Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4500. 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 28-Nov-2013 ****************************************** %chk=H:\Comp lab - physical\Part 1\SB_TS_chair.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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; ----------------------- Chair TS optimization 2 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41225 0.00017 -0.27772 H -1.80383 0.00017 -1.27978 C -0.97695 1.20641 0.25675 H -1.30032 2.12585 -0.19897 H -0.82251 1.27875 1.31733 C -0.97717 -1.20607 0.25687 H -0.82311 -1.27772 1.31758 H -1.30111 -2.12566 -0.19831 C 1.4124 -0.00031 0.27768 H 1.80434 -0.00044 1.27959 C 0.97665 -1.20631 -0.25682 H 1.30036 -2.12605 0.1982 H 0.82257 -1.27773 -1.31757 C 0.97721 1.206 -0.25667 H 0.82286 1.2781 -1.31736 H 1.30136 2.12542 0.19869 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0759 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0205 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0202 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.187 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1897 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5103 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0023 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.9037 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8354 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8192 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.558 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4214 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8672 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0108 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8372 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.821 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.4515 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5735 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1945 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.191 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.4996 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8537 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5754 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4519 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0106 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8555 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.822 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8536 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4259 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.5824 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8844 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0002 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.814 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0557 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5189 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2267 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7552 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.7816 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.4728 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.5079 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0923 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2136 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.7931 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7913 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -68.4854 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.964 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 66.3903 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -177.863 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.8497 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -56.4954 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 59.2512 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 66.4046 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -172.2412 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -56.4945 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.9868 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.8945 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -66.3452 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -66.3531 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.5546 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 172.3149 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 177.8882 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -59.2041 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.5562 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 91.2276 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.0914 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.4874 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -68.4666 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.7856 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.8185 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -91.2399 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 164.4958 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 18.0833 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 68.4549 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -35.8093 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.7781 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 -1.412246 0.000168 -0.277716 2 1 0 -1.803827 0.000174 -1.279778 3 6 0 -0.976952 1.206409 0.256752 4 1 0 -1.300322 2.125847 -0.198966 5 1 0 -0.822507 1.278747 1.317331 6 6 0 -0.977172 -1.206070 0.256873 7 1 0 -0.823106 -1.277723 1.317579 8 1 0 -1.301112 -2.125655 -0.198308 9 6 0 1.412403 -0.000307 0.277679 10 1 0 1.804341 -0.000435 1.279592 11 6 0 0.976653 -1.206312 -0.256823 12 1 0 1.300360 -2.126052 0.198201 13 1 0 0.822569 -1.277728 -1.317574 14 6 0 0.977212 1.205995 -0.256666 15 1 0 0.822864 1.278104 -1.317357 16 1 0 1.301356 2.125422 0.198692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389300 2.121238 0.000000 4 H 2.130080 2.437244 1.075924 0.000000 5 H 2.127612 3.056585 1.074204 1.801400 0.000000 6 C 1.389275 2.121245 2.412479 3.378444 2.706069 7 H 2.127218 3.056321 2.705538 3.756585 2.556470 8 H 2.130207 2.437509 3.378581 4.251502 3.757150 9 C 2.878733 3.573487 2.676867 3.479454 2.776991 10 H 3.573743 4.423715 3.199729 4.043036 2.921996 11 C 2.676354 3.198924 3.146674 4.036242 3.448254 12 H 3.479302 4.042429 4.036691 4.999993 4.165534 13 H 2.776458 2.921030 3.447857 4.164405 4.023004 14 C 2.676560 3.199209 2.020484 2.456953 2.392018 15 H 2.776633 2.921305 2.392132 2.545071 3.106256 16 H 3.479555 4.042860 2.457365 2.631893 2.545389 6 7 8 9 10 6 C 0.000000 7 H 1.074229 0.000000 8 H 1.075994 1.801497 0.000000 9 C 2.676633 2.776812 3.479487 0.000000 10 H 3.199426 2.921709 4.042844 1.075846 0.000000 11 C 2.020227 2.392274 2.456996 1.389251 2.121268 12 H 2.457023 2.545933 2.631516 2.130179 2.437550 13 H 2.392297 3.106811 2.545930 2.127097 3.056244 14 C 3.146648 3.447934 4.036590 1.389273 2.121251 15 H 3.448108 4.022979 4.165227 2.127447 3.056485 16 H 4.036572 4.164930 5.000210 2.130093 2.437336 11 12 13 14 15 11 C 0.000000 12 H 1.075990 0.000000 13 H 1.074260 1.801530 0.000000 14 C 2.412307 3.378441 2.705239 0.000000 15 H 2.705680 3.756753 2.555832 1.074285 0.000000 16 H 3.378369 4.251474 3.756292 1.075995 1.801474 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 1.412246 0.000170 0.277716 2 1 0 1.803827 0.000177 1.279778 3 6 0 0.976950 1.206410 -0.256752 4 1 0 1.300319 2.125849 0.198966 5 1 0 0.822505 1.278748 -1.317331 6 6 0 0.977174 -1.206069 -0.256873 7 1 0 0.823108 -1.277722 -1.317579 8 1 0 1.301115 -2.125653 0.198308 9 6 0 -1.412403 -0.000309 -0.277679 10 1 0 -1.804341 -0.000438 -1.279592 11 6 0 -0.976651 -1.206313 0.256823 12 1 0 -1.300357 -2.126054 -0.198201 13 1 0 -0.822567 -1.277729 1.317574 14 6 0 -0.977214 1.205994 0.256666 15 1 0 -0.822866 1.278103 1.317357 16 1 0 -1.301359 2.125420 -0.198692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905232 4.0342540 2.4718374 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 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 231.7639127981 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= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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=19626819. 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) = -234.554465614 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0088 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 canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.31D-02 5.88D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-04 3.30D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.62D-07 9.10D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-10 2.08D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.28D-14 6.35D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 248 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18064 -10.18063 -10.18062 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16426 -0.80947 -0.75411 -0.69868 -0.63358 Alpha occ. eigenvalues -- -0.55681 -0.54560 -0.47459 -0.45426 -0.43563 Alpha occ. eigenvalues -- -0.40537 -0.37428 -0.36276 -0.35922 -0.35145 Alpha occ. eigenvalues -- -0.33795 -0.25145 -0.19861 Alpha virt. eigenvalues -- 0.00315 0.05042 0.11105 0.11488 0.13349 Alpha virt. eigenvalues -- 0.14414 0.15287 0.15851 0.19326 0.19532 Alpha virt. eigenvalues -- 0.20365 0.20556 0.22949 0.31507 0.32009 Alpha virt. eigenvalues -- 0.36212 0.36529 0.50415 0.50719 0.51346 Alpha virt. eigenvalues -- 0.52542 0.57459 0.57525 0.60769 0.63213 Alpha virt. eigenvalues -- 0.63414 0.65705 0.67287 0.73337 0.75329 Alpha virt. eigenvalues -- 0.80035 0.81749 0.82566 0.85339 0.87111 Alpha virt. eigenvalues -- 0.87621 0.88491 0.91305 0.95033 0.95385 Alpha virt. eigenvalues -- 0.96033 0.97170 0.99106 1.07672 1.17184 Alpha virt. eigenvalues -- 1.18934 1.22746 1.23590 1.37997 1.39784 Alpha virt. eigenvalues -- 1.41928 1.54307 1.56239 1.56316 1.73329 Alpha virt. eigenvalues -- 1.74433 1.74773 1.79718 1.81796 1.90165 Alpha virt. eigenvalues -- 1.99383 2.02587 2.04837 2.07414 2.08752 