Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4176. 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 31-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ht1010\Desktop\Work\CHAIR-TRANSITIONSTATE-OPT+FREQ2.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g 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=6,11=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=6,11=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; ----------------------- CHAIRBSLYP-OPTFREQFINAL ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.43784 -0.00003 -0.26968 H -1.8397 -0.00008 -1.2831 C -0.9852 1.22417 0.25546 H -1.32755 2.15134 -0.20093 H -0.82775 1.30609 1.3286 C -0.98517 -1.22415 0.25557 H -1.32753 -2.15138 -0.20068 H -0.82761 -1.30594 1.32871 C 1.43783 -0.00002 0.2697 H 1.83963 -0.00007 1.28314 C 0.98521 1.22416 -0.25547 H 1.32754 2.15134 0.2009 H 0.82776 1.30606 -1.32861 C 0.98518 -1.22414 -0.25558 H 1.32754 -2.15138 0.20065 H 0.82764 -1.3059 -1.32872 Add virtual bond connecting atoms C11 and C3 Dist= 3.85D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.85D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4069 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4069 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0886 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0877 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0356 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0877 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0356 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4069 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4069 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0886 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0877 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0877 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.7502 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.7502 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.947 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.9096 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.7098 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 102.5765 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.2648 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 101.489 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.172 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.9106 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.7094 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 102.5738 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.2653 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 101.489 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.1732 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.7505 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.7505 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.9459 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 102.5761 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 101.4886 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.1723 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.91 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.7094 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.2652 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 102.5733 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 101.4887 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.1737 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.9109 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.7089 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.2656 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 19.4089 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.1871 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.4662 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.6773 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -37.5445 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 66.8022 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -19.4134 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.1935 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.4602 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.6818 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 37.5381 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -66.8081 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -53.8658 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.2869 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 67.4109 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.2868 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 59.2922 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.01 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 67.4113 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.0097 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -171.3119 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 53.8792 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 177.3002 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -67.3967 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) 177.3001 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -59.2789 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.0242 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) -67.3972 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.0238 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 171.3269 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -91.4627 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 19.4117 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.1907 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 66.8046 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.6791 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -37.542 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 91.4568 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -19.4164 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -164.1968 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -66.8106 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.6838 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 37.5359 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437842 -0.000026 -0.269678 2 1 0 -1.839697 -0.000078 -1.283101 3 6 0 -0.985204 1.224165 0.255459 4 1 0 -1.327548 2.151335 -0.200929 5 1 0 -0.827751 1.306092 1.328601 6 6 0 -0.985168 -1.224152 0.255569 7 1 0 -1.327533 -2.151384 -0.200675 8 1 0 -0.827614 -1.305937 1.328706 9 6 0 1.437834 -0.000020 0.269697 10 1 0 1.839634 -0.000070 1.283143 11 6 0 0.985206 1.224160 -0.255467 12 1 0 1.327542 2.151341 0.200903 13 1 0 0.827758 1.306057 -1.328611 14 6 0 0.985178 -1.224141 -0.255576 15 1 0 1.327544 -2.151381 0.200651 16 1 0 0.827635 -1.305898 -1.328717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 C 1.406874 2.143851 0.000000 4 H 2.155283 2.462107 1.088638 0.000000 5 H 2.152359 3.090486 1.087721 1.817607 0.000000 6 C 1.406870 2.143848 2.448317 3.423379 2.752873 7 H 2.155289 2.462128 3.423387 4.302719 3.813477 8 H 2.152351 3.090488 2.752837 3.813456 2.612029 9 C 2.925823 3.626760 2.714764 3.535132 2.821362 10 H 3.626721 4.485876 3.245704 4.106343 2.970365 11 C 2.714773 3.245746 2.035574 2.492280 2.408900 12 H 3.535134 4.106370 2.492273 2.685325 2.575158 13 H 2.821371 2.970417 2.408903 2.575171 3.130732 14 C 2.714716 3.245621 3.183986 4.092130 3.492622 15 H 3.535095 4.106220 4.092202 5.071898 4.227492 16 H 2.821215 2.970169 3.492452 4.227195 4.077270 6 7 8 9 10 6 C 0.000000 7 H 1.088637 0.000000 8 H 1.087720 1.817610 0.000000 9 C 2.714708 3.535091 2.821201 0.000000 10 H 3.245580 4.106192 2.970114 1.090191 0.000000 11 C 3.183985 4.092195 3.492465 1.406871 2.143853 12 H 4.092135 5.071896 4.227222 2.155284 2.462123 13 H 3.492604 4.227460 4.077267 2.152352 3.090489 14 C 2.035567 2.492273 2.408912 1.406869 2.143852 15 H 2.492269 2.685237 2.575265 2.155292 2.462146 16 H 2.408921 2.575281 3.130774 2.152345 3.090492 11 12 13 14 15 11 C 0.000000 12 H 1.088638 0.000000 13 H 1.087720 1.817609 0.000000 14 C 2.448301 3.423370 2.752833 0.000000 15 H 3.423378 4.302722 3.813438 1.088637 0.000000 16 H 2.752796 3.813417 2.611955 1.087720 1.817613 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437842 -0.000024 -0.269678 2 1 0 -1.839697 -0.000076 -1.283101 3 6 0 -0.985203 1.224166 0.255459 4 1 0 -1.327546 2.151337 -0.200929 5 1 0 -0.827749 1.306093 1.328601 6 6 0 -0.985169 -1.224151 0.255569 7 1 0 -1.327535 -2.151382 -0.200675 8 1 0 -0.827615 -1.305936 1.328706 9 6 0 1.437834 -0.000021 0.269697 10 1 0 1.839634 -0.000072 1.283143 11 6 0 0.985207 1.224159 -0.255467 12 1 0 1.327544 2.151340 0.200903 13 1 0 0.827760 1.306056 -1.328611 14 6 0 0.985177 -1.224142 -0.255576 15 1 0 1.327542 -2.151382 0.200651 16 1 0 0.827634 -1.305899 -1.328717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4754533 3.9368647 2.4022421 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8487585199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 6.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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 canonical form, NReq=4782336. 