.00 0.24 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 9 6 -0.02 -0.01 -0.01 -0.04 -0.07 0.01 0.04 0.06 -0.01 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 6 0.00 0.08 0.00 -0.04 0.00 -0.02 -0.03 0.00 -0.02 13 6 0.02 0.01 -0.01 0.04 0.07 0.01 0.04 0.06 0.01 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 -- 1575.1962 1639.2571 3135.0916 Red. masses -- 1.8793 3.4707 1.0843 Frc consts -- 2.7473 5.4948 6.2792 IR Inten -- 0.2024 0.0000 8.5565 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 1 -0.26 0.05 0.05 -0.20 -0.01 0.01 0.06 0.10 0.02 3 1 0.06 0.33 0.09 0.09 0.29 0.02 -0.03 0.00 0.00 4 6 0.03 -0.09 0.01 -0.04 0.14 0.02 0.00 0.01 0.00 5 1 -0.26 0.05 -0.05 0.20 0.01 0.01 -0.06 -0.10 0.02 6 1 0.06 0.33 -0.09 -0.09 -0.29 0.02 0.03 0.00 0.00 7 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.06 0.00 0.01 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.67 0.00 -0.12 9 6 -0.03 -0.09 -0.01 0.04 0.14 -0.02 0.00 -0.01 0.00 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 6 0.00 0.14 0.00 0.00 0.26 0.00 0.06 0.00 0.01 13 6 -0.03 -0.09 0.01 -0.04 -0.14 -0.02 0.00 0.01 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 -- 3138.2962 3147.8696 3151.8469 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2994 6.1783 6.2131 IR Inten -- 33.3418 0.0000 10.7421 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 1 -0.05 -0.09 -0.02 0.16 0.26 0.06 -0.15 -0.25 -0.06 3 1 0.01 0.00 0.00 -0.39 0.02 0.00 0.39 -0.02 0.01 4 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 5 1 -0.05 -0.09 0.02 -0.16 -0.26 0.06 0.15 0.25 -0.06 6 1 0.01 0.00 0.00 0.39 -0.02 0.00 -0.39 0.02 0.01 7 6 -0.06 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.68 0.00 -0.12 0.00 0.00 0.00 0.12 0.00 -0.02 9 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.02 0.03 0.00 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 6 -0.06 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 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 -- 3157.3381 3162.9705 3226.2026 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1980 6.2459 6.8472 IR Inten -- 31.5444 5.2461 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 1 0.17 0.29 0.07 -0.17 -0.28 -0.06 -0.19 -0.33 -0.08 3 1 -0.37 0.02 0.00 0.36 -0.02 0.01 -0.31 0.03 0.00 4 6 0.02 -0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 0.01 5 1 0.17 0.29 -0.07 -0.17 -0.28 0.06 0.19 0.33 -0.08 6 1 -0.37 0.02 0.00 0.36 -0.02 -0.01 0.31 -0.03 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 0.00 9 6 -0.02 -0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 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 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 -0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 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 -- 3227.2985 3237.5113 3241.2868 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 1 -0.18 -0.33 -0.07 0.17 0.31 0.07 -0.17 -0.30 -0.07 3 1 -0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 0.03 0.00 4 6 -0.04 -0.03 0.01 -0.04 -0.02 0.01 0.04 0.02 -0.01 5 1 0.18 0.33 -0.07 0.17 0.31 -0.07 -0.17 -0.30 0.07 6 1 0.31 -0.03 0.00 0.34 -0.03 0.00 -0.34 0.03 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.11 0.00 -0.02 0.00 0.00 0.00 -0.10 0.00 0.02 9 6 -0.04 0.03 0.01 0.04 -0.02 -0.01 0.04 -0.02 -0.01 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 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.04 -0.03 0.01 0.04 -0.02 0.01 0.04 -0.02 0.01 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 406.27049 505.99057 791.48680 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 0.612580D-51 -51.212837 -117.921916 Total V=0 0.337054D+14 13.527699 31.148679 Vib (Bot) 0.145150D-63 -63.838182 -146.992846 Vib (Bot) 1 0.150201D+01 0.176672 0.406801 Vib (Bot) 2 0.741768D+00 -0.129732 -0.298719 Vib (Bot) 3 0.547551D+00 -0.261576 -0.602300 Vib (Bot) 