Alpha virt. eigenvalues -- 2.10249 2.24505 2.27059 2.27320 2.27767 Alpha virt. eigenvalues -- 2.30194 2.30995 2.33062 2.50896 2.54260 Alpha virt. eigenvalues -- 2.60302 2.60512 2.77897 2.81348 2.86801 Alpha virt. eigenvalues -- 2.89759 4.17404 4.27039 4.28239 4.41855 Alpha virt. eigenvalues -- 4.42272 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786369 0.379945 0.566740 -0.028271 -0.033426 0.566660 2 H 0.379945 0.617814 -0.054898 -0.007559 0.005995 -0.054920 3 C 0.566740 -0.054898 5.088275 0.362210 0.377050 -0.046232 4 H -0.028271 -0.007559 0.362210 0.574605 -0.042452 0.005824 5 H -0.033426 0.005995 0.377050 -0.042452 0.571740 -0.009269 6 C 0.566660 -0.054920 -0.046232 0.005824 -0.009269 5.088254 7 H -0.033461 0.005999 -0.009275 -0.000096 0.005318 0.377039 8 H -0.028265 -0.007555 0.005824 -0.000231 -0.000096 0.362206 9 C -0.052486 -0.000373 -0.038334 0.001938 -0.006977 -0.038339 10 H -0.000375 0.000027 -0.001121 -0.000045 0.001550 -0.001123 11 C -0.038350 -0.001124 -0.023393 0.000595 -0.000204 0.137398 12 H 0.001939 -0.000045 0.000595 -0.000002 -0.000044 -0.008708 13 H -0.006990 0.001554 -0.000205 -0.000044 0.000080 -0.020642 14 C -0.038344 -0.001122 0.137270 -0.008693 -0.020628 -0.023390 15 H -0.006990 0.001552 -0.020643 -0.002030 0.002260 -0.000205 16 H 0.001939 -0.000045 -0.008689 -0.000773 -0.002029 0.000595 7 8 9 10 11 12 1 C -0.033461 -0.028265 -0.052486 -0.000375 -0.038350 0.001939 2 H 0.005999 -0.007555 -0.000373 0.000027 -0.001124 -0.000045 3 C -0.009275 0.005824 -0.038334 -0.001121 -0.023393 0.000595 4 H -0.000096 -0.000231 0.001938 -0.000045 0.000595 -0.000002 5 H 0.005318 -0.000096 -0.006977 0.001550 -0.000204 -0.000044 6 C 0.377039 0.362206 -0.038339 -0.001123 0.137398 -0.008708 7 H 0.571792 -0.042436 -0.006977 0.001552 -0.020628 -0.002026 8 H -0.042436 0.574597 0.001938 -0.000045 -0.008708 -0.000775 9 C -0.006977 0.001938 4.786385 0.379950 0.566658 -0.028271 10 H 0.001552 -0.000045 0.379950 0.617829 -0.054920 -0.007556 11 C -0.020628 -0.008708 0.566658 -0.054920 5.088280 0.362201 12 H -0.002026 -0.000775 -0.028271 -0.007556 0.362201 0.574617 13 H 0.002260 -0.002026 -0.033469 0.006000 0.377044 -0.042433 14 C -0.000204 0.000595 0.566724 -0.054907 -0.046240 0.005826 15 H 0.000080 -0.000044 -0.033443 0.005997 -0.009274 -0.000096 16 H -0.000044 -0.000002 -0.028275 -0.007558 0.005825 -0.000231 13 14 15 16 1 C -0.006990 -0.038344 -0.006990 0.001939 2 H 0.001554 -0.001122 0.001552 -0.000045 3 C -0.000205 0.137270 -0.020643 -0.008689 4 H -0.000044 -0.008693 -0.002030 -0.000773 5 H 0.000080 -0.020628 0.002260 -0.002029 6 C -0.020642 -0.023390 -0.000205 0.000595 7 H 0.002260 -0.000204 0.000080 -0.000044 8 H -0.002026 0.000595 -0.000044 -0.000002 9 C -0.033469 0.566724 -0.033443 -0.028275 10 H 0.006000 -0.054907 0.005997 -0.007558 11 C 0.377044 -0.046240 -0.009274 0.005825 12 H -0.042433 0.005826 -0.000096 -0.000231 13 H 0.571835 -0.009281 0.005324 -0.000096 14 C -0.009281 5.088365 0.377046 0.362195 15 H 0.005324 0.377046 0.571816 -0.042447 16 H -0.000096 0.362195 -0.042447 0.574645 Mulliken charges: 1 1 C -0.036634 2 H 0.114755 3 C -0.335174 4 H 0.145024 5 H 0.151132 6 C -0.335148 7 H 0.151109 8 H 0.145024 9 C -0.036649 10 H 0.114745 11 C -0.335160 12 H 0.145010 13 H 0.151089 14 C -0.335212 15 H 0.151098 16 H 0.144991 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078121 3 C -0.039018 6 C -0.039015 9 C 0.078096 11 C -0.039061 14 C -0.039123 APT charges: 1 1 C -0.409670 2 H 0.421588 3 C -0.869974 4 H 0.496811 5 H 0.367269 6 C -0.870013 7 H 0.367156 8 H 0.496935 9 C -0.409525 10 H 0.421658 11 C -0.870137 12 H 0.496920 13 H 0.367105 14 C -0.870228 15 H 0.367209 16 H 0.496895 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011919 3 C -0.005895 6 C -0.005922 9 C 0.012134 11 C -0.006112 14 C -0.006124 Electronic spatial extent (au): = 567.5610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2013 YY= -35.4636 ZZ= -36.1373 XY= -0.0015 XZ= 1.7061 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2672 YY= 2.4705 ZZ= 1.7968 XY= -0.0015 XZ= 1.7061 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0024 YYY= -0.0014 ZZZ= -0.0002 XYY= 0.0006 XXY= -0.0027 XXZ= -0.0009 XZZ= 0.0011 YZZ= 0.0023 YYZ= -0.0008 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6654 YYYY= -312.4310 ZZZZ= -90.7577 XXXY= -0.0102 XXXZ= 10.3610 YYYX= -0.0041 YYYZ= 0.0025 ZZZX= 1.5173 ZZZY= -0.0001 XXYY= -110.9210 XXZZ= -72.9673 YYZZ= -69.1457 XXYZ= 0.0007 YYXZ= 3.5258 ZZXY= 0.0003 N-N= 2.317639127981D+02 E-N=-1.005923289660D+03 KE= 2.325128943468D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.966 0.000 120.965 11.613 0.001 77.544 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 -0.009077112 0.000056948 0.004185082 2 1 -0.002582835 0.000003972 -0.009825385 3 6 0.005852132 0.002072610 -0.004243755 4 1 -0.003760410 0.008061500 -0.002763213 5 1 0.000675199 0.001016349 0.009267561 6 6 0.005865496 -0.002136670 -0.004202946 7 1 0.000704260 -0.001052853 0.009252508 8 1 -0.003740127 -0.008013963 -0.002747661 9 6 0.009043230 0.000049365 -0.004134332 10 1 0.002582676 0.000001196 0.009834246 11 6 -0.005843057 -0.002171872 0.004160432 12 1 0.003738993 -0.008022188 0.002744268 13 1 -0.000713091 -0.001064469 -0.009229349 14 6 -0.005786425 0.002147879 0.004163785 15 1 -0.000687131 0.001028982 -0.009210936 16 1 0.003728204 0.008023213 0.002749695 ------------------------------------------------------------------- Cartesian Forces: Max 0.009834246 RMS 0.005248364 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012695900 RMS 0.004219079 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 --- -0.03857 0.00490 0.00821 0.00997 0.01194 Eigenvalues --- 0.01536 0.02509 0.02619 0.03857 0.03978 Eigenvalues --- 0.04160 0.04305 0.05333 0.05413 0.05421 Eigenvalues --- 0.05606 0.05684 0.05846 0.06159 0.06831 Eigenvalues --- 0.06983 0.07276 0.08293 0.10894 0.11936 Eigenvalues --- 0.13778 0.14647 0.15279 0.37525 0.37939 Eigenvalues --- 0.38061 0.38168 0.38198 0.38308 0.38320 Eigenvalues --- 0.38600 0.38671 0.38734 0.38942 0.45587 Eigenvalues --- 0.49275 0.51983 Eigenvectors required to have negative eigenvalues: R9 R6 D11 D4 D35 1 0.56470 -0.56459 0.11328 0.11325 0.11323 D42 D1 D8 D32 D39 1 0.11312 0.11037 0.11037 0.11029 0.11027 RFO step: Lambda0=1.872205801D-08 Lambda=-4.49846670D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01623262 RMS(Int)= 0.00045795 Iteration 2 RMS(Cart)= 0.00033412 RMS(Int)= 0.00027595 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.01010 0.00000 0.02608 0.02608 2.05915 R2 2.62540 0.01259 0.00000 0.02833 0.02833 2.65373 R3 2.62535 0.01266 0.00000 0.02837 0.02837 2.65372 R4 2.03320 0.00919 0.00000 0.02426 0.02426 2.05747 R5 2.02995 0.00931 0.00000 0.02484 0.02484 2.05479 R6 3.81816 0.00281 0.00000 -0.04500 -0.04500 3.77316 R7 2.03000 0.00930 0.00000 0.02480 0.02480 2.05479 R8 2.03333 0.00914 0.00000 0.02414 0.02414 2.05748 R9 3.81768 0.00277 0.00000 -0.04451 -0.04451 3.77317 R10 2.03305 0.01011 0.00000 0.02610 0.02610 2.05915 R11 2.62530 0.01270 0.00000 0.02841 0.02841 2.65371 R12 2.62535 0.01263 0.00000 0.02838 0.02838 2.65373 R13 2.03333 0.00915 0.00000 0.02415 0.02415 2.05748 R14 2.03006 0.00928 0.00000 0.02474 0.02474 2.05480 R15 2.03010 0.00925 0.00000 0.02470 0.02470 2.05480 R16 2.03334 0.00915 0.00000 0.02414 0.02414 2.05748 A1 2.06275 -0.00024 0.00000 -0.00627 -0.00665 2.05610 A2 2.06280 -0.00024 0.00000 -0.00632 -0.00669 2.05611 A3 2.10330 0.00015 0.00000 -0.00452 -0.00517 2.09813 A4 2.07698 0.00004 0.00000 -0.00680 -0.00751 2.06947 A5 2.07526 -0.00034 0.00000 -0.01109 -0.01163 2.06363 A6 1.77736 0.00061 0.00000 0.02142 0.02142 1.79878 A7 1.98652 -0.00041 0.00000 -0.01481 -0.01536 1.97116 A8 1.75507 0.00087 0.00000 0.02447 0.02445 1.77952 A9 1.68287 -0.00026 0.00000 0.01201 0.01215 1.69502 A10 2.07462 -0.00031 0.00000 -0.01053 -0.01105 2.06357 A11 2.07713 0.00004 0.00000 -0.00690 -0.00759 2.06954 A12 1.77740 0.00061 0.00000 0.02133 0.02132 1.79872 A13 1.98655 -0.00041 0.00000 -0.01486 -0.01539 1.97116 A14 1.68340 -0.00027 0.00000 0.01152 0.01165 1.69504 A15 1.75534 0.00085 0.00000 0.02423 0.02421 1.77955 A16 2.06288 -0.00025 0.00000 -0.00641 -0.00678 2.05611 A17 2.06282 -0.00025 0.00000 -0.00634 -0.00671 2.05611 A18 2.10312 0.00017 0.00000 -0.00434 -0.00499 2.09813 A19 1.77768 0.00057 0.00000 0.02106 0.02105 1.79873 A20 1.75537 0.00086 0.00000 0.02419 0.02418 1.77955 A21 1.68340 -0.00027 0.00000 0.01151 0.01163 1.69503 A22 2.07713 0.00005 0.00000 -0.00690 -0.00758 2.06954 A23 2.07442 -0.00030 0.00000 -0.01033 -0.01085 2.06357 A24 1.98657 -0.00042 0.00000 -0.01489 -0.01542 1.97115 A25 1.77768 0.00058 0.00000 0.02114 0.02113 1.79881 A26 1.68295 -0.00026 0.00000 0.01193 0.01206 1.69501 A27 1.75549 0.00086 0.00000 0.02409 0.02407 1.77956 A28 2.07492 -0.00032 0.00000 -0.01079 -0.01132 2.06361 A29 2.07695 0.00005 0.00000 -0.00677 -0.00746 2.06948 A30 1.98643 -0.00041 0.00000 -0.01476 -0.01530 1.97113 D1 0.31513 0.00131 0.00000 0.05639 0.05618 0.37131 D2 2.87140 -0.00011 0.00000 -0.00847 -0.00828 2.86311 D3 -1.59221 -0.00017 0.00000 0.01530 0.01526 -1.57694 D4 3.10241 0.00023 0.00000 0.00132 0.00118 3.10359 D5 -0.62451 -0.00119 0.00000 -0.06354 -0.06329 -0.68779 D6 1.19508 -0.00125 0.00000 -0.03978 -0.03974 1.15533 D7 -2.87121 0.00009 0.00000 0.00809 0.00792 -2.86329 D8 -0.31577 -0.00130 0.00000 -0.05592 -0.05571 -0.37148 D9 1.59198 0.00015 0.00000 -0.01521 -0.01517 1.57681 D10 0.62471 0.00117 0.00000 0.06316 0.06292 0.68762 D11 -3.10304 -0.00022 0.00000 -0.00085 -0.00071 -3.10376 D12 -1.19530 0.00123 0.00000 0.03986 0.03982 -1.15547 D13 -0.95930 0.00066 0.00000 0.01221 0.01248 -0.94683 D14 1.15873 0.00039 0.00000 0.01008 0.01024 1.16897 D15 -3.10430 0.00008 0.00000 0.00304 0.00307 -3.10123 D16 -3.10406 0.00007 0.00000 0.00285 0.00288 -3.10119 D17 -0.98603 -0.00019 0.00000 0.00072 0.00064 -0.98539 D18 1.03413 -0.00051 0.00000 -0.00632 -0.00653 1.02760 D19 1.15898 0.00038 0.00000 0.00986 0.01002 1.16899 D20 -3.00618 0.00011 0.00000 0.00773 0.00778 -2.99839 D21 -0.98602 -0.00020 0.00000 0.00068 0.00061 -0.98541 D22 0.95970 -0.00065 0.00000 -0.01230 -0.01257 0.94713 D23 3.10485 -0.00008 0.00000 -0.00325 -0.00328 3.10156 D24 -1.15794 -0.00040 0.00000 -0.01051 -0.01067 -1.16861 D25 -1.15808 -0.00039 0.00000 -0.01037 -0.01053 -1.16861 D26 0.98706 0.00018 0.00000 -0.00132 -0.00124 0.98582 D27 3.00746 -0.00014 0.00000 -0.00858 -0.00863 2.99883 D28 3.10473 -0.00007 0.00000 -0.00316 -0.00318 3.10155 D29 -1.03331 0.00050 0.00000 0.00589 0.00610 -1.02720 D30 0.98709 0.00018 0.00000 -0.00136 -0.00128 0.98581 D31 1.59222 0.00015 0.00000 -0.01539 -0.01535 1.57687 D32 -0.31576 -0.00129 0.00000 -0.05588 -0.05568 -0.37143 D33 -2.87085 0.00008 0.00000 0.00779 0.00762 -2.86322 D34 -1.19497 0.00123 0.00000 0.03957 0.03954 -1.15543 D35 -3.10294 -0.00022 0.00000 -0.00092 -0.00079 -3.10373 D36 0.62515 0.00115 0.00000 0.06275 0.06251 0.68766 D37 -1.59244 -0.00016 0.00000 0.01547 0.01544 -1.57700 D38 2.87099 -0.00010 0.00000 -0.00811 -0.00793 2.86306 D39 0.31561 0.00128 0.00000 0.05594 0.05573 0.37134 D40 1.19476 -0.00124 0.00000 -0.03950 -0.03946 1.15530 D41 -0.62499 -0.00117 0.00000 -0.06308 -0.06284 -0.68783 D42 3.10281 0.00021 0.00000 0.00097 0.00083 3.10364 Item Value Threshold Converged? Maximum Force 0.012696 0.000450 NO RMS Force 0.004219 0.000300 NO Maximum Displacement 0.036831 0.001800 NO RMS Displacement 0.016092 0.001200 NO Predicted change in Energy=-2.376887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429967 0.000255 -0.274359 2 1 0 -1.817971 0.000253 -1.292594 3 6 0 -0.966284 1.217677 0.249969 4 1 0 -1.315624 2.145337 -0.200384 5 1 0 -0.827202 1.294857 1.325618 6 6 0 -0.966684 -1.217242 0.250132 7 1 0 -0.827492 -1.294205 1.325787 8 1 0 -1.316413 -2.144893 -0.199951 9 6 0 1.430037 -0.000260 0.274294 10 1 0 1.818102 -0.000390 1.292506 11 6 0 0.966296 -1.217599 -0.250157 12 1 0 1.315691 -2.145370 0.199939 13 1 0 0.827068 -1.294540 -1.325811 14 6 0 0.966766 1.217318 -0.250034 15 1 0 0.827704 1.294514 -1.325694 16 1 0 1.316489 2.144874 0.200253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089656 0.000000 3 C 1.404292 2.141726 0.000000 4 H 2.149400 2.458996 1.088765 0.000000 5 H 2.144585 3.084260 1.087346 1.813988 0.000000 6 C 1.404287 2.141725 2.434919 3.410522 2.736196 7 H 2.144544 3.084248 2.736092 3.794459 2.589063 8 H 2.149440 2.459081 3.410557 4.290230 3.794545 9 C 2.912155 3.606202 2.688181 3.516755 2.806732 10 H 3.606247 4.461363 3.213001 4.080821 2.945572 11 C 2.688091 3.212784 3.148898 4.064354 3.465853 12 H 3.516718 4.080587 4.064480 5.049183 4.206461 13 H 2.806467 2.945135 3.465606 4.206004 4.058530 14 C 2.688153 3.212933 1.996669 2.464344 2.388936 15 H 2.806687 2.945471 2.388935 2.565946 3.125407 16 H 3.516770 4.080788 2.464390 2.662429 2.566006 6 7 8 9 10 6 C 0.000000 7 H 1.087350 0.000000 8 H 1.088770 1.813998 0.000000 9 C 2.688104 2.806487 3.516724 0.000000 10 H 3.212834 2.945205 4.080625 1.089656 0.000000 11 C 1.996673 2.388963 2.464378 1.404285 2.141723 12 H 2.464382 2.566174 2.662307 2.149442 2.459077 13 H 2.388958 3.125466 2.566159 2.144544 3.084243 14 C 3.148886 3.465592 4.064466 1.404292 2.141732 15 H 3.465830 4.058509 4.206430 2.144576 3.084256 16 H 4.064381 4.206037 5.049202 2.149413 2.459022 11 12 13 14 15 11 C 0.000000 12 H 1.088771 0.000000 13 H 1.087353 1.813995 0.000000 14 C 2.434917 3.410557 2.736100 0.000000 15 H 2.736183 3.794534 2.589054 1.087355 0.000000 16 H 3.410532 4.290245 3.794466 1.088772 1.813984 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 1.431462 -0.000097 0.266578 2 1 0 1.824978 -0.000179 1.282695 3 6 0 0.965222 1.217425 -0.255242 4 1 0 1.317209 2.145010 0.193200 5 1 0 0.820331 1.294627 -1.330123 6 6 0 0.965066 -1.217494 -0.255382 7 1 0 0.820029 -1.294436 -1.330265 8 1 0 1.317016 -2.145221 0.192809 9 6 0 -1.431474 0.000035 -0.266568 10 1 0 -1.825051 -0.000016 -1.282661 11 6 0 -0.965176 -1.217405 0.255375 12 1 0 -1.317216 -2.145101 -0.192810 13 1 0 -0.820137 -1.294368 1.330260 14 6 0 -0.965090 1.217512 0.255229 15 1 0 -0.820183 1.294686 1.330119 16 1 0 -1.317036 2.145144 -0.193166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5176803 4.0191598 2.4440533 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 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 230.2078263568 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= 110 RedAO= T EigKep= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000002 -0.002838 0.000111 Ang= 0.33 deg. 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=19626819. 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) = -234.556904944 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 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 -0.001430216 0.000000436 0.000812756 2 1 0.000120589 -0.000000261 -0.000602840 3 6 0.001312599 0.000198796 -0.000746148 4 1 -0.000282932 0.000423359 -0.000029174 5 1 -0.000137709 0.000156929 0.000510645 6 6 0.001308329 -0.000199448 -0.000740117 7 1 -0.000137880 -0.000161493 0.000508343 8 1 -0.000280543 -0.000417827 -0.000031391 9 6 0.001430144 0.000000875 -0.000808023 10 1 -0.000121859 0.000000328 0.000603573 11 6 -0.001309049 -0.000202202 0.000735629 12 1 0.000281006 -0.000417344 0.000031779 13 1 0.000137332 -0.000161261 -0.000506294 14 6 -0.001306458 0.000203678 0.000736119 15 1 0.000136762 0.000156739 -0.000505113 16 1 0.000279885 0.000418695 0.000030257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430216 RMS 0.000605466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855250 RMS 0.000268846 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.03856 0.00490 0.00872 0.01045 0.01194 Eigenvalues --- 0.01538 0.02509 0.02618 0.03855 0.03976 Eigenvalues --- 0.04158 0.04308 0.05331 0.05410 0.05426 Eigenvalues --- 0.05603 0.05682 0.05844 0.06162 0.06826 Eigenvalues --- 0.06980 0.07273 0.08313 0.10886 0.11915 Eigenvalues --- 0.13764 0.14647 0.15268 0.37522 0.37938 Eigenvalues --- 0.37980 0.38168 0.38198 0.38300 0.38319 Eigenvalues --- 0.38518 0.38600 0.38672 0.38941 0.45583 Eigenvalues --- 0.49274 0.51554 Eigenvectors required to have negative eigenvalues: R9 R6 D11 D35 D4 1 -0.56635 0.56619 -0.11129 -0.11124 -0.11124 D42 D8 D1 D32 D39 1 -0.11113 -0.10810 -0.10804 -0.10803 -0.10795 RFO step: Lambda0=7.141925940D-13 Lambda=-1.32674953D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00573068 RMS(Int)= 0.00006880 Iteration 2 RMS(Cart)= 0.00004966 RMS(Int)= 0.00004946 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R2 2.65373 0.00085 0.00000 0.00502 0.00502 2.65875 R3 2.65372 0.00085 0.00000 0.00502 0.00502 2.65874 R4 2.05747 0.00046 0.00000 0.00205 0.00205 2.05952 R5 2.05479 0.00050 0.00000 0.00224 0.00224 2.05703 R6 3.77316 -0.00027 0.00000 -0.04545 -0.04544 3.72771 R7 2.05479 0.00049 0.00000 0.00223 0.00223 2.05703 R8 2.05748 0.00046 0.00000 0.00204 0.00204 2.05951 R9 3.77317 -0.00027 0.00000 -0.04544 -0.04544 3.72772 R10 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R11 2.65371 0.00086 0.00000 0.00503 0.00503 2.65874 R12 2.65373 0.00085 0.00000 0.00502 0.00502 2.65875 R13 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 R14 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R15 2.05480 0.00049 0.00000 0.00222 0.00222 2.05703 R16 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 A1 2.05610 -0.00006 0.00000 -0.00242 -0.00249 2.05361 A2 2.05611 -0.00006 0.00000 -0.00243 -0.00250 2.05361 A3 2.09813 0.00004 0.00000 -0.00383 -0.00396 2.09417 A4 2.06947 0.00002 0.00000 -0.00451 -0.00460 2.06488 A5 2.06363 -0.00007 0.00000 -0.00404 -0.00417 2.05947 A6 1.79878 0.00009 0.00000 0.00854 0.00856 1.80734 A7 1.97116 -0.00009 0.00000 -0.00642 -0.00652 1.96464 A8 1.77952 0.00009 0.00000 0.00648 0.00649 1.78600 A9 1.69502 0.00005 0.00000 0.00913 0.00914 1.70416 A10 2.06357 -0.00007 0.00000 -0.00398 -0.00411 2.05946 A11 2.06954 0.00002 0.00000 -0.00457 -0.00465 2.06489 A12 1.79872 0.00009 0.00000 0.00859 0.00861 1.80733 A13 1.97116 -0.00009 0.00000 -0.00642 -0.00652 1.96464 A14 1.69504 0.00005 0.00000 0.00910 0.00911 1.70415 A15 1.77955 0.00009 0.00000 0.00645 0.00646 1.78600 A16 2.05611 -0.00006 0.00000 -0.00242 -0.00249 2.05361 A17 2.05611 -0.00006 0.00000 -0.00243 -0.00250 2.05361 A18 2.09813 0.00004 0.00000 -0.00383 -0.00396 2.09417 A19 1.79873 0.00008 0.00000 0.00857 0.00859 1.80732 A20 1.77955 0.00009 0.00000 0.00645 0.00646 1.78601 A21 1.69503 0.00005 0.00000 0.00911 0.00912 1.70416 A22 2.06954 0.00002 0.00000 -0.00457 -0.00466 2.06489 A23 2.06357 -0.00007 0.00000 -0.00398 -0.00411 2.05946 A24 1.97115 -0.00009 0.00000 -0.00641 -0.00651 1.96464 A25 1.79881 0.00008 0.00000 0.00851 0.00853 1.80734 A26 1.69501 0.00005 0.00000 0.00913 0.00914 1.70415 A27 1.77956 0.00009 0.00000 0.00643 0.00643 1.78600 A28 2.06361 -0.00007 0.00000 -0.00401 -0.00414 2.05947 A29 2.06948 0.00002 0.00000 -0.00452 -0.00460 2.06488 A30 1.97113 -0.00009 0.00000 -0.00639 -0.00649 1.96464 D1 0.37131 0.00025 0.00000 0.02027 0.02023 0.39154 D2 2.86311 -0.00002 0.00000 -0.00609 -0.00606 2.85705 D3 -1.57694 0.00007 0.00000 0.00860 0.00860 -1.56835 D4 3.10359 -0.00001 0.00000 -0.00349 -0.00351 3.10009 D5 -0.68779 -0.00028 0.00000 -0.02985 -0.02980 -0.71759 D6 1.15533 -0.00019 0.00000 -0.01515 -0.01514 1.14020 D7 -2.86329 0.00002 0.00000 0.00622 0.00619 -2.85709 D8 -0.37148 -0.00025 0.00000 -0.02013 -0.02009 -0.39157 D9 1.57681 -0.00007 0.00000 -0.00849 -0.00849 1.56832 D10 0.68762 0.00028 0.00000 0.02997 0.02992 0.71755 D11 -3.10376 0.00001 0.00000 0.00362 0.00364 -3.10011 D12 -1.15547 0.00019 0.00000 0.01526 0.01525 -1.14023 D13 -0.94683 0.00012 0.00000 0.00333 0.00335 -0.94348 D14 1.16897 0.00008 0.00000 0.00467 0.00469 1.17366 D15 -3.10123 0.00003 0.00000 0.00217 0.00217 -3.09906 D16 -3.10119 0.00003 0.00000 0.00213 0.00213 -3.09906 D17 -0.98539 -0.00001 0.00000 0.00346 0.00347 -0.98192 D18 1.02760 -0.00006 0.00000 0.00097 0.00096 1.02855 D19 1.16899 0.00008 0.00000 0.00464 0.00466 1.17366 D20 -2.99839 0.00005 0.00000 0.00598 0.00601 -2.99239 D21 -0.98541 -0.00001 0.00000 0.00348 0.00349 -0.98192 D22 0.94713 -0.00012 0.00000 -0.00357 -0.00359 0.94354 D23 3.10156 -0.00003 0.00000 -0.00244 -0.00244 3.09913 D24 -1.16861 -0.00009 0.00000 -0.00495 -0.00497 -1.17358 D25 -1.16861 -0.00009 0.00000 -0.00495 -0.00497 -1.17358 D26 0.98582 0.00000 0.00000 -0.00382 -0.00382 0.98200 D27 2.99883 -0.00005 0.00000 -0.00633 -0.00636 2.99247 D28 3.10155 -0.00003 0.00000 -0.00242 -0.00242 3.09913 D29 -1.02720 0.00006 0.00000 -0.00129 -0.00127 -1.02847 D30 0.98581 0.00000 0.00000 -0.00380 -0.00381 0.98200 D31 1.57687 -0.00007 0.00000 -0.00854 -0.00854 1.56833 D32 -0.37143 -0.00025 0.00000 -0.02017 -0.02013 -0.39156 D33 -2.86322 0.00002 0.00000 0.00617 0.00614 -2.85708 D34 -1.15543 0.00019 0.00000 0.01522 0.01520 -1.14023 D35 -3.10373 0.00001 0.00000 0.00360 0.00362 -3.10011 D36 0.68766 0.00028 0.00000 0.02994 0.02989 0.71755 D37 -1.57700 0.00007 0.00000 0.00865 0.00864 -1.56835 D38 2.86306 -0.00002 0.00000 -0.00605 -0.00602 2.85704 D39 0.37134 0.00025 0.00000 0.02022 0.02019 0.39153 D40 1.15530 -0.00019 0.00000 -0.01511 -0.01510 1.14020 D41 -0.68783 -0.00027 0.00000 -0.02981 -0.02976 -0.71759 D42 3.10364 -0.00001 0.00000 -0.00354 -0.00356 3.10008 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.022181 0.001800 NO RMS Displacement 0.005724 0.001200 NO Predicted change in Energy=-6.716617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429802 0.000288 -0.271754 2 1 0 -1.814342 0.000332 -1.292307 3 6 0 -0.954546 1.218587 0.247266 4 1 0 -1.310999 2.145635 -0.201392 5 1 0 -0.824879 1.298986 1.325053 6 6 0 -0.954987 -1.218156 0.247325 7 1 0 -0.825307 -1.298531 1.325112 8 1 0 -1.311788 -2.145103 -0.201261 9 6 0 1.429865 -0.000230 0.271692 10 1 0 1.814411 -0.000302 1.292243 11 6 0 0.954605 -1.218514 -0.247358 12 1 0 1.311069 -2.145580 0.201254 13 1 0 0.824902 -1.298870 -1.325143 14 6 0 0.955056 1.218231 -0.247357 15 1 0 0.825413 1.298654 -1.325144 16 1 0 1.311844 2.145160 0.201280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090596 0.000000 3 C 1.406948 2.143287 0.000000 4 H 2.149786 2.458815 1.089849 0.000000 5 H 2.145307 3.084819 1.088532 1.811949 0.000000 6 C 1.406946 2.143285 2.436743 3.412210 2.741246 7 H 2.145303 3.084820 2.741229 3.798472 2.597517 8 H 2.149791 2.458828 3.412215 4.290738 3.798482 9 C 2.910847 3.601523 2.677971 3.512959 2.807383 10 H 3.601528 4.455081 3.200748 4.074822 2.941951 11 C 2.677960 3.200714 3.135119 4.056177 3.460758 12 H 3.512956 4.074783 4.056198 5.044986 4.205975 13 H 2.807335 2.941872 3.460707 4.205889 4.061301 14 C 2.677971 3.200744 1.972621 2.448917 2.376375 15 H 2.807380 2.941942 2.376371 2.558213 3.122019 16 H 3.512956 4.074816 2.448913 2.653573 2.558213 6 7 8 9 10 6 C 0.000000 7 H 1.088531 0.000000 8 H 1.089848 1.811950 0.000000 9 C 2.677957 2.807326 3.512952 0.000000 10 H 3.200716 2.941869 4.074782 1.090596 0.000000 11 C 1.972626 2.376373 2.448924 1.406947 2.143287 12 H 2.448927 2.558251 2.653563 2.149790 2.458827 13 H 2.376378 3.122025 2.558254 2.145303 3.084820 14 C 3.135116 3.460699 4.056196 1.406948 2.143287 15 H 3.460753 4.061293 4.205972 2.145308 3.084820 16 H 4.056172 4.205879 5.044982 2.149787 2.458816 11 12 13 14 15 11 C 0.000000 12 H 1.089848 0.000000 13 H 1.088531 1.811950 0.000000 14 C 2.436745 3.412216 2.741233 0.000000 15 H 2.741249 3.798486 2.597524 1.088531 0.000000 16 H 3.412213 4.290740 3.798476 1.089849 1.811948 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 1.431798 -0.000063 0.261178 2 1 0 1.823848 -0.000093 1.278870 3 6 0 0.953002 1.218336 -0.254341 4 1 0 1.312959 2.145309 0.191666 5 1 0 0.815412 1.298752 -1.331144 6 6 0 0.952898 -1.218407 -0.254372 7 1 0 0.815261 -1.298765 -1.331172 8 1 0 1.312789 -2.145429 0.191586 9 6 0 -1.431797 0.000051 -0.261178 10 1 0 -1.823854 0.000054 -1.278867 11 6 0 -0.952996 -1.218333 0.254371 12 1 0 -1.312964 -2.145324 -0.191589 13 1 0 -0.815372 -1.298706 1.331172 14 6 0 -0.952903 1.218412 0.254341 15 1 0 -0.815303 1.298818 1.331143 16 1 0 -1.312781 2.145415 -0.191666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155738 4.0607553 2.4562839 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 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 230.5404729470 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= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001254 -0.000003 Ang= 0.14 deg. 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=19626819. 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) = -234.556981068 A.U. after 11 cycles NFock= 11 Conv=0.11D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 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 -0.000188865 -0.000000374 -0.000054517 2 1 0.000059499 -0.000000060 0.000033269 3 6 0.000194625 0.000158209 -0.000020370 4 1 0.000004717 -0.000019841 0.000028686 5 1 -0.000030883 0.000028668 -0.000018852 6 6 0.000194179 -0.000157389 -0.000019755 7 1 -0.000031679 -0.000029291 -0.000018639 8 1 0.000004777 0.000019761 0.000027951 9 6 0.000189459 -0.000000287 0.000054258 10 1 -0.000059886 -0.000000079 -0.000033293 11 6 -0.000193984 -0.000156573 0.000020054 12 1 -0.000004939 0.000019808 -0.000027927 13 1 0.000031214 -0.000029236 0.000018596 14 6 -0.000195032 0.000157936 0.000020597 15 1 0.000031006 0.000028523 0.000018465 16 1 -0.000004207 -0.000019775 -0.000028524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195032 RMS 0.000085690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170103 RMS 0.000043245 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.03855 0.00490 0.00777 0.01001 0.01194 Eigenvalues --- 0.01537 0.02508 0.02618 0.03854 0.03975 Eigenvalues --- 0.04155 0.04305 0.05330 0.05408 0.05426 Eigenvalues --- 0.05600 0.05679 0.05843 0.06163 0.06822 Eigenvalues --- 0.06977 0.07271 0.08315 0.10877 0.11894 Eigenvalues --- 0.13750 0.14638 0.15256 0.37519 0.37938 Eigenvalues --- 0.37980 0.38168 0.38198 0.38301 0.38319 Eigenvalues --- 0.38522 0.38600 0.38672 0.38940 0.45580 Eigenvalues --- 0.49274 0.51426 Eigenvectors required to have negative eigenvalues: R9 R6 D11 D35 D4 1 -0.56668 0.56657 -0.11059 -0.11055 -0.11054 D42 D8 D1 D32 D39 1 -0.11043 -0.10724 -0.10720 -0.10718 -0.10712 RFO step: Lambda0=2.592204229D-12 Lambda=-4.01823375D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133710 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R2 2.65875 0.00017 0.00000 0.00104 0.00104 2.65978 R3 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R4 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R5 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R6 3.72771 -0.00010 0.00000 -0.00959 -0.00959 3.71812 R7 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R8 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R9 3.72772 -0.00010 0.00000 -0.00960 -0.00960 3.71812 R10 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R11 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R12 2.65875 0.00017 0.00000 0.00104 0.00104 2.65978 R13 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R14 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R15 2.05703 -0.00002 0.00000 0.00012 0.00012 2.05714 R16 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 A1 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A2 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A3 2.09417 0.00003 0.00000 -0.00060 -0.00060 2.09356 A4 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A5 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A6 1.80734 -0.00001 0.00000 0.00141 0.00141 1.80876 A7 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A8 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A9 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A10 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A11 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A12 1.80733 -0.00001 0.00000 0.00143 0.00143 1.80876 A13 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A14 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A15 1.78600 0.00000 0.00000 0.00102 0.00102 1.78703 A16 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A17 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A18 2.09417 0.00003 0.00000 -0.00060 -0.00060 2.09356 A19 1.80732 0.00000 0.00000 0.00143 0.00143 1.80876 A20 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A21 1.70416 0.00002 0.00000 0.00191 0.00191 1.70606 A22 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A23 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A24 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A25 1.80734 -0.00001 0.00000 0.00141 0.00141 1.80876 A26 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A27 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A28 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A29 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A30 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 D1 0.39154 0.00002 0.00000 0.00327 0.00327 0.39481 D2 2.85705 0.00000 0.00000 -0.00143 -0.00143 2.85562 D3 -1.56835 0.00002 0.00000 0.00150 0.00150 -1.56684 D4 3.10009 0.00000 0.00000 -0.00076 -0.00076 3.09932 D5 -0.71759 -0.00002 0.00000 -0.00547 -0.00547 -0.72306 D6 1.14020 0.00000 0.00000 -0.00254 -0.00253 1.13766 D7 -2.85709 0.00000 0.00000 0.00148 0.00148 -2.85562 D8 -0.39157 -0.00002 0.00000 -0.00324 -0.00324 -0.39481 D9 1.56832 -0.00002 0.00000 -0.00147 -0.00147 1.56684 D10 0.71755 0.00002 0.00000 0.00552 0.00552 0.72306 D11 -3.10011 0.00000 0.00000 0.00079 0.00079 -3.09932 D12 -1.14023 0.00000 0.00000 0.00256 0.00256 -1.13766 D13 -0.94348 0.00003 0.00000 0.00063 0.00063 -0.94284 D14 1.17366 0.00002 0.00000 0.00112 0.00112 1.17478 D15 -3.09906 0.00001 0.00000 0.00066 0.00066 -3.09840 D16 -3.09906 0.00001 0.00000 0.00066 0.00066 -3.09840 D17 -0.98192 0.00001 0.00000 0.00114 0.00114 -0.98078 D18 1.02855 -0.00001 0.00000 0.00068 0.00068 1.02923 D19 1.17366 0.00002 0.00000 0.00112 0.00112 1.17478 D20 -2.99239 0.00002 0.00000 0.00161 0.00161 -2.99078 D21 -0.98192 0.00001 0.00000 0.00114 0.00114 -0.98078 D22 0.94354 -0.00003 0.00000 -0.00070 -0.00070 0.94284 D23 3.09913 -0.00001 0.00000 -0.00073 -0.00073 3.09840 D24 -1.17358 -0.00002 0.00000 -0.00119 -0.00120 -1.17478 D25 -1.17358 -0.00002 0.00000 -0.00120 -0.00120 -1.17478 D26 0.98200 -0.00001 0.00000 -0.00122 -0.00122 0.98078 D27 2.99247 -0.00002 0.00000 -0.00169 -0.00169 2.99078 D28 3.09913 -0.00001 0.00000 -0.00073 -0.00073 3.09840 D29 -1.02847 0.00001 0.00000 -0.00075 -0.00075 -1.02923 D30 0.98200 -0.00001 0.00000 -0.00122 -0.00122 0.98078 D31 1.56833 -0.00002 0.00000 -0.00148 -0.00148 1.56684 D32 -0.39156 -0.00002 0.00000 -0.00325 -0.00325 -0.39481 D33 -2.85708 0.00000 0.00000 0.00147 0.00147 -2.85562 D34 -1.14023 0.00000 0.00000 0.00256 0.00256 -1.13766 D35 -3.10011 0.00000 0.00000 0.00079 0.00079 -3.09932 D36 0.71755 0.00002 0.00000 0.00551 0.00551 0.72306 D37 -1.56835 0.00002 0.00000 0.00151 0.00151 -1.56684 D38 2.85704 0.00000 0.00000 -0.00143 -0.00143 2.85562 D39 0.39153 0.00002 0.00000 0.00328 0.00328 0.39481 D40 1.14020 0.00000 0.00000 -0.00254 -0.00254 1.13766 D41 -0.71759 -0.00002 0.00000 -0.00548 -0.00547 -0.72306 D42 3.10008 0.00000 0.00000 -0.00076 -0.00076 3.09932 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004735 0.001800 NO RMS Displacement 0.001337 0.001200 NO Predicted change in Energy=-2.009083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429307 0.000294 -0.271244 2 1 0 -1.813252 0.000352 -1.291960 3 6 0 -0.952041 1.218848 0.246818 4 1 0 -1.309704 2.145539 -0.201698 5 1 0 -0.824227 1.300097 1.324823 6 6 0 -0.952487 -1.218421 0.246848 7 1 0 -0.824702 -1.299692 1.324855 8 1 0 -1.310488 -2.144992 -0.201647 9 6 0 1.429371 -0.000221 0.271182 10 1 0 1.813316 -0.000279 1.291898 11 6 0 0.952105 -1.218775 -0.246879 12 1 0 1.309768 -2.145466 0.201638 13 1 0 0.824292 -1.300025 -1.324884 14 6 0 0.952551 1.218494 -0.246909 15 1 0 0.824767 1.299765 -1.324916 16 1 0 1.310552 2.145065 0.201586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143421 0.000000 4 H 2.149702 2.458467 1.089883 0.000000 5 H 2.145470 3.084649 1.088592 1.811278 0.000000 6 C 1.407496 2.143421 2.437270 3.412481 2.742521 7 H 2.145470 3.084649 2.742521 3.799369 2.599789 8 H 2.149701 2.458466 3.412481 4.290531 3.799369 9 C 2.909686 3.599725 2.675416 3.511472 2.807079 10 H 3.599725 4.452900 3.197759 4.072913 2.940867 11 C 2.675416 3.197759 3.132334 4.054187 3.459816 12 H 3.511472 4.072913 4.054187 5.043514 4.205637 13 H 2.807080 2.940867 3.459816 4.205638 4.061921 14 C 2.675416 3.197760 1.967546 2.445251 2.373593 15 H 2.807080 2.940868 2.373593 2.555957 3.120945 16 H 3.511472 4.072913 2.445250 2.651109 2.555957 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811278 0.000000 9 C 2.675416 2.807080 3.511472 0.000000 10 H 3.197760 2.940868 4.072913 1.090539 0.000000 11 C 1.967546 2.373592 2.445250 1.407496 2.143421 12 H 2.445251 2.555957 2.651109 2.149701 2.458467 13 H 2.373593 3.120945 2.555957 2.145469 3.084649 14 C 3.132335 3.459817 4.054187 1.407496 2.143421 15 H 3.459817 4.061921 4.205638 2.145470 3.084649 16 H 4.054187 4.205638 5.043514 2.149701 2.458466 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.088592 1.811278 0.000000 14 C 2.437270 3.412481 2.742521 0.000000 15 H 2.742521 3.799369 2.599789 1.088592 0.000000 16 H 3.412481 4.290531 3.799369 1.089883 1.811278 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 1.431388 0.000010 0.260182 2 1 0 1.823193 0.000013 1.277907 3 6 0 0.950355 1.218641 -0.254200 4 1 0 1.311629 2.145275 0.191532 5 1 0 0.814246 1.299900 -1.331189 6 6 0 0.950373 -1.218628 -0.254200 7 1 0 0.814264 -1.299889 -1.331189 8 1 0 1.311659 -2.145256 0.191533 9 6 0 -1.431388 -0.000010 -0.260182 10 1 0 -1.823193 -0.000012 -1.277907 11 6 0 -0.950355 -1.218642 0.254200 12 1 0 -1.311629 -2.145275 -0.191533 13 1 0 -0.814246 -1.299900 1.331189 14 6 0 -0.950373 1.218628 0.254200 15 1 0 -0.814265 1.299889 1.331189 16 1 0 -1.311659 2.145256 -0.191533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147760 4.0709063 2.4592532 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 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 230.6276457777 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= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000234 -0.000024 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.556983030 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 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 -0.000016152 0.000000166 -0.000034775 2 1 0.000005162 0.000000005 0.000007527 3 6 0.000001476 0.000025051 0.000014298 4 1 0.000002370 -0.000006173 -0.000001009 5 1 -0.000004238 -0.000000366 -0.000007569 6 6 0.000001714 -0.000025084 0.000014208 7 1 -0.000004264 0.000000361 -0.000007429 8 1 0.000002282 0.000006038 -0.000001031 9 6 0.000016266 -0.000000032 0.000034719 10 1 -0.000005149 -0.000000049 -0.000007464 11 6 -0.000001565 -0.000025031 -0.000014200 12 1 -0.000002312 0.000006006 0.000001045 13 1 0.000004213 0.000000337 0.000007420 14 6 -0.000001784 0.000025178 -0.000014132 15 1 0.000004260 -0.000000378 0.000007371 16 1 -0.000002279 -0.000006029 0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034775 RMS 0.000011997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022445 RMS 0.000005471 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.03855 0.00490 0.00787 0.01006 0.01194 Eigenvalues --- 0.01537 0.02508 0.02618 0.03853 0.03975 Eigenvalues --- 0.04155 0.04305 0.05330 0.05407 0.05424 Eigenvalues --- 0.05599 0.05679 0.05843 0.06159 0.06821 Eigenvalues --- 0.06977 0.07271 0.08306 0.10875 0.11889 Eigenvalues --- 0.13747 0.14636 0.15254 0.37518 0.37938 Eigenvalues --- 0.37964 0.38168 0.38198 0.38300 0.38319 Eigenvalues --- 0.38513 0.38600 0.38672 0.38940 0.45580 Eigenvalues --- 0.49274 0.51439 Eigenvectors required to have negative eigenvalues: R9 R6 D11 D35 D4 1 0.56674 -0.56664 0.11047 0.11042 0.11041 D42 D8 D1 D32 D39 1 0.11030 0.10709 0.10705 0.10702 0.10697 RFO step: Lambda0=4.406197629D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R2 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R4 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R5 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R6 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R7 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R8 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R9 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R10 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R11 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R15 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R16 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A2 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A3 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A4 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A8 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A9 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A10 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A11 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A15 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A16 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A17 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A18 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A19 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A20 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A21 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A22 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A23 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A24 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A27 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A28 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A29 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39476 D2 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D3 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D4 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D5 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D6 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D7 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D8 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D9 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D10 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D11 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D12 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D13 -0.94284 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D14 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D15 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D16 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D17 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D18 1.02923 0.00000 0.00000 0.00003 0.00003 1.02926 D19 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D20 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D21 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D22 0.94284 0.00000 0.00000 0.00002 0.00002 0.94286 D23 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D24 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D25 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D26 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D27 2.99078 0.00000 0.00000 0.00001 0.00001 2.99079 D28 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D29 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02926 D30 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D31 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D32 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39476 D33 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D34 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D35 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D36 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D37 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D38 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D39 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D40 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D41 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D42 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.426153D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9675 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6354 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9524 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2537 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9645 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6341 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4944 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3893 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7501 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9645 