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) = -234.505467321 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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 canonical form, NReq=4749288. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-01 2.08D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-02 6.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-04 3.19D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 7.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-11 1.48D-06. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-14 3.73D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 238 with 51 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18280 -10.18280 -10.18278 -10.18277 -10.16815 Alpha occ. eigenvalues -- -10.16814 -0.80639 -0.75369 -0.69784 -0.63534 Alpha occ. eigenvalues -- -0.55676 -0.54376 -0.47223 -0.45396 -0.43430 Alpha occ. eigenvalues -- -0.40686 -0.37416 -0.35972 -0.35794 -0.35365 Alpha occ. eigenvalues -- -0.33603 -0.25275 -0.19978 Alpha virt. eigenvalues -- -0.00238 0.04697 0.10969 0.11106 0.12960 Alpha virt. eigenvalues -- 0.14037 0.14946 0.15431 0.18823 0.18928 Alpha virt. eigenvalues -- 0.19796 0.19839 0.22206 0.31025 0.31531 Alpha virt. eigenvalues -- 0.35612 0.35828 0.52182 0.53328 0.54041 Alpha virt. eigenvalues -- 0.55068 0.57941 0.58696 0.61918 0.66414 Alpha virt. eigenvalues -- 0.66844 0.67398 0.68273 0.75718 0.75775 Alpha virt. eigenvalues -- 0.80368 0.82206 0.83408 0.85807 0.86431 Alpha virt. eigenvalues -- 0.88576 0.91686 0.95307 0.96655 0.98301 Alpha virt. eigenvalues -- 0.98899 0.99563 1.05803 1.14004 1.22310 Alpha virt. eigenvalues -- 1.23811 1.25204 1.28998 1.41565 1.51114 Alpha virt. eigenvalues -- 1.84570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889218 0.380854 0.522780 -0.028873 -0.037819 0.522780 2 H 0.380854 0.618055 -0.051070 -0.007033 0.005260 -0.051070 3 C 0.522780 -0.051070 5.102766 0.359138 0.378856 -0.054928 4 H -0.028873 -0.007033 0.359138 0.593987 -0.042275 0.005433 5 H -0.037819 0.005260 0.378856 -0.042275 0.588921 -0.007520 6 C 0.522780 -0.051070 -0.054928 0.005433 -0.007520 5.102771 7 H -0.028871 -0.007033 0.005433 -0.000210 -0.000066 0.359137 8 H -0.037821 0.005261 -0.007519 -0.000066 0.004520 0.378856 9 C -0.053781 -0.000455 -0.039110 0.002000 -0.007220 -0.039112 10 H -0.000455 0.000027 -0.000981 -0.000038 0.001395 -0.000983 11 C -0.039110 -0.000981 0.136443 -0.009090 -0.021103 -0.022149 12 H 0.002000 -0.000038 -0.009090 -0.000455 -0.001985 0.000540 13 H -0.007219 0.001395 -0.021102 -0.001985 0.002088 -0.000281 14 C -0.039112 -0.000983 -0.022149 0.000540 -0.000281 0.136442 15 H 0.002000 -0.000038 0.000540 -0.000002 -0.000033 -0.009090 16 H -0.007220 0.001396 -0.000281 -0.000033 0.000056 -0.021103 7 8 9 10 11 12 1 C -0.028871 -0.037821 -0.053781 -0.000455 -0.039110 0.002000 2 H -0.007033 0.005261 -0.000455 0.000027 -0.000981 -0.000038 3 C 0.005433 -0.007519 -0.039110 -0.000981 0.136443 -0.009090 4 H -0.000210 -0.000066 0.002000 -0.000038 -0.009090 -0.000455 5 H -0.000066 0.004520 -0.007220 0.001395 -0.021103 -0.001985 6 C 0.359137 0.378856 -0.039112 -0.000983 -0.022149 0.000540 7 H 0.593981 -0.042274 0.002000 -0.000038 0.000540 -0.000002 8 H -0.042274 0.588923 -0.007221 0.001396 -0.000281 -0.000033 9 C 0.002000 -0.007221 4.889217 0.380854 0.522781 -0.028873 10 H -0.000038 0.001396 0.380854 0.618054 -0.051070 -0.007033 11 C 0.000540 -0.000281 0.522781 -0.051070 5.102765 0.359139 12 H -0.000002 -0.000033 -0.028873 -0.007033 0.359139 0.593985 13 H -0.000033 0.000056 -0.037819 0.005260 0.378856 -0.042275 14 C -0.009090 -0.021105 0.522779 -0.051070 -0.054928 0.005433 15 H -0.000455 -0.001984 -0.028871 -0.007032 0.005433 -0.000210 16 H -0.001984 0.002089 -0.037821 0.005261 -0.007520 -0.000066 13 14 15 16 1 C -0.007219 -0.039112 0.002000 -0.007220 2 H 0.001395 -0.000983 -0.000038 0.001396 3 C -0.021102 -0.022149 0.000540 -0.000281 4 H -0.001985 0.000540 -0.000002 -0.000033 5 H 0.002088 -0.000281 -0.000033 0.000056 6 C -0.000281 0.136442 -0.009090 -0.021103 7 H -0.000033 -0.009090 -0.000455 -0.001984 8 H 0.000056 -0.021105 -0.001984 0.002089 9 C -0.037819 0.522779 -0.028871 -0.037821 10 H 0.005260 -0.051070 -0.007032 0.005261 11 C 0.378856 -0.054928 0.005433 -0.007520 12 H -0.042275 0.005433 -0.000210 -0.000066 13 H 0.588919 -0.007520 -0.000066 0.004521 14 C -0.007520 5.102773 0.359137 0.378855 15 H -0.000066 0.359137 0.593980 -0.042274 16 H 0.004521 0.378855 -0.042274 0.588922 Mulliken charges: 1 1 C -0.039350 2 H 0.106454 3 C -0.299726 4 H 0.128963 5 H 0.137206 6 C -0.299723 7 H 0.128966 8 H 0.137205 9 C -0.039345 10 H 0.106454 11 C -0.299726 12 H 0.128964 13 H 0.137206 14 C -0.299723 15 H 0.128967 16 H 0.137205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.067104 3 C -0.033556 6 C -0.033551 9 C 0.067109 11 C -0.033555 14 C -0.033551 APT charges: 1 1 C -0.360471 2 H 0.410916 3 C -0.870762 4 H 0.488303 5 H 0.357228 6 C -0.870734 7 H 0.488317 8 H 0.357198 9 C -0.360453 10 H 0.410904 11 C -0.870755 12 H 0.488306 13 H 0.357221 14 C -0.870730 15 H 0.488319 16 H 0.357193 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.050445 3 C -0.025231 6 C -0.025220 9 C 0.050451 11 C -0.025228 14 C -0.025218 Electronic spatial extent (au): = 581.3304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6014 YY= -35.5620 ZZ= -36.4958 XY= 0.0000 XZ= 1.7251 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3817 YY= 2.6577 ZZ= 1.7239 XY= 0.0000 XZ= 1.7251 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0006 ZZZ= 0.0001 XYY= 0.0001 XXY= -0.0004 XXZ= -0.0002 XZZ= 0.0001 YZZ= 0.0004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -400.3231 YYYY= -322.0393 ZZZZ= -91.9930 XXXY= 0.0000 XXXZ= 10.9800 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.6429 ZZZY= 0.0000 XXYY= -113.9012 XXZZ= -75.1051 YYZZ= -71.0164 XXYZ= 0.0000 YYXZ= 3.3013 ZZXY= 0.0000 N-N= 2.288487585199D+02 E-N=-1.000567952429D+03 KE= 2.330642235768D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.125 0.000 122.346 14.089 0.000 76.194 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 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 -0.000068693 0.000002832 0.000069257 2 1 -0.000006720 -0.000000221 -0.000005971 3 6 0.000029927 0.000029512 -0.000044200 4 1 -0.000004721 0.000010087 0.000004638 5 1 0.000001887 0.000011048 0.000016200 6 6 0.000030301 -0.000030684 -0.000046154 7 1 -0.000004569 -0.000010171 0.000003743 8 1 0.000000891 -0.000012455 0.000016680 9 6 0.000068649 0.000001335 -0.000070225 10 1 0.000008063 -0.000000249 0.000004442 11 6 -0.000031199 0.000031172 0.000045573 12 1 0.000004389 0.000010425 -0.000004414 13 1 -0.000001239 0.000011625 -0.000016848 14 6 -0.000030450 -0.000031133 0.000047372 15 1 0.000003957 -0.000010128 -0.000003604 16 1 -0.000000473 -0.000012994 -0.000016490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070225 RMS 0.000027934 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048547 RMS 0.000013635 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03954 0.00462 0.00752 0.00990 0.01219 Eigenvalues --- 0.01560 0.02514 0.02591 0.03838 0.03963 Eigenvalues --- 0.04293 0.04388 0.05277 0.05413 0.05413 Eigenvalues --- 0.05788 0.05827 0.05925 0.06092 0.07064 Eigenvalues --- 0.07200 0.07451 0.08441 0.10935 0.12160 Eigenvalues --- 0.13943 0.14731 0.15711 0.35043 0.35126 Eigenvalues --- 0.35338 0.35518 0.35591 0.35698 0.35735 Eigenvalues --- 0.35788 0.35847 0.35936 0.36119 0.42553 Eigenvalues --- 0.46313 0.48486 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D35 D10 1 -0.56650 0.56650 -0.10771 -0.10770 -0.10770 D4 D2 D33 D8 D39 1 -0.10769 0.10757 0.10756 0.10755 0.10754 RFO step: Lambda0=3.151107847D-12 Lambda=-3.12630693D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039730 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 0.00001 0.00000 0.00006 0.00006 2.06022 R2 2.65861 0.00005 0.00000 0.00019 0.00019 2.65879 R3 2.65860 0.00005 0.00000 0.00019 0.00019 2.65879 R4 2.05723 0.00001 0.00000 0.00005 0.00005 2.05728 R5 2.05550 0.00001 0.00000 0.00006 0.00006 2.05556 R6 3.84668 0.00001 0.00000 -0.00143 -0.00143 3.84525 R7 2.05723 0.00001 0.00000 0.00005 0.00005 2.05728 R8 2.05549 0.00001 0.00000 0.00007 0.00007 2.05556 R9 3.84666 0.00001 0.00000 -0.00142 -0.00142 3.84525 R10 2.06016 0.00001 0.00000 0.00006 0.00006 2.06022 R11 2.65860 0.00005 0.00000 0.00019 0.00019 2.65879 R12 2.65860 0.00005 0.00000 0.00020 0.00020 2.65879 R13 2.05723 0.00001 0.00000 0.00005 0.00005 2.05728 R14 2.05549 0.00001 0.00000 0.00007 0.00007 2.05556 R15 2.05723 0.00001 0.00000 0.00005 0.00005 2.05728 R16 2.05549 0.00001 0.00000 0.00006 0.00006 2.05556 A1 2.05513 -0.00001 0.00000 -0.00023 -0.00023 2.05490 A2 2.05513 -0.00001 0.00000 -0.00023 -0.00023 2.05490 A3 2.11092 0.00001 0.00000 0.00017 0.00017 2.11110 A4 2.07536 0.00001 0.00000 -0.00022 -0.00022 2.07514 A5 2.07188 -0.00001 0.00000 -0.00002 -0.00002 2.07185 A6 1.79030 0.00001 0.00000 0.00041 0.00041 1.79071 A7 1.97684 0.00000 0.00000 -0.00023 -0.00023 1.97662 A8 1.77132 0.00000 0.00000 0.00020 0.00020 1.77151 A9 1.67852 0.00000 0.00000 0.00019 0.00019 1.67871 A10 2.07538 0.00001 0.00000 -0.00024 -0.00024 2.07514 A11 2.07187 -0.00001 0.00000 -0.00002 -0.00002 2.07185 A12 1.79025 0.00001 0.00000 0.00046 0.00046 1.79071 A13 1.97685 0.00000 0.00000 -0.00024 -0.00024 1.97662 A14 1.77132 0.00000 0.00000 0.00020 0.00020 1.77151 A15 1.67854 0.00000 0.00000 0.00017 0.00017 1.67871 A16 2.05513 -0.00001 0.00000 -0.00023 -0.00023 2.05490 A17 2.05513 -0.00001 0.00000 -0.00023 -0.00023 2.05490 A18 2.11090 0.00001 0.00000 0.00019 0.00019 2.11110 A19 1.79029 0.00001 0.00000 0.00042 0.00042 1.79071 A20 1.77131 0.00000 0.00000 0.00020 0.00020 1.77151 A21 1.67852 0.00000 0.00000 0.00018 0.00018 1.67871 A22 2.07537 0.00001 0.00000 -0.00023 -0.00023 2.07514 A23 2.07187 -0.00001 0.00000 -0.00002 -0.00002 2.07185 A24 1.97685 0.00000 0.00000 -0.00023 -0.00023 1.97662 A25 1.79024 0.00001 0.00000 0.00047 0.00047 1.79071 A26 1.77131 0.00000 0.00000 0.00020 0.00020 1.77151 A27 1.67855 -0.00001 0.00000 0.00016 0.00016 1.67871 A28 2.07539 0.00001 0.00000 -0.00024 -0.00024 2.07514 A29 2.07186 -0.00001 0.00000 -0.00001 -0.00001 2.07185 A30 1.97686 0.00000 0.00000 -0.00024 -0.00024 1.97662 D1 0.33875 0.00001 0.00000 0.00040 0.00040 0.33915 D2 2.86561 0.00000 0.00000 -0.00050 -0.00050 2.86511 D3 -1.59639 0.00000 0.00000 -0.00002 -0.00002 -1.59641 D4 3.10105 -0.00001 0.00000 -0.00048 -0.00048 3.10057 D5 -0.65527 -0.00001 0.00000 -0.00137 -0.00137 -0.65665 D6 1.16592 -0.00002 0.00000 -0.00090 -0.00090 1.16502 D7 -0.33883 -0.00001 0.00000 -0.00032 -0.00032 -0.33915 D8 -2.86572 0.00000 0.00000 0.00061 0.00061 -2.86511 D9 1.59628 0.00000 0.00000 0.00013 0.00013 1.59641 D10 -3.10113 0.00001 0.00000 0.00056 0.00056 -3.10057 D11 0.65516 0.00002 0.00000 0.00149 0.00149 0.65665 D12 -1.16602 0.00002 0.00000 0.00100 0.00100 -1.16502 D13 -0.94014 0.00002 0.00000 0.00047 0.00047 -0.93966 D14 -3.09424 0.00001 0.00000 0.00047 0.00047 -3.09377 D15 1.17654 0.00001 0.00000 0.00062 0.00062 1.17717 D16 -3.09424 0.00001 0.00000 0.00047 0.00047 -3.09377 D17 1.03484 0.00000 0.00000 0.00048 0.00048 1.03532 D18 -0.97756 0.00000 0.00000 0.00062 0.00062 -0.97693 D19 1.17655 0.00001 0.00000 0.00062 0.00062 1.17717 D20 -0.97755 0.00000 0.00000 0.00062 0.00062 -0.97693 D21 -2.98996 0.00001 0.00000 0.00077 0.00077 -2.98919 D22 0.94037 -0.00002 0.00000 -0.00070 -0.00070 0.93967 D23 3.09447 -0.00001 0.00000 -0.00071 -0.00071 3.09377 D24 -1.17629 -0.00001 0.00000 -0.00087 -0.00087 -1.17717 D25 3.09447 -0.00001 0.00000 -0.00071 -0.00071 3.09377 D26 -1.03461 0.00000 0.00000 -0.00071 -0.00071 -1.03532 D27 0.97781 0.00000 0.00000 -0.00087 -0.00087 0.97694 D28 -1.17630 -0.00001 0.00000 -0.00086 -0.00086 -1.17717 D29 0.97780 0.00000 0.00000 -0.00086 -0.00086 0.97694 D30 2.99022 -0.00001 0.00000 -0.00103 -0.00103 2.98919 D31 -1.59633 0.00000 0.00000 -0.00008 -0.00008 -1.59641 D32 0.33880 0.00001 0.00000 0.00035 0.00035 0.33915 D33 2.86567 0.00000 0.00000 -0.00056 -0.00056 2.86511 D34 1.16596 -0.00002 0.00000 -0.00094 -0.00094 1.16502 D35 3.10109 -0.00001 0.00000 -0.00051 -0.00051 3.10057 D36 -0.65523 -0.00002 0.00000 -0.00142 -0.00142 -0.65665 D37 1.59622 0.00000 0.00000 0.00019 0.00019 1.59641 D38 -0.33888 -0.00001 0.00000 -0.00027 -0.00027 -0.33915 D39 -2.86577 0.00000 0.00000 0.00066 0.00066 -2.86511 D40 -1.16606 0.00002 0.00000 0.00105 0.00105 -1.16502 D41 -3.10117 0.00001 0.00000 0.00059 0.00059 -3.10057 D42 0.65512 0.00002 0.00000 0.00152 0.00152 0.65665 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001379 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-1.563138D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4069 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4069 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0356 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0356 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4069 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4069 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0877 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.7502 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.7502 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.947 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.9096 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.7098 -DE/DX = 0.0 ! ! A6 A(1,3,11) 102.5765 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.2648 -DE/DX = 0.0 ! ! A8 A(4,3,11) 101.489 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.172 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.9106 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.7094 -DE/DX = 0.0 ! ! A12 A(1,6,14) 102.5738 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.2653 -DE/DX = 0.0 ! ! A14 A(7,6,14) 101.489 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.1732 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.7505 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.7505 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.9459 -DE/DX = 0.0 ! ! A19 A(3,11,9) 102.5761 -DE/DX = 0.0 ! ! A20 A(3,11,12) 101.4886 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.1723 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.91 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.7094 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.2652 -DE/DX = 0.0 ! ! A25 A(6,14,9) 102.5733 -DE/DX = 0.0 ! ! A26 A(6,14,15) 101.4887 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.1737 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.9109 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.7089 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.2656 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 19.4089 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.1871 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.4662 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.6773 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -37.5445 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 66.8022 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -19.4134 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.1935 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.4602 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.6818 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 37.5381 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -66.8081 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -53.8658 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.2869 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 67.4109 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.2868 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.2922 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.01 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 67.4113 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.0097 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -171.3119 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 53.8792 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 177.3002 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -67.3967 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 177.3001 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2789 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.0242 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -67.3972 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.0238 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 171.3269 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.4627 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 19.4117 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.1907 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 66.8046 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.6791 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -37.542 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 91.4568 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -19.4164 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.1968 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -66.8106 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.6838 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 37.5359 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437842 -0.000026 -0.269678 2 1 0 -1.839697 -0.000078 -1.283101 3 6 0 -0.985204 1.224165 0.255459 4 1 0 -1.327548 2.151335 -0.200929 5 1 0 -0.827751 1.306092 1.328601 6 6 0 -0.985168 -1.224152 0.255569 7 1 0 -1.327533 -2.151384 -0.200675 8 1 0 -0.827614 -1.305937 1.328706 9 6 0 1.437834 -0.000020 0.269697 10 1 0 1.839634 -0.000070 1.283143 11 6 0 0.985206 1.224160 -0.255467 12 1 0 1.327542 2.151341 0.200903 13 1 0 0.827758 1.306057 -1.328611 14 6 0 0.985178 -1.224141 -0.255576 15 1 0 1.327544 -2.151381 0.200651 16 1 0 0.827635 -1.305898 -1.328717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 C 1.406874 2.143851 0.000000 4 H 2.155283 2.462107 1.088638 0.000000 5 H 2.152359 3.090486 1.087721 1.817607 0.000000 6 C 1.406870 2.143848 2.448317 3.423379 2.752873 7 H 2.155289 2.462128 3.423387 4.302719 3.813477 8 H 2.152351 3.090488 2.752837 3.813456 2.612029 9 C 2.925823 3.626760 2.714764 3.535132 2.821362 10 H 3.626721 4.485876 3.245704 4.106343 2.970365 11 C 2.714773 3.245746 2.035574 2.492280 2.408900 12 H 3.535134 4.106370 2.492273 2.685325 2.575158 13 H 2.821371 2.970417 