4 0.468213D+00 -0.329557 -0.758833 Vib (Bot) 5 0.443315D+00 -0.353288 -0.813475 Vib (Bot) 6 0.439996D+00 -0.356552 -0.820990 Vib (Bot) 7 0.396414D+00 -0.401851 -0.925297 Vib (V=0) 0.798647D+01 0.902355 2.077749 Vib (V=0) 1 0.208304D+01 0.318698 0.733829 Vib (V=0) 2 0.139455D+01 0.144434 0.332572 Vib (V=0) 3 0.124149D+01 0.093944 0.216315 Vib (V=0) 4 0.118500D+01 0.073718 0.169742 Vib (V=0) 5 0.116823D+01 0.067527 0.155488 Vib (V=0) 6 0.116603D+01 0.066710 0.153605 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 -0.000001892 0.000004263 0.000002116 2 1 -0.000000381 0.000000938 -0.000001356 3 1 -0.000001248 0.000000185 -0.000001362 4 6 -0.000001892 0.000004263 -0.000002116 5 1 -0.000000381 0.000000938 0.000001356 6 1 -0.000001248 0.000000185 0.000001362 7 6 0.000005560 -0.000000749 0.000002843 8 1 0.000000549 -0.000000966 0.000001065 9 6 -0.000001689 -0.000001957 -0.000001875 10 1 -0.000000939 -0.000000687 0.000001370 11 1 0.000000040 -0.000001027 0.000000163 12 6 0.000005560 -0.000000749 -0.000002843 13 6 -0.000001689 -0.000001957 0.000001875 14 1 0.000000549 -0.000000966 -0.000001065 15 1 -0.000000939 -0.000000687 -0.000001370 16 1 0.000000040 -0.000001027 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005560 RMS 0.000001925 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006727 RMS 0.000001257 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: R3 R13 D55 D35 D3 1 0.51637 -0.51635 0.15727 -0.15727 0.15727 D22 D32 D52 D16 D27 1 -0.15727 0.11624 -0.11624 -0.11623 0.11623 Angle between quadratic step and forces= 65.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.36D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R2 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R3 4.17024 0.00000 0.00000 -0.00001 -0.00001 4.17022 R4 2.63283 -0.00001 0.00000 -0.00002 -0.00002 2.63281 R5 4.20660 0.00000 0.00000 -0.00007 -0.00007 4.20653 R6 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R7 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R8 2.63283 -0.00001 0.00000 -0.00002 -0.00002 2.63281 R9 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R10 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R12 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R13 4.17024 0.00000 0.00000 -0.00002 -0.00002 4.17022 R14 4.20660 0.00000 0.00000 -0.00007 -0.00007 4.20653 R15 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R16 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R17 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R18 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 A1 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A2 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77942 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 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A6 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A7 1.56194 0.00000 0.00000 0.00001 0.00001 1.56196 A8 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77942 A9 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A10 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A11 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A12 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A13 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A14 1.56194 0.00000 0.00000 0.00001 0.00001 1.56196 A15 2.04461 0.00000 0.00000 -0.00002 -0.00002 2.04459 A16 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A17 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A18 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A19 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A20 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A21 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A22 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A23 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A24 1.56195 0.00000 0.00000 0.00001 0.00001 1.56196 A25 