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2537 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.7501 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.3892 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6355 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6354 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9524 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6341 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3893 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7501 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2537 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9645 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4945 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6341 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.7501 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.3892 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9646 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2537 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6211 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6147 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -89.7735 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.578 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.4284 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 65.1833 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -163.6148 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -22.6211 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 89.7736 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 41.4284 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.5779 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -65.1833 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.021 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 67.31 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.5252 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.5253 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.1943 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 58.9705 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 67.3099 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -171.3591 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.1943 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.021 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.5252 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -67.3099 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -67.31 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.1943 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 171.3591 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.5253 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -58.9705 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.1943 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 89.7735 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -22.6211 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -163.6147 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -65.1833 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.578 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 41.4284 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -89.7736 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 163.6147 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 22.621 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 65.1833 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -41.4284 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.5779 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429307 0.000294 -0.271244 2 1 0 -1.813252 0.000352 -1.291960 3 6 0 -0.952041 1.218848 0.246818 4 1 0 -1.309704 2.145539 -0.201698 5 1 0 -0.824227 1.300097 1.324823 6 6 0 -0.952487 -1.218421 0.246848 7 1 0 -0.824702 -1.299692 1.324855 8 1 0 -1.310488 -2.144992 -0.201647 9 6 0 1.429371 -0.000221 0.271182 10 1 0 1.813316 -0.000279 1.291898 11 6 0 0.952105 -1.218775 -0.246879 12 1 0 1.309768 -2.145466 0.201638 13 1 0 0.824292 -1.300025 -1.324884 14 6 0 0.952551 1.218494 -0.246909 15 1 0 0.824767 1.299765 -1.324916 16 1 0 1.310552 2.145065 0.201586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143421 0.000000 4 H 2.149702 2.458467 1.089883 0.000000 5 H 2.145470 3.084649 1.088592 1.811278 0.000000 6 C 1.407496 2.143421 2.437270 3.412481 2.742521 7 H 2.145470 3.084649 2.742521 3.799369 2.599789 8 H 2.149701 2.458466 3.412481 4.290531 3.799369 9 C 2.909686 3.599725 2.675416 3.511472 2.807079 10 H 3.599725 4.452900 3.197759 4.072913 2.940867 11 C 2.675416 3.197759 3.132334 4.054187 3.459816 12 H 3.511472 4.072913 4.054187 5.043514 4.205637 13 H 2.807080 2.940867 3.459816 4.205638 4.061921 14 C 2.675416 3.197760 1.967546 2.445251 2.373593 15 H 2.807080 2.940868 2.373593 2.555957 3.120945 16 H 3.511472 4.072913 2.445250 2.651109 2.555957 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811278 0.000000 9 C 2.675416 2.807080 3.511472 0.000000 10 H 3.197760 2.940868 4.072913 1.090539 0.000000 11 C 1.967546 2.373592 2.445250 1.407496 2.143421 12 H 2.445251 2.555957 2.651109 2.149701 2.458467 13 H 2.373593 3.120945 2.555957 2.145469 3.084649 14 C 3.132335 3.459817 4.054187 1.407496 2.143421 15 H 3.459817 4.061921 4.205638 2.145470 3.084649 16 H 4.054187 4.205638 5.043514 2.149701 2.458466 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.088592 1.811278 0.000000 14 C 2.437270 3.412481 2.742521 0.000000 15 H 2.742521 3.799369 2.599789 1.088592 0.000000 16 H 3.412481 4.290531 3.799369 1.089883 1.811278 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 1.431388 0.000010 0.260182 2 1 0 1.823193 0.000013 1.277907 3 6 0 0.950355 1.218641 -0.254200 4 1 0 1.311629 2.145275 0.191532 5 1 0 0.814246 1.299900 -1.331189 6 6 0 0.950373 -1.218628 -0.254200 7 1 0 0.814264 -1.299889 -1.331189 8 1 0 1.311659 -2.145256 0.191533 9 6 0 -1.431388 -0.000010 -0.260182 10 1 0 -1.823193 -0.000012 -1.277907 11 6 0 -0.950355 -1.218642 0.254200 12 1 0 -1.311629 -2.145275 -0.191533 13 1 0 -0.814246 -1.299900 1.331189 14 6 0 -0.950373 1.218628 0.254200 15 1 0 -0.814265 1.299889 1.331189 16 1 0 -1.311659 2.145256 -0.191533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147760 4.0709063 2.4592532 ********************************************************************** 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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04005 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831590 0.377856 0.552866 -0.028095 -0.033089 0.552866 2 H 0.377856 0.616932 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552866 -0.053272 5.092114 0.359563 0.375396 -0.047609 4 H -0.028095 -0.007270 0.359563 0.577363 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575624 -0.008052 6 C 0.552866 -0.053272 -0.047609 0.005478 -0.008052 5.092114 7 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 8 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 9 C -0.055274 -0.000547 -0.040063 0.002172 -0.007663 -0.040062 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040062 -0.001121 -0.021657 0.000565 -0.000150 0.148781 12 H 0.002172 -0.000048 0.000565 -0.000002 -0.000044 -0.009392 13 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023416 14 C -0.040062 -0.001121 0.148781 -0.009392 -0.023416 -0.021657 15 H -0.007663 0.001524 -0.023416 -0.002091 0.002412 -0.000150 16 H 0.002172 -0.000048 -0.009392 -0.000788 -0.002091 0.000565 7 8 9 10 11 12 1 C -0.033089 -0.028095 -0.055274 -0.000547 -0.040062 0.002172 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008052 0.005478 -0.040063 -0.001121 -0.021657 0.000565 4 H -0.000122 -0.000204 0.002172 -0.000048 0.000565 -0.000002 5 H 0.004809 -0.000122 -0.007663 0.001524 -0.000150 -0.000044 6 C 0.375396 0.359563 -0.040062 -0.001121 0.148781 -0.009392 7 H 0.575623 -0.041723 -0.007663 0.001524 -0.023416 -0.002091 8 H -0.041723 0.577363 0.002172 -0.000048 -0.009392 -0.000788 9 C -0.007663 0.002172 4.831593 0.377856 0.552866 -0.028095 10 H 0.001524 -0.000048 0.377856 0.616932 -0.053272 -0.007270 11 C -0.023416 -0.009392 0.552866 -0.053272 5.092114 0.359563 12 H -0.002091 -0.000788 -0.028095 -0.007270 0.359563 0.577363 13 H 0.002412 -0.002091 -0.033089 0.005619 0.375396 -0.041723 14 C -0.000150 0.000565 0.552866 -0.053272 -0.047609 0.005478 15 H 0.000066 -0.000044 -0.033089 0.005619 -0.008052 -0.000122 16 H -0.000044 -0.000002 -0.028095 -0.007270 0.005478 -0.000204 13 14 15 16 1 C -0.007663 -0.040062 -0.007663 0.002172 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.000150 0.148781 -0.023416 -0.009392 4 H -0.000044 -0.009392 -0.002091 -0.000788 5 H 0.000066 -0.023416 0.002412 -0.002091 6 C -0.023416 -0.021657 -0.000150 0.000565 7 H 0.002412 -0.000150 0.000066 -0.000044 8 H -0.002091 0.000565 -0.000044 -0.000002 9 C -0.033089 0.552866 -0.033089 -0.028095 10 H 0.005619 -0.053272 0.005619 -0.007270 11 C 0.375396 -0.047609 -0.008052 0.005478 12 H -0.041723 0.005478 -0.000122 -0.000204 13 H 0.575623 -0.008052 0.004809 -0.000122 14 C -0.008052 5.092113 0.375396 0.359563 15 H 0.004809 0.375396 0.575623 -0.041723 16 H -0.000122 0.359563 -0.041723 0.577363 Mulliken charges: 1 1 C -0.045883 2 H 0.114868 3 C -0.330029 4 H 0.144637 5 H 0.150900 6 C -0.330029 7 H 0.150901 8 H 0.144637 9 C -0.045885 10 H 0.114868 11 C -0.330029 12 H 0.144637 13 H 0.150901 14 C -0.330029 15 H 0.150901 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068984 3 C -0.034492 6 C -0.034492 9 C 0.068983 11 C -0.034492 14 C -0.034492 Electronic spatial extent (au): = 571.0629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0148 YYYY= -319.8184 ZZZZ= -91.2957 XXXY= -0.0003 XXXZ= 10.2055 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276457777D+02 E-N=-1.003390438622D+03 KE= 2.321956827451D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FTS|RB3LYP|6-31G(d)|C6H10|SB4510|28-N ov-2013|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity||Ch air TS optimization 2||0,1|C,-1.4293071917,0.000294244,-0.2712437652|H ,-1.8132520015,0.0003519873,-1.2919597211|C,-0.9520410366,1.2188481571 ,0.2468180191|H,-1.3097038923,2.1455391115,-0.2016981266|H,-0.82422713 62,1.3000973805,1.3248233842|C,-0.9524869127,-1.2184213755,0.246847637 5|H,-0.8247024084,-1.299691523,1.3248547087|H,-1.3104876207,-2.1449921 901,-0.2016466576|C,1.4293714591,-0.0002213276,0.2711824818|H,1.813316 2226,-0.0002785482,1.2918984578|C,0.9521052059,-1.2187753212,-0.246879 142|H,1.3097678969,-2.1454657736,0.2016376654|H,0.8242918784,-1.300024 6581,-1.3248843303|C,0.9525510082,1.2184942879,-0.2469090893|H,0.82476 6755,1.2997646181,-1.3249160622|H,1.3105517741,2.145064931,0.201585539 8||Version=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=9.521e-009|R MSF=1.200e-005|Dipole=-0.0000033,0.0000006,-0.0000006|Quadrupole=-3.21 5129,1.9222832,1.2928458,0.0009541,1.20737,-0.0002282|PG=C01 [X(C6H10) ]||@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 5 minutes 26.