2.408903 2.575171 3.130732 14 C 2.714716 3.245621 3.183986 4.092130 3.492622 15 H 3.535095 4.106220 4.092202 5.071898 4.227492 16 H 2.821215 2.970169 3.492452 4.227195 4.077270 6 7 8 9 10 6 C 0.000000 7 H 1.088637 0.000000 8 H 1.087720 1.817610 0.000000 9 C 2.714708 3.535091 2.821201 0.000000 10 H 3.245580 4.106192 2.970114 1.090191 0.000000 11 C 3.183985 4.092195 3.492465 1.406871 2.143853 12 H 4.092135 5.071896 4.227222 2.155284 2.462123 13 H 3.492604 4.227460 4.077267 2.152352 3.090489 14 C 2.035567 2.492273 2.408912 1.406869 2.143852 15 H 2.492269 2.685237 2.575265 2.155292 2.462146 16 H 2.408921 2.575281 3.130774 2.152345 3.090492 11 12 13 14 15 11 C 0.000000 12 H 1.088638 0.000000 13 H 1.087720 1.817609 0.000000 14 C 2.448301 3.423370 2.752833 0.000000 15 H 3.423378 4.302722 3.813438 1.088637 0.000000 16 H 2.752796 3.813417 2.611955 1.087720 1.817613 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437842 -0.000024 -0.269678 2 1 0 -1.839697 -0.000076 -1.283101 3 6 0 -0.985203 1.224166 0.255459 4 1 0 -1.327546 2.151337 -0.200929 5 1 0 -0.827749 1.306093 1.328601 6 6 0 -0.985169 -1.224151 0.255569 7 1 0 -1.327535 -2.151382 -0.200675 8 1 0 -0.827615 -1.305936 1.328706 9 6 0 1.437834 -0.000021 0.269697 10 1 0 1.839634 -0.000072 1.283143 11 6 0 0.985207 1.224159 -0.255467 12 1 0 1.327544 2.151340 0.200903 13 1 0 0.827760 1.306056 -1.328611 14 6 0 0.985177 -1.224142 -0.255576 15 1 0 1.327542 -2.151382 0.200651 16 1 0 0.827634 -1.305899 -1.328717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4754533 3.9368647 2.4022421 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G|C6H10|HT1010|31-Oct-20 13|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g geom=connectivity||CH AIRBSLYP-OPTFREQFINAL||0,1|C,-1.437842,-0.000026,-0.269678|H,-1.839697 ,-0.000078,-1.283101|C,-0.985204,1.224165,0.255459|H,-1.327548,2.15133 5,-0.200929|H,-0.827751,1.306092,1.328601|C,-0.985168,-1.224152,0.2555 69|H,-1.327533,-2.151384,-0.200675|H,-0.827614,-1.305937,1.328706|C,1. 437834,-0.00002,0.269697|H,1.839634,-0.00007,1.283143|C,0.985206,1.224 16,-0.255467|H,1.327542,2.151341,0.200903|H,0.827758,1.306057,-1.32861 1|C,0.985178,-1.224141,-0.255576|H,1.327544,-2.151381,0.200651|H,0.827 635,-1.305898,-1.328717||Version=EM64W-G09RevD.01|State=1-A|HF=-234.50 54673|RMSD=4.702e-009|RMSF=2.793e-005|Dipole=0.000003,-0.0000257,-0.00 0003|Polar=0.,0.,0.,0.,0.,0.|Quadrupole=-3.2576622,1.9759664,1.2816958 ,-0.0000098,1.2825925,0.0000025|PG=C01 [X(C6H10)]||@ IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 18:34:08 2013. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G 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=6,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\Work\CHAIR-TRANSITIONSTATE-OPT+FREQ2.chk" ----------------------- CHAIRBSLYP-OPTFREQFINAL ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.437842,-0.000026,-0.269678 H,0,-1.839697,-0.000078,-1.283101 C,0,-0.985204,1.224165,0.255459 H,0,-1.327548,2.151335,-0.200929 H,0,-0.827751,1.306092,1.328601 C,0,-0.985168,-1.224152,0.255569 H,0,-1.327533,-2.151384,-0.200675 H,0,-0.827614,-1.305937,1.328706 C,0,1.437834,-0.00002,0.269697 H,0,1.839634,-0.00007,1.283143 C,0,0.985206,1.22416,-0.255467 H,0,1.327542,2.151341,0.200903 H,0,0.827758,1.306057,-1.328611 C,0,0.985178,-1.224141,-0.255576 H,0,1.327544,-2.151381,0.200651 H,0,0.827635,-1.305898,-1.328717 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4069 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4069 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0886 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0877 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0356 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0877 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0356 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4069 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4069 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0886 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0877 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0877 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.7502 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.7502 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.947 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.9096 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.7098 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 102.5765 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.2648 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 101.489 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.172 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.9106 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.7094 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 102.5738 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.2653 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 101.489 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.1732 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.7505 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.7505 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.9459 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 102.5761 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 101.4886 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.1723 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.91 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.7094 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.2652 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 102.5733 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 101.4887 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.1737 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.9109 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.7089 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.2656 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 19.4089 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.1871 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.4662 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.6773 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -37.5445 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 66.8022 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -19.4134 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.1935 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.4602 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.6818 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 37.5381 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -66.8081 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -53.8658 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.2869 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 67.4109 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.2868 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 59.2922 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.01 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 67.4113 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.0097 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -171.3119 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 53.8792 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 177.3002 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -67.3967 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) 177.3001 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -59.2789 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.0242 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) -67.3972 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.0238 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 171.3269 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -91.4627 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 19.4117 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.1907 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 66.8046 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.6791 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -37.542 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 91.4568 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -19.4164 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -164.1968 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -66.8106 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.6838 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 37.5359 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 -1.437842 -0.000026 -0.269678 2 1 0 -1.839697 -0.000078 -1.283101 3 6 0 -0.985204 1.224165 0.255459 4 1 0 -1.327548 2.151335 -0.200929 5 1 0 -0.827751 1.306092 1.328601 6 6 0 -0.985168 -1.224152 0.255569 7 1 0 -1.327533 -2.151384 -0.200675 8 1 0 -0.827614 -1.305937 1.328706 9 6 0 1.437834 -0.000020 0.269697 10 1 0 1.839634 -0.000070 1.283143 11 6 0 0.985206 1.224160 -0.255467 12 1 0 1.327542 2.151341 0.200903 13 1 0 0.827758 1.306057 -1.328611 14 6 0 0.985178 -1.224141 -0.255576 15 1 0 1.327544 -2.151381 0.200651 16 1 0 0.827635 -1.305898 -1.328717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 C 1.406874 2.143851 0.000000 4 H 2.155283 2.462107 