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A26 2.04461 0.00000 0.00000 -0.00002 -0.00002 2.04459 A27 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A28 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A29 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57963 A30 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A31 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A32 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A33 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A34 1.56195 0.00000 0.00000 0.00001 0.00001 1.56196 D1 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.84580 0.00000 0.00000 0.00001 0.00001 -1.84579 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D6 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D7 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.09412 0.00000 0.00000 -0.00001 -0.00001 -2.09413 D10 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D11 2.09412 0.00000 0.00000 0.00001 0.00001 2.09413 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.08348 0.00000 0.00000 0.00003 0.00003 -3.08345 D14 -0.31774 0.00000 0.00000 0.00002 0.00002 -0.31772 D15 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59399 D16 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D17 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D18 1.64536 0.00000 0.00000 -0.00001 -0.00001 1.64535 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -1.80445 0.00000 0.00000 0.00003 0.00003 -1.80442 D22 1.84580 0.00000 0.00000 -0.00001 -0.00001 1.84579 D23 -1.64536 0.00000 0.00000 0.00001 0.00001 -1.64535 D24 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D25 0.31774 0.00000 0.00000 -0.00002 -0.00002 0.31772 D26 3.08348 0.00000 0.00000 -0.00003 -0.00003 3.08345 D27 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D28 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59399 D29 0.59400 0.00000 0.00000 -0.00002 -0.00002 0.59399 D30 -3.08345 0.00000 0.00000 0.00000 0.00000 -3.08345 D31 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D32 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D33 -0.31770 0.00000 0.00000 -0.00002 -0.00002 -0.31772 D34 1.64537 0.00000 0.00000 -0.00001 -0.00001 1.64535 D35 -1.84580 0.00000 0.00000 0.00001 0.00001 -1.84579 D36 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D40 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D41 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D44 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D45 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D49 -0.59400 0.00000 0.00000 0.00002 0.00002 -0.59399 D50 3.08345 0.00000 0.00000 0.00000 0.00000 3.08345 D51 -1.64537 0.00000 0.00000 0.00001 0.00001 -1.64535 D52 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D53 0.31770 0.00000 0.00000 0.00002 0.00002 0.31772 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 1.84580 0.00000 0.00000 -0.00001 -0.00001 1.84579 D56 -1.80442 0.00000 0.00000 0.00000 0.00000 -1.80442 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000055 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-4.331298D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2068 -DE/DX = 0.0 ! ! R4 R(1,12) 1.3932 -DE/DX = 0.0 ! ! R5 R(3,6) 2.226 -DE/DX = 0.0 ! ! R6 R(4,5) 1.087 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0868 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3932 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0911 -DE/DX = 0.0 ! ! R10 R(7,9) 1.3932 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R12 R(9,11) 1.087 -DE/DX = 0.0 ! ! R13 R(9,13) 2.2068 -DE/DX = 0.0 ! ! R14 R(10,15) 2.226 -DE/DX = 0.0 ! ! R15 R(12,13) 1.3932 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0911 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R18 R(13,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4264 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.9549 -DE/DX = 0.0 ! ! A3 A(2,1,12) 119.7248 -DE/DX = 0.0 ! ! A4 A(3,1,4) 90.5072 -DE/DX = 0.0 ! ! A5 A(3,1,12) 118.9389 -DE/DX = 0.0 ! ! A6 A(4,1,12) 103.4946 -DE/DX = 0.0 ! ! A7 A(1,3,6) 89.4928 -DE/DX = 0.0 ! ! A8 A(1,4,5) 101.9549 -DE/DX = 0.0 ! ! A9 A(1,4,6) 90.5072 -DE/DX = 0.0 ! ! A10 A(1,4,7) 103.4946 -DE/DX = 0.0 ! ! A11 A(5,4,6) 114.4264 -DE/DX = 0.0 ! ! A12 A(5,4,7) 119.7248 -DE/DX = 0.0 ! ! A13 A(6,4,7) 118.9389 -DE/DX = 0.0 ! ! A14 A(3,6,4) 89.4928 -DE/DX = 0.0 ! ! A15 A(4,7,8) 117.1475 -DE/DX = 0.0 ! ! A16 A(4,7,9) 122.2692 -DE/DX = 0.0 ! ! A17 A(8,7,9) 117.1466 -DE/DX = 0.0 ! ! A18 A(7,9,10) 118.9397 -DE/DX = 0.0 ! ! A19 A(7,9,11) 119.7248 -DE/DX = 0.0 ! ! A20 A(7,9,13) 103.4946 -DE/DX = 0.0 ! ! A21 A(10,9,11) 114.4264 -DE/DX = 0.0 ! ! A22 A(10,9,13) 90.5071 -DE/DX = 0.0 ! ! A23 A(11,9,13) 101.9533 -DE/DX = 0.0 ! ! A24 A(9,10,15) 89.4929 -DE/DX = 0.0 ! ! A25 A(1,12,13) 122.2692 -DE/DX = 0.0 ! ! A26 A(1,12,14) 117.1475 -DE/DX = 0.0 ! ! A27 A(13,12,14) 117.1466 -DE/DX = 0.0 ! ! A28 A(9,13,12) 103.4946 -DE/DX = 0.0 ! ! A29 A(9,13,15) 90.5071 -DE/DX = 0.0 ! ! A30 A(9,13,16) 101.9533 -DE/DX = 0.0 ! ! A31 A(12,13,15) 118.9397 -DE/DX = 0.0 ! ! A32 A(12,13,16) 119.7248 -DE/DX = 0.0 ! ! A33 A(15,13,16) 114.4264 -DE/DX = 0.0 ! ! A34 A(10,15,13) 89.4929 -DE/DX = 0.0 ! ! D1 D(2,1,3,6) 103.3874 -DE/DX = 0.0 ! ! D2 D(4,1,3,6) 0.0 -DE/DX = 0.0 ! ! D3 D(12,1,3,6) -105.7567 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -115.1242 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 124.8918 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 115.1242 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D9 D(3,1,4,7) -119.984 -DE/DX = 0.0 ! ! D10 D(12,1,4,5) -124.8918 -DE/DX = 0.0 ! ! D11 D(12,1,4,6) 119.984 -DE/DX = 0.0 ! ! D12 D(12,1,4,7) 0.0 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) -176.6703 -DE/DX = 0.0 ! ! D14 D(2,1,12,14) -18.205 -DE/DX = 0.0 ! ! D15 D(3,1,12,13) 34.0337 -DE/DX = 0.0 ! ! D16 D(3,1,12,14) -167.501 -DE/DX = 0.0 ! ! D17 D(4,1,12,13) -64.193 -DE/DX = 0.0 ! ! D18 D(4,1,12,14) 94.2723 -DE/DX = 0.0 ! ! D19 D(1,3,6,4) 0.0 -DE/DX = 0.0 ! ! D20 D(1,4,6,3) 0.0 -DE/DX = 0.0 ! ! D21 D(5,4,6,3) -103.3874 -DE/DX = 0.0 ! ! D22 D(7,4,6,3) 105.7567 -DE/DX = 0.0 ! ! D23 D(1,4,7,8) -94.2723 -DE/DX = 0.0 ! ! D24 D(1,4,7,9) 64.193 -DE/DX = 0.0 ! ! D25 D(5,4,7,8) 18.205 -DE/DX = 0.0 ! ! D26 D(5,4,7,9) 176.6703 -DE/DX = 0.0 ! ! D27 D(6,4,7,8) 167.501 -DE/DX = 0.0 ! ! D28 D(6,4,7,9) -34.0337 -DE/DX = 0.0 ! ! D29 D(4,7,9,10) 34.0339 -DE/DX = 0.0 ! ! D30 D(4,7,9,11) -176.6684 -DE/DX = 0.0 ! ! D31 D(4,7,9,13) -64.193 -DE/DX = 0.0 ! ! D32 D(8,7,9,10) -167.5007 -DE/DX = 0.0 ! ! D33 D(8,7,9,11) -18.203 -DE/DX = 0.0 ! ! D34 D(8,7,9,13) 94.2725 -DE/DX = 0.0 ! ! D35 D(7,9,10,15) -105.7568 -DE/DX = 0.0 ! ! D36 D(11,9,10,15) 103.3857 -DE/DX = 0.0 ! ! D37 D(13,9,10,15) 0.0 -DE/DX = 0.0 ! ! D38 D(7,9,13,12) 0.0 -DE/DX = 0.0 ! ! D39 D(7,9,13,15) 119.9848 -DE/DX = 0.0 ! ! D40 D(7,9,13,16) -124.8911 -DE/DX = 0.0 ! ! D41 D(10,9,13,12) -119.9848 -DE/DX = 0.0 ! ! D42 D(10,9,13,15) 0.0 -DE/DX = 0.0 ! ! D43 D(10,9,13,16) 115.1241 -DE/DX = 0.0 ! ! D44 D(11,9,13,12) 124.8911 -DE/DX = 0.0 ! ! D45 D(11,9,13,15) -115.1241 -DE/DX = 0.0 ! ! D46 D(11,9,13,16) 0.0 -DE/DX = 0.0 ! ! D47 D(9,10,15,13) 0.0 -DE/DX = 0.0 ! ! D48 D(1,12,13,9) 64.193 -DE/DX = 0.0 ! ! D49 D(1,12,13,15) -34.0339 -DE/DX = 0.0 ! ! D50 D(1,12,13,16) 176.6684 -DE/DX = 0.0 ! ! D51 D(14,12,13,9) -94.2725 -DE/DX = 0.0 ! ! D52 D(14,12,13,15) 167.5007 -DE/DX = 0.0 ! ! D53 D(14,12,13,16) 18.203 -DE/DX = 0.0 ! ! D54 D(9,13,15,10) 0.0 -DE/DX = 0.0 ! ! D55 D(12,13,15,10) 105.7568 -DE/DX = 0.0 ! ! 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0.00000187,-0.00000055,0.00000097,0.00000106,0.00000094,0.00000069,0.0 0000137,-0.00000004,0.00000103,0.00000016|||@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 15:05:26 2014.