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 14:36:32 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" ----------------------- Chair TS optimization 2 ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4293071917,0.000294244,-0.2712437652 H,0,-1.8132520015,0.0003519873,-1.2919597211 C,0,-0.9520410366,1.2188481571,0.2468180191 H,0,-1.3097038923,2.1455391115,-0.2016981266 H,0,-0.8242271362,1.3000973805,1.3248233842 C,0,-0.9524869127,-1.2184213755,0.2468476375 H,0,-0.8247024084,-1.299691523,1.3248547087 H,0,-1.3104876207,-2.1449921901,-0.2016466576 C,0,1.4293714591,-0.0002213276,0.2711824818 H,0,1.8133162226,-0.0002785482,1.2918984578 C,0,0.9521052059,-1.2187753212,-0.246879142 H,0,1.3097678969,-2.1454657736,0.2016376654 H,0,0.8242918784,-1.3000246581,-1.3248843303 C,0,0.9525510082,1.2184942879,-0.2469090893 H,0,0.824766755,1.2997646181,-1.3249160622 H,0,1.3105517741,2.145064931,0.2015855398 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4075 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.9675 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4075 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6354 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6354 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9524 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2537 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9645 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.6341 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4944 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 102.3893 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 97.7501 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 117.9645 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.2537 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4945 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 97.7501 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 102.3892 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6355 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6354 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9524 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 103.6341 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 102.3893 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 97.7501 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2537 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.9645 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4945 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 103.6341 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 97.7501 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 102.3892 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 117.9646 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.2537 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.6211 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 163.6147 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -89.7735 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.578 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -41.4284 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 65.1833 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -163.6148 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -22.6211 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 89.7736 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 41.4284 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.5779 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -65.1833 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.021 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 67.31 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -177.5252 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.5253 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -56.1943 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 58.9705 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 67.3099 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -171.3591 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -56.1943 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.021 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.5252 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -67.3099 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -67.31 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.1943 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 171.3591 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 177.5253 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -58.9705 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.1943 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 89.7735 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -22.6211 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -163.6147 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -65.1833 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.578 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 41.4284 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -89.7736 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 163.6147 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 22.621 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 65.1833 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -41.4284 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.5779 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 -1.429307 0.000294 -0.271244 2 1 0 -1.813252 0.000352 -1.291960 3 6 0 -0.952041 1.218848 0.246818 4 1 0 -1.309704 2.145539 -0.201698 5 1 0 -0.824227 1.300097 1.324823 6 6 0 -0.952487 -1.218421 0.246848 7 1 0 -0.824702 -1.299692 1.324855 8 1 0 -1.310488 -2.144992 -0.201647 9 6 0 1.429371 -0.000221 0.271182 10 1 0 1.813316 -0.000279 1.291898 11 6 0 0.952105 -1.218775 -0.246879 12 1 0 1.309768 -2.145466 0.201638 13 1 0 0.824292 -1.300025 -1.324884 14 6 0 0.952551 1.218494 -0.246909 15 1 0 0.824767 1.299765 -1.324916 16 1 0 1.310552 2.145065 0.201586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143421 0.000000 4 H 2.149702 2.458467 1.089883 0.000000 5 H 2.145470 3.084649 1.088592 1.811278 0.000000 6 C 1.407496 2.143421 2.437270 3.412481 2.742521 7 H 2.145470 3.084649 2.742521 3.799369 2.599789 8 H 2.149701 2.458466 3.412481 4.290531 3.799369 9 C 2.909686 3.599725 2.675416 3.511472 2.807079 10 H 3.599725 4.452900 3.197759 4.072913 2.940867 11 C 2.675416 3.197759 3.132334 4.054187 3.459816 12 H 3.511472 4.072913 4.054187 5.043514 4.205637 13 H 2.807080 2.940867 3.459816 4.205638 4.061921 14 C 2.675416 3.197760 1.967546 2.445251 2.373593 15 H 2.807080 2.940868 2.373593 2.555957 3.120945 16 H 3.511472 4.072913 2.445250 2.651109 2.555957 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811278 0.000000 9 C 2.675416 2.807080 3.511472 0.000000 10 H 3.197760 2.940868 4.072913 1.090539 0.000000 11 C 1.967546 2.373592 2.445250 1.407496 2.143421 12 H 2.445251 2.555957 2.651109 2.149701 2.458467 13 H 2.373593 3.120945 2.555957 2.145469 3.084649 14 C 3.132335 3.459817 4.054187 1.407496 2.143421 15 H 3.459817 4.061921 4.205638 2.145470 3.084649 16 H 4.054187 4.205638 5.043514 2.149701 2.458466 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.088592 1.811278 0.000000 14 C 2.437270 3.412481 2.742521 0.000000 15 H 2.742521 3.799369 2.599789 1.088592 0.000000 16 H 3.412481 4.290531 3.799369 1.089883 1.811278 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 1.431388 0.000010 0.260182 2 1 0 1.823193 0.000013 1.277907 3 6 0 0.950355 1.218641 -0.254200 4 1 0 1.311629 2.145275 0.191532 5 1 0 0.814246 1.299900 -1.331189 6 6 0 0.950373 -1.218628 -0.254200 7 1 0 0.814264 -1.299889 -1.331189 8 1 0 1.311659 -2.145256 0.191533 9 6 0 -1.431388 -0.000010 -0.260182 10 1 0 -1.823193 -0.000012 -1.277907 11 6 0 -0.950355 -1.218642 0.254200 12 1 0 -1.311629 -2.145275 -0.191533 13 1 0 -0.814246 -1.299900 1.331189 14 6 0 -0.950373 1.218628 0.254200 15 1 0 -0.814265 1.299889 1.331189 16 1 0 -1.311659 2.145256 -0.191533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147760 4.0709063 2.4592532 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 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 230.6276457777 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= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.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=19626819. 