1.088638 0.000000 5 H 2.152359 3.090486 1.087721 1.817607 0.000000 6 C 1.406870 2.143848 2.448317 3.423379 2.752873 7 H 2.155289 2.462128 3.423387 4.302719 3.813477 8 H 2.152351 3.090488 2.752837 3.813456 2.612029 9 C 2.925823 3.626760 2.714764 3.535132 2.821362 10 H 3.626721 4.485876 3.245704 4.106343 2.970365 11 C 2.714773 3.245746 2.035574 2.492280 2.408900 12 H 3.535134 4.106370 2.492273 2.685325 2.575158 13 H 2.821371 2.970417 2.408903 2.575171 3.130732 14 C 2.714716 3.245621 3.183986 4.092130 3.492622 15 H 3.535095 4.106220 4.092202 5.071898 4.227492 16 H 2.821215 2.970169 3.492452 4.227195 4.077270 6 7 8 9 10 6 C 0.000000 7 H 1.088637 0.000000 8 H 1.087720 1.817610 0.000000 9 C 2.714708 3.535091 2.821201 0.000000 10 H 3.245580 4.106192 2.970114 1.090191 0.000000 11 C 3.183985 4.092195 3.492465 1.406871 2.143853 12 H 4.092135 5.071896 4.227222 2.155284 2.462123 13 H 3.492604 4.227460 4.077267 2.152352 3.090489 14 C 2.035567 2.492273 2.408912 1.406869 2.143852 15 H 2.492269 2.685237 2.575265 2.155292 2.462146 16 H 2.408921 2.575281 3.130774 2.152345 3.090492 11 12 13 14 15 11 C 0.000000 12 H 1.088638 0.000000 13 H 1.087720 1.817609 0.000000 14 C 2.448301 3.423370 2.752833 0.000000 15 H 3.423378 4.302722 3.813438 1.088637 0.000000 16 H 2.752796 3.813417 2.611955 1.087720 1.817613 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437842 -0.000024 -0.269678 2 1 0 -1.839697 -0.000076 -1.283101 3 6 0 -0.985203 1.224166 0.255459 4 1 0 -1.327546 2.151337 -0.200929 5 1 0 -0.827749 1.306093 1.328601 6 6 0 -0.985169 -1.224151 0.255569 7 1 0 -1.327535 -2.151382 -0.200675 8 1 0 -0.827615 -1.305936 1.328706 9 6 0 1.437834 -0.000021 0.269697 10 1 0 1.839634 -0.000072 1.283143 11 6 0 0.985207 1.224159 -0.255467 12 1 0 1.327544 2.151340 0.200903 13 1 0 0.827760 1.306056 -1.328611 14 6 0 0.985177 -1.224142 -0.255576 15 1 0 1.327542 -2.151382 0.200651 16 1 0 0.827634 -1.305899 -1.328717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4754533 3.9368647 2.4022421 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8487585199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 6.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\Work\CHAIR-TRANSITIONSTATE-OPT+FREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -234.505467321 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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 canonical form, NReq=4749288. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D+02 7.57D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D+01 8.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-02 7.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 2.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-08 4.54D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-11 6.76D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 257 with 51 vectors. Isotropic polarizability for W= 0.000000 66.97 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18280 -10.18280 -10.18278 -10.18277 -10.16815 Alpha occ. eigenvalues -- -10.16814 -0.80639 -0.75369 -0.69784 -0.63534 Alpha occ. eigenvalues -- -0.55676 -0.54376 -0.47223 -0.45396 -0.43430 Alpha occ. eigenvalues -- -0.40686 -0.37416 -0.35972 -0.35794 -0.35365 Alpha occ. eigenvalues -- -0.33603 -0.25275 -0.19978 Alpha virt. eigenvalues -- -0.00238 0.04697 0.10969 0.11106 0.12960 Alpha virt. eigenvalues -- 0.14037 0.14946 0.15431 0.18823 0.18928 Alpha virt. eigenvalues -- 0.19796 0.19839 0.22206 0.31025 0.31531 Alpha virt. eigenvalues -- 0.35612 0.35828 0.52182 0.53328 0.54041 Alpha virt. eigenvalues -- 0.55068 0.57941 0.58696 0.61918 0.66414 Alpha virt. eigenvalues -- 0.66844 0.67398 0.68273 0.75718 0.75775 Alpha virt. eigenvalues -- 0.80368 0.82206 0.83408 0.85807 0.86431 Alpha virt. eigenvalues -- 0.88576 0.91686 0.95307 0.96655 0.98301 Alpha virt. eigenvalues -- 0.98899 0.99563 1.05803 1.14004 1.22310 Alpha virt. eigenvalues -- 1.23811 1.25204 1.28998 1.41565 1.51114 Alpha virt. eigenvalues -- 1.84570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889218 0.380854 0.522780 -0.028873 -0.037819 0.522780 2 H 0.380854 0.618055 -0.051070 -0.007033 0.005260 -0.051070 3 C 0.522780 -0.051070 5.102766 0.359138 0.378856 -0.054928 4 H -0.028873 -0.007033 0.359138 0.593987 -0.042275 0.005433 5 H -0.037819 0.005260 0.378856 -0.042275 0.588921 -0.007520 6 C 0.522780 -0.051070 -0.054928 0.005433 -0.007520 5.102771 7 H -0.028871 -0.007033 0.005433 -0.000210 -0.000066 0.359137 8 H -0.037821 0.005261 -0.007519 -0.000066 0.004520 0.378856 9 C -0.053781 -0.000455 -0.039110 0.002000 -0.007220 -0.039112 10 H -0.000455 0.000027 -0.000981 -0.000038 0.001395 -0.000983 11 C -0.039110 -0.000981 0.136443 -0.009090 -0.021103 -0.022149 12 H 0.002000 -0.000038 -0.009090 -0.000455 -0.001985 0.000540 13 H -0.007219 0.001395 -0.021102 -0.001985 0.002088 -0.000281 14 C -0.039112 -0.000983 -0.022149 0.000540 -0.000281 0.136442 15 H 0.002000 -0.000038 0.000540 -0.000002 -0.000033 -0.009090 16 H -0.007220 0.001396 -0.000281 -0.000033 0.000056 -0.021103 7 8 9 10 11 12 1 C -0.028871 -0.037821 -0.053781 -0.000455 -0.039110 0.002000 2 H -0.007033 0.005261 -0.000455 0.000027 -0.000981 -0.000038 3 C 0.005433 -0.007519 -0.039110 -0.000981 0.136443 -0.009090 4 H -0.000210 -0.000066 0.002000 -0.000038 -0.009090 -0.000455 5 H -0.000066 0.004520 -0.007220 0.001395 -0.021103 -0.001985 6 C 0.359137 0.378856 -0.039112 -0.000983 -0.022149 0.000540 7 H 0.593981 -0.042274 0.002000 -0.000038 0.000540 -0.000002 8 H -0.042274 0.588923 -0.007221 0.001396 -0.000281 -0.000033 9 C 0.002000 -0.007221 4.889217 0.380854 0.522781 -0.028873 10 H -0.000038 0.001396 0.380854 0.618054 -0.051070 -0.007033 11 C 0.000540 -0.000281 0.522781 -0.051070 5.102765 0.359139 12 H -0.000002 -0.000033 -0.028873 -0.007033 0.359139 0.593985 13 H -0.000033 0.000056 -0.037819 0.005260 0.378856 -0.042275 14 C -0.009090 -0.021105 0.522779 -0.051070 -0.054928 0.005433 15 H -0.000455 -0.001984 -0.028871 -0.007032 0.005433 -0.000210 16 H -0.001984 0.002089 -0.037821 0.005261 -0.007520 -0.000066 13 14 15 16 1 C -0.007219 -0.039112 0.002000 -0.007220 2 H 0.001395 -0.000983 -0.000038 0.001396 3 C -0.021102 -0.022149 0.000540 -0.000281 4 H -0.001985 0.000540 -0.000002 -0.000033 5 H 0.002088 -0.000281 -0.000033 0.000056 6 C -0.000281 0.136442 -0.009090 -0.021103 7 H -0.000033 -0.009090 -0.000455 -0.001984 8 H 0.000056 -0.021105 -0.001984 0.002089 9 C -0.037819 0.522779 -0.028871 -0.037821 10 H 0.005260 -0.051070 -0.007032 0.005261 11 C 0.378856 -0.054928 0.005433 -0.007520 12 H -0.042275 0.005433 -0.000210 -0.000066 13 H 0.588919 -0.007520 -0.000066 0.004521 14 C -0.007520 5.102773 0.359137 0.378855 15 H -0.000066 0.359137 0.593980 -0.042274 16 H 0.004521 0.378855 -0.042274 0.588922 Mulliken charges: 1 1 C -0.039350 2 H 0.106454 3 C -0.299726 4 H 0.128963 5 H 0.137206 6 C -0.299723 7 H 0.128966 8 H 0.137205 9 C -0.039345 10 H 0.106454 11 C -0.299726 12 H 0.128964 13 H 0.137206 14 C -0.299723 15 H 0.128967 16 H 0.137205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.067105 3 C -0.033556 6 C -0.033551 9 C 0.067109 11 C -0.033555 14 C -0.033551 APT charges: 1 1 C -0.178530 2 H 0.010551 3 C 0.103146 4 H 0.001719 5 H -0.020879 6 C 0.103146 7 H 0.001726 8 H -0.020881 9 C -0.178536 10 H 0.010554 11 C 0.103145 12 H 0.001721 13 H -0.020877 14 C 0.103145 15 H 0.001728 16 H -0.020880 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.167979 3 C 0.083987 6 C 0.083992 9 C -0.167982 11 C 0.083989 14 C 0.083994 Electronic spatial extent (au): = 581.3304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6014 YY= -35.5620 ZZ= -36.4958 XY= 0.0000 XZ= 1.7251 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3817 YY= 2.6577 ZZ= 1.7239 XY= 0.0000 XZ= 1.7251 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0006 ZZZ= 0.0001 XYY= 0.0001 XXY= -0.0004 XXZ= -0.0002 XZZ= 0.0001 YZZ= 0.0004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -400.3231 YYYY= -322.0393 ZZZZ= -91.9930 XXXY= 0.0000 XXXZ= 10.9800 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.6429 ZZZY= 0.0000 XXYY= -113.9012 XXZZ= -75.1051 YYZZ= -71.0164 XXYZ= 0.0000 YYXZ= 3.3013 ZZXY= 0.0000 N-N= 2.288487585199D+02 E-N=-1.000567952220D+03 KE= 2.330642235128D+02 Exact polarizability: 71.106 0.000 76.861 6.015 0.000 52.938 Approx polarizability: 124.125 0.000 122.346 14.089 0.000 76.194 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -561.9526 -0.0002 0.0005 0.0007 19.7883 22.7908 Low frequencies --- 39.8224 192.1385 259.6070 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.9618167 1.7199776 0.4720187 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 -- -561.9526 192.1385 259.5798 Red. masses -- 10.2959 2.1910 7.9936 Frc consts -- 1.9156 0.0477 0.3173 IR Inten -- 0.0407 0.7378 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.15 0.00 0.00 2 1 0.00 -0.01 0.00 0.00 0.21 0.00 0.15 0.00 0.00 3 6 0.45 0.03 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 4 1 0.15 -0.02 0.00 0.01 0.05 0.33 0.24 -0.02 -0.03 5 1 -0.12 0.03 0.02 0.16 -0.20 0.15 0.14 0.04 -0.03 6 6 -0.45 0.03 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 7 1 -0.15 -0.02 0.00 -0.01 0.05 -0.33 0.24 0.02 -0.03 8 1 0.12 0.03 -0.02 -0.16 -0.20 -0.15 0.14 -0.04 -0.03 9 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.15 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.21 0.00 -0.15 0.00 0.00 11 6 -0.45 0.03 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 12 1 -0.15 -0.02 0.00 -0.01 0.05 -0.33 -0.24 -0.02 0.03 13 1 0.12 0.03 -0.02 -0.16 -0.20 -0.15 -0.14 0.04 0.03 14 6 0.45 0.03 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 15 1 0.15 -0.02 0.00 0.01 0.05 0.33 -0.24 0.02 0.03 16 1 -0.12 0.03 0.02 0.16 -0.20 0.15 -0.14 -0.04 0.03 4 5 6 A A A Frequencies -- 380.8276 382.6120 449.2216 Red. masses -- 4.3005 1.9521 1.7955 Frc consts -- 0.3675 0.1684 0.2135 IR Inten -- 0.0000 3.3922 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.08 0.00 0.14 -0.03 0.00 0.11 2 1 0.00 0.10 0.00 -0.37 0.00 0.26 -0.17 0.00 0.16 3 6 -0.19 0.17 0.04 0.04 0.05 -0.06 -0.01 0.08 -0.07 4 1 -0.16 0.14 -0.05 -0.03 -0.02 -0.16 -0.06 -0.04 -0.27 5 1 -0.26 0.23 0.04 0.18 0.24 -0.10 -0.03 0.34 -0.08 6 6 0.19 0.17 -0.04 0.04 -0.05 -0.06 -0.01 -0.08 -0.07 7 1 0.16 0.14 0.05 -0.03 0.02 -0.16 -0.06 0.04 -0.27 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.10 -0.03 -0.34 -0.08 9 6 0.00 -0.12 0.00 -0.08 0.00 0.14 0.03 0.00 -0.11 10 1 0.00 -0.10 0.00 -0.37 0.00 0.26 0.17 0.00 -0.16 11 6 -0.19 -0.17 0.04 0.04 -0.05 -0.06 0.01 0.08 0.07 12 1 -0.16 -0.14 -0.05 -0.03 0.02 -0.16 0.06 -0.04 0.27 13 1 -0.26 -0.23 0.04 0.18 -0.24 -0.10 0.02 0.34 0.08 14 6 0.19 -0.17 -0.04 0.04 0.05 -0.06 0.01 -0.08 0.07 15 1 0.16 -0.14 0.05 -0.03 -0.02 -0.16 0.06 0.04 0.27 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.10 0.02 -0.34 0.08 7 8 9 A A A Frequencies -- 487.3045 511.4916 790.8452 Red. masses -- 1.5437 2.6656 1.3784 Frc consts -- 0.2160 0.4109 0.5079 IR Inten -- 0.7454 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.23 0.00 0.03 -0.11 0.00 0.05 2 1 0.36 0.00 -0.07 0.57 0.00 -0.11 0.42 0.00 -0.16 3 6 -0.05 0.07 0.00 -0.04 0.06 0.07 0.01 -0.03 0.02 4 1 0.00 -0.03 -0.24 -0.05 -0.01 -0.06 0.30 -0.01 -0.16 5 1 -0.20 0.27 0.01 -0.09 0.16 0.07 -0.14 0.06 0.04 6 6 -0.05 -0.07 0.00 -0.04 -0.06 0.07 0.01 0.03 0.02 7 1 0.00 0.03 -0.24 -0.05 0.01 -0.06 0.30 0.01 -0.16 8 1 -0.20 -0.27 0.01 -0.09 -0.16 0.07 -0.14 -0.06 0.04 9 6 0.10 0.00 0.04 -0.23 0.00 -0.03 0.11 0.00 -0.05 10 1 0.36 0.00 -0.07 -0.57 0.00 0.11 -0.42 0.00 0.16 11 6 -0.05 -0.07 0.00 0.04 0.06 -0.07 -0.01 -0.03 -0.02 12 1 0.00 0.03 -0.24 0.05 -0.01 0.06 -0.30 -0.01 0.16 13 1 -0.20 -0.27 0.01 0.09 0.16 -0.07 0.14 0.06 -0.04 14 6 -0.05 0.07 0.00 0.04 -0.06 -0.07 -0.01 0.03 -0.02 15 1 0.00 -0.03 -0.24 0.05 0.01 0.06 -0.30 0.01 0.16 16 1 -0.20 0.27 0.01 0.09 -0.16 -0.07 0.14 -0.06 -0.04 10 11 12 A A A Frequencies -- 808.2941 830.6762 885.5203 Red. masses -- 1.6602 1.1412 1.1050 Frc consts -- 0.6391 0.4640 0.5105 IR Inten -- 130.5746 0.0000 27.3935 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 -0.02 0.00 -0.02 0.00 0.00 -0.04 0.00 2 1 -0.33 0.00 0.17 0.00 0.06 0.00 0.00 -0.12 0.00 3 6 -0.04 0.03 0.00 0.02 -0.03 0.04 0.00 0.03 -0.01 4 1 -0.36 -0.03 0.12 0.22 -0.10 -0.25 -0.43 -0.01 0.20 5 1 0.13 -0.03 -0.03 -0.29 0.18 0.07 -0.11 -0.08 0.02 6 6 -0.04 -0.03 0.00 -0.02 -0.03 -0.04 0.00 0.03 0.01 7 1 -0.36 0.03 0.12 -0.22 -0.10 0.25 0.43 -0.01 -0.20 8 1 0.13 0.03 -0.03 0.29 0.18 -0.07 0.11 -0.08 -0.02 9 6 0.15 0.00 -0.02 0.00 0.02 0.00 0.00 -0.04 0.00 10 1 -0.33 0.00 0.17 0.00 -0.06 0.00 0.00 -0.12 0.00 11 6 -0.04 -0.03 0.00 0.02 0.03 0.04 0.00 0.03 0.01 12 1 -0.36 0.03 0.12 0.22 0.10 -0.25 0.43 -0.01 -0.20 13 1 0.13 0.03 -0.03 -0.29 -0.18 0.07 0.11 -0.08 -0.02 14 6 -0.04 0.03 0.00 -0.02 0.03 -0.04 0.00 0.03 -0.01 15 1 -0.36 -0.03 0.12 -0.22 0.10 0.25 -0.43 -0.01 0.20 16 1 0.13 -0.03 -0.03 0.29 -0.18 -0.07 -0.11 -0.08 0.02 13 14 15 A A A Frequencies -- 943.8805 1000.6831 1002.4073 Red. masses -- 1.2834 1.6096 1.1734 Frc consts -- 0.6737 0.9496 0.6947 IR Inten -- 0.0362 0.0000 32.9550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.01 -0.04 0.00 0.04 2 1 0.00 0.17 0.00 0.34 0.00 -0.17 0.46 0.00 -0.16 3 6 0.01 0.00 0.08 0.03 0.09 -0.02 -0.01 0.04 -0.03 4 1 -0.10 -0.16 -0.18 -0.27 0.12 0.25 -0.17 0.07 0.17 5 1 -0.28 0.27 0.10 -0.10 -0.08 0.02 0.24 -0.06 -0.05 6 6 -0.01 0.00 -0.08 0.03 -0.09 -0.02 -0.01 -0.04 -0.03 7 1 0.10 -0.16 0.18 -0.27 -0.12 0.25 -0.17 -0.07 0.17 8 1 0.27 0.27 -0.10 -0.10 0.08 0.02 0.24 0.06 -0.05 9 6 0.00 -0.02 0.00 0.10 0.00 -0.01 -0.04 0.00 0.04 10 1 0.00 0.17 0.00 -0.34 0.00 0.17 0.46 0.00 -0.16 11 6 -0.01 0.00 -0.08 -0.03 0.09 0.02 -0.01 -0.04 -0.03 12 1 0.10 -0.16 0.18 0.27 0.12 -0.25 -0.17 -0.07 0.17 13 1 0.28 0.27 -0.10 0.10 -0.08 -0.02 0.24 0.06 -0.05 14 6 0.01 0.00 0.08 -0.03 -0.09 0.02 -0.01 0.04 -0.03 15 1 -0.10 -0.16 -0.18 0.27 -0.12 -0.25 -0.17 0.07 0.17 16 1 -0.27 0.27 0.10 0.10 0.08 -0.02 0.24 -0.06 -0.05 16 17 18 A A A Frequencies -- 1009.2466 1035.8500 1050.5843 Red. masses -- 1.0590 1.0267 1.6983 Frc consts -- 0.6355 0.6490 1.1044 IR Inten -- 0.0000 0.8551 0.1469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 2 1 0.00 0.26 0.00 0.00 0.17 0.00 0.18 0.00 -0.02 3 6 0.01 -0.01 0.03 0.01 -0.01 -0.01 0.03 -0.12 -0.01 4 1 -0.26 -0.17 -0.10 -0.20 -0.12 -0.07 -0.32 -0.30 -0.13 5 1 0.21 0.26 -0.02 0.37 0.18 -0.08 -0.08 0.05 -0.01 6 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.01 0.03 0.12 -0.01 7 1 0.26 -0.17 0.10 0.20 -0.12 0.07 -0.32 0.30 -0.13 8 1 -0.21 0.26 0.02 -0.37 0.18 0.08 -0.08 -0.05 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 10 1 0.00 -0.26 0.00 0.00 0.17 0.00 0.18 0.00 -0.02 11 6 0.01 0.01 0.03 -0.01 -0.01 0.01 0.03 0.12 -0.01 12 1 -0.26 0.17 -0.10 0.20 -0.12 0.07 -0.32 0.30 -0.13 13 1 0.21 -0.26 -0.02 -0.37 0.18 0.08 -0.08 -0.05 -0.01 14 6 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.03 -0.12 -0.01 15 1 0.26 0.17 0.10 -0.20 -0.12 -0.07 -0.32 -0.30 -0.13 16 1 -0.21 -0.26 0.02 0.37 0.18 -0.08 -0.08 0.05 -0.01 19 20 21 A A A Frequencies -- 1058.6923 1112.4578 1126.0019 Red. masses -- 1.3285 1.1848 1.2352 Frc consts -- 0.8773 0.8639 0.9227 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 0.05 0.00 0.01 -0.31 0.00 0.09 0.00 -0.03 0.00 3 6 0.02 -0.08 0.00 0.02 0.04 0.04 0.07 0.02 -0.02 4 1 -0.34 -0.25 -0.07 0.10 0.07 0.02 -0.33 -0.07 0.09 5 1 -0.23 0.03 0.03 -0.41 0.00 0.12 -0.34 -0.06 0.05 6 6 0.02 0.08 0.00 0.02 -0.04 0.04 -0.07 0.02 0.02 7 1 -0.34 0.25 -0.07 0.10 -0.07 0.02 0.33 -0.07 -0.09 8 1 -0.23 -0.03 0.03 -0.41 0.00 0.12 0.34 -0.06 -0.05 9 6 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.05 0.00 -0.01 0.31 0.00 -0.09 0.00 0.03 0.00 11 6 -0.02 -0.08 0.00 -0.02 0.04 -0.04 0.07 -0.02 -0.02 12 1 0.34 -0.25 0.07 -0.10 0.07 -0.02 -0.33 0.07 0.09 13 1 0.23 0.03 -0.03 0.41 0.00 -0.12 -0.34 0.06 0.05 14 6 -0.02 0.08 0.00 -0.02 -0.04 -0.04 -0.07 -0.02 0.02 15 1 0.34 0.25 0.07 -0.10 -0.07 -0.02 0.33 0.07 -0.09 16 1 0.23 -0.03 -0.03 0.41 0.00 -0.12 0.34 0.06 -0.05 22 23 24 A A A Frequencies -- 1152.2745 1287.1843 1287.4564 Red. masses -- 1.4037 1.4204 1.9928 Frc consts -- 1.0981 1.3866 1.9461 IR Inten -- 2.5082 0.8946 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.09 0.00 0.07 0.00 0.15 2 1 0.04 0.00 -0.01 0.00 0.56 0.00 0.05 -0.01 0.17 3 6 -0.07 -0.06 0.03 0.00 -0.05 -0.06 -0.03 -0.02 -0.08 4 1 0.20 -0.06 -0.16 -0.09 -0.08 -0.03 0.11 0.08 0.05 5 1 0.40 0.09 -0.07 -0.16 -0.20 -0.03 -0.17 -0.40 -0.03 6 6 -0.07 0.06 0.03 0.00 -0.05 0.05 -0.03 0.02 -0.08 7 1 0.20 0.06 -0.16 0.10 -0.08 0.03 0.11 -0.08 0.05 8 1 0.40 -0.09 -0.07 0.16 -0.20 0.03 -0.18 0.40 -0.03 9 6 0.03 0.00 -0.01 0.00 0.09 0.00 -0.07 0.00 -0.15 10 1 0.04 0.00 -0.01 0.00 0.56 0.00 -0.05 -0.01 -0.17 11 6 -0.07 0.06 0.03 0.00 -0.05 0.06 0.03 -0.02 0.08 12 1 0.20 0.06 -0.16 0.09 -0.08 0.03 -0.11 0.08 -0.05 13 1 0.40 -0.09 -0.07 0.16 -0.20 0.03 0.17 -0.40 0.03 14 6 -0.07 -0.06 0.03 0.00 -0.05 -0.05 0.03 0.02 0.08 15 1 0.20 -0.06 -0.16 -0.10 -0.08 -0.03 -0.11 -0.08 -0.05 16 1 0.40 0.09 -0.07 -0.16 -0.20 -0.03 0.18 0.40 0.03 25 26 27 A A A Frequencies -- 1310.2124 1323.9536 1467.2924 Red. masses -- 2.0776 1.2783 1.4113 Frc consts -- 2.1013 1.3202 1.7902 IR Inten -- 1.0360 0.0000 2.3309 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.15 0.00 -0.06 0.00 0.00 0.13 0.00 2 1 0.05 0.00 0.17 0.00 -0.63 0.00 0.00 -0.45 0.00 3 6 -0.05 -0.03 -0.08 0.03 0.04 0.05 0.02 -0.01 0.02 4 1 0.19 0.07 -0.01 -0.04 0.02 0.05 -0.11 -0.20 -0.24 5 1 -0.11 -0.39 -0.05 0.07 0.19 0.04 0.02 -0.18 0.02 6 6 -0.05 0.03 -0.08 -0.03 0.04 -0.05 -0.02 -0.01 -0.02 7 1 0.19 -0.07 -0.01 0.04 0.02 -0.05 0.11 -0.20 0.24 8 1 -0.11 0.39 -0.05 -0.07 0.19 -0.04 -0.02 -0.18 -0.02 9 6 0.08 0.00 0.15 0.00 0.06 0.00 0.00 0.13 0.00 10 1 0.05 0.00 0.17 0.00 0.63 0.00 0.00 -0.45 0.00 11 6 -0.05 0.03 -0.08 0.03 -0.04 0.05 -0.02 -0.01 -0.02 12 1 0.19 -0.07 -0.01 -0.04 -0.02 0.05 0.11 -0.20 0.24 13 1 -0.11 0.39 -0.05 0.07 -0.19 0.04 -0.02 -0.18 -0.02 14 6 -0.05 -0.03 -0.08 -0.03 -0.04 -0.05 0.02 -0.01 0.02 15 1 0.19 0.07 -0.01 0.04 -0.02 -0.05 -0.11 -0.20 -0.24 16 1 -0.11 -0.39 -0.05 -0.07 -0.19 -0.04 0.02 -0.18 0.02 28 29 30 A A A Frequencies -- 1493.2861 1560.4184 1560.6245 Red. masses -- 1.2192 1.2431 1.2290 Frc consts -- 1.6018 1.7833 1.7636 IR Inten -- 0.0000 7.8928 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.02 0.00 -0.02 0.02 0.00 0.02 2 1 0.00 0.26 0.00 -0.01 0.00 -0.03 0.02 0.00 0.03 3 6 0.01 0.00 -0.02 0.01 0.06 0.03 -0.01 -0.06 -0.03 4 1 0.07 0.19 0.30 -0.07 -0.15 -0.32 0.06 0.15 0.33 5 1 -0.08 0.27 -0.01 0.08 -0.32 0.05 -0.08 0.32 -0.05 6 6 -0.01 0.00 0.02 0.01 -0.06 0.03 -0.01 0.06 -0.03 7 1 -0.07 0.19 -0.30 -0.07 0.15 -0.32 0.06 -0.15 0.33 8 1 0.08 0.27 0.01 0.08 0.32 0.05 -0.08 -0.32 -0.05 9 6 0.00 0.09 0.00 -0.02 0.00 -0.02 -0.02 0.00 -0.02 10 1 0.00 -0.26 0.00 -0.01 0.00 -0.03 -0.02 0.00 -0.03 11 6 0.01 0.00 -0.02 0.01 -0.06 0.03 0.01 -0.06 0.03 12 1 0.07 -0.19 0.30 -0.07 0.15 -0.32 -0.06 0.15 -0.33 13 1 -0.08 -0.27 -0.01 0.08 0.32 0.05 0.08 0.32 0.05 14 6 -0.01 0.00 0.02 0.01 0.06 0.03 0.01 0.06 0.03 15 1 -0.07 -0.19 -0.30 -0.07 -0.15 -0.32 -0.06 -0.15 -0.33 16 1 0.08 -0.27 0.01 0.08 -0.32 0.05 0.08 -0.32 0.05 31 32 33 A A A Frequencies -- 1563.9342 1618.1099 3137.1572 Red. masses -- 1.6235 3.0243 1.0596 Frc consts -- 2.3395 4.6655 6.1444 IR Inten -- 0.3783 0.0000 27.9331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.23 0.00 0.01 0.00 0.02 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 -0.11 0.00 -0.28 3 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.01 4 1 -0.01 0.07 0.28 -0.03 0.00 -0.21 0.11 -0.30 0.16 5 1 -0.11 0.34 -0.04 0.04 -0.31 0.07 -0.05 -0.01 -0.28 6 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 -0.03 0.01 7 1 0.01 0.07 -0.28 0.03 0.00 0.21 0.11 0.29 0.15 8 1 0.11 0.34 0.04 -0.04 -0.31 -0.07 -0.05 0.01 -0.27 9 6 0.00 0.11 0.00 0.00 0.23 0.00 0.01 0.00 0.02 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 -0.11 0.00 -0.28 11 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.01 12 1 0.01 0.07 -0.28 -0.03 0.00 -0.21 0.11 0.30 0.16 13 1 0.11 0.34 0.04 0.04 0.31 0.07 -0.05 0.01 -0.28 14 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.03 0.01 15 1 -0.01 0.07 0.28 0.03 0.00 0.21 0.11 -0.29 0.15 16 1 -0.11 0.34 -0.04 -0.04 0.31 -0.07 -0.05 -0.01 -0.27 34 35 36 A A A Frequencies -- 3137.3029 3140.1137 3141.1847 Red. masses -- 1.0584 1.0626 1.0571 Frc consts -- 6.1379 6.1732 6.1453 IR Inten -- 0.0082 0.0002 49.5574 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.15 0.00 0.37 0.00 0.00 0.00 3 6 0.00 -0.03 -0.02 0.00 -0.03 -0.01 0.00 0.03 0.02 4 1 -0.11 0.30 -0.16 -0.10 0.27 -0.14 0.11 -0.29 0.15 5 1 0.06 0.02 0.34 0.05 0.01 0.25 -0.06 -0.02 -0.35 6 6 0.00 -0.03 0.02 0.00 0.02 -0.01 0.00 0.03 -0.02 7 1 0.11 0.31 0.16 -0.10 -0.27 -0.14 -0.11 -0.29 -0.16 8 1 -0.06 0.02 -0.35 0.05 -0.01 0.25 0.06 -0.02 0.35 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.15 0.00 -0.37 0.00 0.00 0.00 11 6 0.00 0.03 -0.02 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 -0.11 -0.30 -0.16 0.10 0.27 0.14 -0.11 -0.29 -0.15 13 1 0.06 -0.02 0.34 -0.05 0.01 -0.25 0.06 -0.02 0.35 14 6 0.00 0.03 0.02 0.00 0.02 0.01 0.00 0.03 0.02 15 1 0.11 -0.31 0.16 0.10 -0.27 0.14 0.11 -0.29 0.16 16 1 -0.06 -0.02 -0.35 -0.05 -0.01 -0.25 -0.06 -0.02 -0.35 37 38 39 A A A Frequencies -- 3150.2509 3152.0889 3214.9454 Red. masses -- 1.0869 1.0833 1.1139 Frc consts -- 6.3554 6.3416 6.7835 IR Inten -- 23.7449 0.0000 12.6787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 4 1 0.03 -0.08 0.04 0.04 -0.12 0.06 -0.11 0.31 -0.15 5 1 -0.04 -0.01 -0.22 -0.05 -0.02 -0.26 -0.06 -0.03 -0.34 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 0.03 0.08 0.04 0.04 0.12 0.06 0.11 0.31 0.15 8 1 -0.04 0.01 -0.22 -0.05 0.02 -0.26 0.05 -0.03 0.34 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.57 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.03 0.08 0.04 -0.04 -0.12 -0.06 0.11 0.31 0.15 13 1 -0.04 0.01 -0.22 0.05 -0.02 0.26 0.05 -0.03 0.34 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.03 -0.08 0.04 -0.04 0.12 -0.06 -0.11 0.31 -0.15 16 1 -0.04 -0.01 -0.22 0.05 0.02 0.26 -0.05 -0.03 -0.34 40 41 42 A A A Frequencies -- 3219.3436 3219.4622 3222.8668 Red. masses -- 1.1139 1.1132 1.1121 Frc consts -- 6.8020 6.7984 6.8055 IR Inten -- 0.0000 0.0000 64.0995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.05 0.00 0.14 0.00 0.00 0.00 -0.06 0.00 -0.14 3 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 4 1 0.11 -0.31 0.15 0.10 -0.29 0.14 -0.10 0.29 -0.14 5 1 0.06 0.03 0.34 0.05 0.03 0.35 -0.05 -0.03 -0.34 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 7 1 0.11 0.30 0.14 -0.11 -0.30 -0.14 -0.10 -0.29 -0.14 8 1 0.05 -0.03 0.32 -0.05 0.03 -0.36 -0.05 0.03 -0.34 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.05 0.00 -0.14 0.00 0.00 0.00 -0.06 0.00 -0.14 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.10 -0.30 -0.14 0.11 0.30 0.15 -0.10 -0.29 -0.14 13 1 -0.05 0.03 -0.32 0.05 -0.03 0.36 -0.05 0.03 -0.34 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.11 0.31 -0.15 -0.10 0.29 -0.14 -0.10 0.29 -0.14 16 1 -0.06 -0.03 -0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.34 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 403.25328 458.42093 751.27364 X 0.99990 0.00000 0.01414 Y 0.00000 1.00000 0.00000 Z -0.01414 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21479 0.18894 0.11529 Rotational constants (GHZ): 4.47545 3.93686 2.40224 1 imaginary frequencies ignored. Zero-point vibrational energy 374896.4 (Joules/Mol) 89.60238 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 276.44 373.48 547.93 550.49 646.33 (Kelvin) 701.12 735.92 1137.85 1162.95 1195.16 1274.06 1358.03 1439.76 1442.24 1452.08 1490.36 1511.55 1523.22 1600.58 1620.06 1657.86 1851.97 1852.36 1885.10 1904.87 2111.10 2148.50 2245.09 2245.39 2250.15 2328.10 4513.66 4513.87 4517.92 4519.46 4532.50 4535.15 4625.58 4631.91 4632.08 4636.98 Zero-point correction= 0.142790 (Hartree/Particle) Thermal correction to Energy= 0.148705 Thermal correction to Enthalpy= 0.149649 Thermal correction to Gibbs Free Energy= 0.113861 Sum of electronic and zero-point Energies= -234.362677 Sum of electronic and thermal Energies= -234.356763 Sum of electronic and thermal Enthalpies= -234.355818 Sum of electronic and thermal Free Energies= -234.391606 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.314 23.157 75.322 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.432 Vibrational 91.536 17.195 9.761 Vibration 1 0.634 1.851 2.207 Vibration 2 0.668 1.747 1.665 Vibration 3 0.751 1.511 1.036 Vibration 4 0.752 1.507 1.029 Vibration 5 0.808 1.363 0.798 Vibration 6 0.843 1.278 0.691 Vibration 7 0.867 1.225 0.630 Q Log10(Q) Ln(Q) Total Bot 0.424304D-52 -52.372323 -120.591729 Total V=0 0.202582D+14 13.306601 30.639581 Vib (Bot) 0.108821D-64 -64.963287 -149.583495 Vib (Bot) 1 0.104083D+01 0.017381 0.040020 Vib (Bot) 2 0.748409D+00 -0.125861 -0.289806 Vib (Bot) 3 0.474495D+00 -0.323768 -0.745504 Vib (Bot) 4 0.471691D+00 -0.326342 -0.751431 Vib (Bot) 5 0.381984D+00 -0.417954 -0.962376 Vib (Bot) 6 0.341051D+00 -0.467181 -1.075724 Vib (Bot) 7 0.318030D+00 -0.497532 -1.145611 Vib (V=0) 0.519562D+01 0.715637 1.647815 Vib (V=0) 1 0.165470D+01 0.218719 0.503619 Vib (V=0) 2 0.140006D+01 0.146148 0.336518 Vib (V=0) 3 0.118931D+01 0.075294 0.173372 Vib (V=0) 4 0.118738D+01 0.074590 0.171750 Vib (V=0) 5 0.112922D+01 0.052777 0.121523 Vib (V=0) 6 0.110524D+01 0.043457 0.100063 Vib (V=0) 7 0.109257D+01 0.038450 0.088536 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.133403D+06 5.125167 11.801132 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068680 0.000002836 0.000069258 2 1 -0.000006718 -0.000000221 -0.000005966 3 6 0.000029916 0.000029500 -0.000044206 4 1 -0.000004719 0.000010085 0.000004640 5 1 0.000001888 0.000011049 0.000016201 6 6 0.000030290 -0.000030673 -0.000046161 7 1 -0.000004569 -0.000010172 0.000003744 8 1 0.000000892 -0.000012456 0.000016682 9 6 0.000068659 0.000001339 -0.000070228 10 1 0.000008064 -0.000000249 0.000004447 11 6 -0.000031205 0.000031178 0.000045571 12 1 0.000004389 0.000010424 -0.000004413 13 1 -0.000001237 0.000011624 -0.000016848 14 6 -0.000030457 -0.000031140 0.000047371 15 1 0.000003958 -0.000010130 -0.000003602 16 1 -0.000000473 -0.000012994 -0.000016491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070228 RMS 0.000027934 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048537 RMS 0.000013634 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 --- -0.03954 0.00462 0.00752 0.00990 0.01219 Eigenvalues --- 0.01560 0.02514 0.02591 0.03838 0.03963 Eigenvalues --- 0.04293 0.04388 0.05277 0.05413 0.05413 Eigenvalues --- 0.05788 0.05827 0.05925 0.06092 0.07064 Eigenvalues --- 0.07200 0.07451 0.08441 0.10935 0.12160 Eigenvalues --- 0.13943 0.14731 0.15711 0.35043 0.35126 Eigenvalues --- 0.35338 0.35518 0.35591 0.35698 0.35735 Eigenvalues --- 0.35788 0.35847 0.35936 0.36119 0.42553 Eigenvalues --- 0.46313 0.48486 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D35 D10 1 -0.56650 0.56650 -0.10771 -0.10770 -0.10770 D4 D2 D33 D8 D39 1 -0.10769 0.10757 0.10756 0.10755 0.10754 Angle between quadratic step and forces= 63.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039731 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 0.00001 0.00000 0.00006 0.00006 2.06022 R2 2.65861 0.00005 0.00000 0.00019 0.00019 2.65879 R3 2.65860 0.00005 0.00000 0.00019 0.00019 2.65879 R4 2.05723 0.00001 0.00000 0.00005 0.00005 2.05728 R5 2.05550 0.00001 0.00000 0.00006 0.00006 2.05556 R6 3.84668 0.00001 0.00000 -0.00143 -0.00143 3.84525 R7 2.05723 0.00001 0.00000 0.00005 0.00005 2.05728 R8 2.05549 0.00001 0.00000 0.00007 0.00007 2.05556 R9 3.84666 0.00001 0.00000 -0.00142 -0.00142 3.84525 R10 2.06016 0.00001 0.00000 0.00006 0.00006 2.06022 R11 2.65860 0.00005 0.00000 0.00019 0.00019 2.65879 R12 2.65860 0.00005 0.00000 0.00020 0.00020 2.65879 R13 2.05723 0.00001 0.00000 0.00005 0.00005 2.05728 R14 2.05549 0.00001 0.00000 0.00007 0.00007 2.05556 R15 2.05723 0.00001 0.00000 0.00005 0.00005 2.05728 R16 2.05549 0.00001 0.00000 0.00006 0.00006 2.05556 A1 2.05513 -0.00001 0.00000 -0.00023 -0.00023 2.05490 A2 2.05513 -0.00001 0.00000 -0.00023 -0.00023 2.05490 A3 2.11092 0.00001 0.00000 0.00017 0.00017 2.11110 A4 2.07536 0.00001 0.00000 -0.00022 -0.00022 2.07514 A5 2.07188 -0.00001 0.00000 -0.00002 -0.00002 2.07185 A6 1.79030 0.00001 0.00000 0.00041 0.00041 1.79071 A7 1.97684 0.00000 0.00000 -0.00023 -0.00023 1.97662 A8 1.77132 0.00000 0.00000 0.00020 0.00020 1.77151 A9 1.67852 0.00000 0.00000 0.00019 0.00019 1.67871 A10 2.07538 0.00001 0.00000 -0.00024 -0.00024 2.07514 A11 2.07187 -0.00001 0.00000 -0.00002 -0.00002 2.07185 A12 1.79025 0.00001 0.00000 0.00046 0.00046 1.79071 A13 1.97685 0.00000 0.00000 -0.00024 -0.00024 1.97662 A14 1.77132 0.00000 0.00000 0.00020 0.00020 1.77151 A15 1.67854 0.00000 0.00000 0.00017 0.00017 1.67871 A16 2.05513 -0.00001 0.00000 -0.00023 -0.00023 2.05490 A17 2.05513 -0.00001 0.00000 -0.00023 -0.00023 2.05490 A18 2.11090 0.00001 0.00000 0.00019 0.00019 2.11110 A19 1.79029 0.00001 0.00000 0.00042 0.00042 1.79071 A20 1.77131 0.00000 0.00000 0.00020 0.00020 1.77151 A21 1.67852 0.00000 0.00000 0.00018 0.00018 1.67871 A22 2.07537 0.00001 0.00000 -0.00023 -0.00023 2.07514 A23 2.07187 -0.00001 0.00000 -0.00002 -0.00002 2.07185 A24 1.97685 0.00000 0.00000 -0.00023 -0.00023 1.97662 A25 1.79024 0.00001 0.00000 0.00047 0.00047 1.79071 A26 1.77131 0.00000 0.00000 0.00020 0.00020 1.77151 A27 1.67855 -0.00001 0.00000 0.00016 0.00016 1.67871 A28 2.07539 0.00001 0.00000 -0.00024 -0.00024 2.07514 A29 2.07186 -0.00001 0.00000 -0.00001 -0.00001 2.07185 A30 1.97686 0.00000 0.00000 -0.00024 -0.00024 1.97662 D1 0.33875 0.00001 0.00000 0.00040 0.00040 0.33915 D2 2.86561 0.00000 0.00000 -0.00050 -0.00050 2.86511 D3 -1.59639 0.00000 0.00000 -0.00002 -0.00002 -1.59641 D4 3.10105 -0.00001 0.00000 -0.00048 -0.00048 3.10057 D5 -0.65527 -0.00001 0.00000 -0.00137 -0.00137 -0.65665 D6 1.16592 -0.00002 0.00000 -0.00090 -0.00090 1.16502 D7 -0.33883 -0.00001 0.00000 -0.00032 -0.00032 -0.33915 D8 -2.86572 0.00000 0.00000 0.00061 0.00061 -2.86511 D9 1.59628 0.00000 0.00000 0.00013 0.00013 1.59641 D10 -3.10113 0.00001 0.00000 0.00056 0.00056 -3.10057 D11 0.65516 0.00002 0.00000 0.00149 0.00149 0.65665 D12 -1.16602 0.00002 0.00000 0.00100 0.00100 -1.16502 D13 -0.94014 0.00002 0.00000 0.00047 0.00047 -0.93966 D14 -3.09424 0.00001 0.00000 0.00047 0.00047 -3.09377 D15 1.17654 0.00001 0.00000 0.00062 0.00062 1.17717 D16 -3.09424 0.00001 0.00000 0.00047 0.00047 -3.09377 D17 1.03484 0.00000 0.00000 0.00048 0.00048 1.03532 D18 -0.97756 0.00000 0.00000 0.00062 0.00062 -0.97693 D19 1.17655 0.00001 0.00000 0.00062 0.00062 1.17717 D20 -0.97755 0.00000 0.00000 0.00062 0.00062 -0.97693 D21 -2.98996 0.00001 0.00000 0.00077 0.00077 -2.98919 D22 0.94037 -0.00002 0.00000 -0.00070 -0.00070 0.93967 D23 3.09447 -0.00001 0.00000 -0.00071 -0.00071 3.09377 D24 -1.17629 -0.00001 0.00000 -0.00087 -0.00087 -1.17717 D25 3.09447 -0.00001 0.00000 -0.00071 -0.00071 3.09377 D26 -1.03461 0.00000 0.00000 -0.00071 -0.00071 -1.03532 D27 0.97781 0.00000 0.00000 -0.00087 -0.00087 0.97694 D28 -1.17630 -0.00001 0.00000 -0.00086 -0.00086 -1.17717 D29 0.97780 0.00000 0.00000 -0.00086 -0.00086 0.97694 D30 2.99022 -0.00001 0.00000 -0.00103 -0.00103 2.98919 D31 -1.59633 0.00000 0.00000 -0.00008 -0.00008 -1.59641 D32 0.33880 0.00001 0.00000 0.00035 0.00035 0.33915 D33 2.86567 0.00000 0.00000 -0.00056 -0.00056 2.86511 D34 1.16596 -0.00002 0.00000 -0.00094 -0.00094 1.16502 D35 3.10109 -0.00001 0.00000 -0.00051 -0.00051 3.10057 D36 -0.65523 -0.00002 0.00000 -0.00142 -0.00142 -0.65665 D37 1.59622 0.00000 0.00000 0.00019 0.00019 1.59641 D38 -0.33888 -0.00001 0.00000 -0.00027 -0.00027 -0.33915 D39 -2.86577 0.00000 0.00000 0.00066 0.00066 -2.86511 D40 -1.16606 0.00002 0.00000 0.00105 0.00105 -1.16502 D41 -3.10117 0.00001 0.00000 0.00059 0.00059 -3.10057 D42 0.65512 0.00002 0.00000 0.00152 0.00152 0.65665 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001379 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-1.563092D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4069 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4069 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0356 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0356 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4069 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4069 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0877 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.7502 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.7502 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.947 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.9096 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.7098 -DE/DX = 0.0 ! ! A6 A(1,3,11) 102.5765 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.2648 -DE/DX = 0.0 ! ! A8 A(4,3,11) 101.489 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.172 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.9106 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.7094 -DE/DX = 0.0 ! ! A12 A(1,6,14) 102.5738 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.2653 -DE/DX = 0.0 ! ! A14 A(7,6,14) 101.489 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.1732 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.7505 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.7505 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.9459 -DE/DX = 0.0 ! ! A19 A(3,11,9) 102.5761 -DE/DX = 0.0 ! ! A20 A(3,11,12) 101.4886 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.1723 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.91 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.7094 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.2652 -DE/DX = 0.0 ! ! A25 A(6,14,9) 102.5733 -DE/DX = 0.0 ! ! A26 A(6,14,15) 101.4887 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.1737 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.9109 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.7089 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.2656 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 19.4089 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.1871 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.4662 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.6773 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -37.5445 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 66.8022 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -19.4134 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.1935 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.4602 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.6818 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 37.5381 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -66.8081 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -53.8658 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.2869 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 67.4109 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.2868 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.2922 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.01 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 67.4113 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.0097 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -171.3119 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 53.8792 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 177.3002 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -67.3967 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 177.3001 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2789 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.0242 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -67.3972 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.0238 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 171.3269 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.4627 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 19.4117 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.1907 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 66.8046 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.6791 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -37.542 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 91.4568 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -19.4164 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.1968 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -66.8106 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.6838 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 18:34:46 2013.