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) = -234.556983030 A.U. after 3 cycles NFock= 3 Conv=0.34D-09 -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 canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04005 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831591 0.377856 0.552866 -0.028095 -0.033089 0.552866 2 H 0.377856 0.616932 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552866 -0.053272 5.092114 0.359563 0.375396 -0.047609 4 H -0.028095 -0.007270 0.359563 0.577363 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575624 -0.008052 6 C 0.552866 -0.053272 -0.047609 0.005478 -0.008052 5.092113 7 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 8 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 9 C -0.055274 -0.000547 -0.040062 0.002172 -0.007663 -0.040062 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040063 -0.001121 -0.021657 0.000565 -0.000150 0.148781 12 H 0.002172 -0.000048 0.000565 -0.000002 -0.000044 -0.009392 13 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023416 14 C -0.040062 -0.001121 0.148781 -0.009392 -0.023416 -0.021657 15 H -0.007663 0.001524 -0.023416 -0.002091 0.002412 -0.000150 16 H 0.002172 -0.000048 -0.009392 -0.000788 -0.002091 0.000565 7 8 9 10 11 12 1 C -0.033089 -0.028095 -0.055274 -0.000547 -0.040063 0.002172 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008052 0.005478 -0.040062 -0.001121 -0.021657 0.000565 4 H -0.000122 -0.000204 0.002172 -0.000048 0.000565 -0.000002 5 H 0.004809 -0.000122 -0.007663 0.001524 -0.000150 -0.000044 6 C 0.375396 0.359563 -0.040062 -0.001121 0.148781 -0.009392 7 H 0.575623 -0.041723 -0.007663 0.001524 -0.023416 -0.002091 8 H -0.041723 0.577363 0.002172 -0.000048 -0.009392 -0.000788 9 C -0.007663 0.002172 4.831592 0.377856 0.552866 -0.028095 10 H 0.001524 -0.000048 0.377856 0.616932 -0.053272 -0.007270 11 C -0.023416 -0.009392 0.552866 -0.053272 5.092114 0.359563 12 H -0.002091 -0.000788 -0.028095 -0.007270 0.359563 0.577363 13 H 0.002412 -0.002091 -0.033089 0.005619 0.375396 -0.041723 14 C -0.000150 0.000565 0.552866 -0.053272 -0.047609 0.005478 15 H 0.000066 -0.000044 -0.033089 0.005619 -0.008052 -0.000122 16 H -0.000044 -0.000002 -0.028095 -0.007270 0.005478 -0.000204 13 14 15 16 1 C -0.007663 -0.040062 -0.007663 0.002172 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.000150 0.148781 -0.023416 -0.009392 4 H -0.000044 -0.009392 -0.002091 -0.000788 5 H 0.000066 -0.023416 0.002412 -0.002091 6 C -0.023416 -0.021657 -0.000150 0.000565 7 H 0.002412 -0.000150 0.000066 -0.000044 8 H -0.002091 0.000565 -0.000044 -0.000002 9 C -0.033089 0.552866 -0.033089 -0.028095 10 H 0.005619 -0.053272 0.005619 -0.007270 11 C 0.375396 -0.047609 -0.008052 0.005478 12 H -0.041723 0.005478 -0.000122 -0.000204 13 H 0.575623 -0.008052 0.004809 -0.000122 14 C -0.008052 5.092113 0.375396 0.359563 15 H 0.004809 0.375396 0.575623 -0.041723 16 H -0.000122 0.359563 -0.041723 0.577363 Mulliken charges: 1 1 C -0.045884 2 H 0.114868 3 C -0.330029 4 H 0.144637 5 H 0.150900 6 C -0.330029 7 H 0.150901 8 H 0.144637 9 C -0.045884 10 H 0.114868 11 C -0.330029 12 H 0.144637 13 H 0.150901 14 C -0.330029 15 H 0.150901 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068984 3 C -0.034492 6 C -0.034492 9 C 0.068984 11 C -0.034492 14 C -0.034492 APT charges: 1 1 C -0.199718 2 H 0.009248 3 C 0.126311 4 H -0.001757 5 H -0.029318 6 C 0.126311 7 H -0.029318 8 H -0.001757 9 C -0.199718 10 H 0.009248 11 C 0.126311 12 H -0.001757 13 H -0.029318 14 C 0.126311 15 H -0.029318 16 H -0.001757 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190470 3 C 0.095235 6 C 0.095235 9 C -0.190470 11 C 0.095235 14 C 0.095235 Electronic spatial extent (au): = 571.0629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0148 YYYY= -319.8184 ZZZZ= -91.2957 XXXY= -0.0003 XXXZ= 10.2055 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276457777D+02 E-N=-1.003390438984D+03 KE= 2.321956828653D+02 Exact polarizability: 72.863 0.000 75.899 6.017 0.000 53.232 Approx polarizability: 136.609 0.000 119.567 14.514 0.000 78.978 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 --- -565.5417 -0.0007 -0.0006 0.0006 21.9481 27.2865 Low frequencies --- 39.7419 194.5202 267.9552 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403745 1.9449235 0.4004786 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 -- -565.5417 194.5202 267.9221 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9745 0.0478 0.3368 IR Inten -- 0.0826 0.8669 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 0.14 0.00 0.00 2 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 3 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 4 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 5 1 -0.11 -0.03 0.01 0.17 0.20 0.15 0.14 -0.04 -0.04 6 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 7 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 0.14 0.04 -0.04 8 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 9 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 10 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 11 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 12 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 13 1 -0.11 -0.03 0.01 0.17 0.20 0.15 -0.14 0.04 0.04 14 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 15 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 -0.14 -0.04 0.04 16 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 4 5 6 A A A Frequencies -- 375.6194 387.7266 439.3758 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3003 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 2 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 3 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 4 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 5 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 6 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 7 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 8 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 9 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 10 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 11 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 12 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 13 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 14 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 15 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 16 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 7 8 9 A A A Frequencies -- 486.9948 518.3572 780.3130 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2470 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.03 0.24 0.00 0.02 -0.11 0.00 0.05 2 1 -0.39 0.00 0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 3 6 0.05 0.06 -0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 4 1 0.00 -0.03 0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 5 1 0.20 0.26 -0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 6 6 0.05 -0.06 -0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 7 1 0.20 -0.26 -0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 8 1 0.00 0.03 0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 9 6 -0.10 0.00 -0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 1 -0.39 0.00 0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 11 6 0.05 0.06 -0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 12 1 0.00 -0.03 0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 13 1 0.20 0.26 -0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 14 6 0.05 -0.06 -0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 15 1 0.20 -0.26 -0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 16 1 0.00 0.03 0.23 0.05 0.01 0.04 -0.27 0.01 0.16 10 11 12 A A A Frequencies -- 791.4947 828.5336 882.7143 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3939 0.0000 30.2658 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 2 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 3 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 4 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 5 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 6 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 7 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 8 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 9 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 10 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 11 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 12 1 -0.33 0.03 0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 13 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 14 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 15 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 16 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 13 14 15 A A A Frequencies -- 940.5685 988.7875 990.0048 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 2 1 0.00 -0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 3 6 0.01 0.00 0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 4 1 -0.20 0.19 -0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 5 1 -0.20 -0.29 0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 6 6 -0.01 0.00 -0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 7 1 0.20 -0.29 -0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 8 1 0.20 0.19 0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 9 6 0.00 0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 10 1 0.00 -0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 11 6 0.01 0.00 0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 12 1 -0.20 0.19 -0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 13 1 -0.20 -0.29 0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 14 6 -0.01 0.00 -0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 15 1 0.20 -0.29 -0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 16 1 0.20 0.19 0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 16 17 18 A A A Frequencies -- 1002.1476 1036.7441 1053.3965 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 2 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 3 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 4 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 5 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 6 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 7 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 8 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 10 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 12 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 13 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 14 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 15 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 16 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 19 20 21 A A A Frequencies -- 1056.0500 1127.1716 1127.5235 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 2 1 0.00 0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 3 6 -0.01 -0.01 0.02 -0.06 0.02 0.02 0.03 -0.03 0.05 4 1 0.20 -0.09 0.02 0.34 -0.08 -0.08 0.07 -0.04 0.01 5 1 -0.41 0.12 0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 6 6 0.01 -0.01 -0.02 0.06 0.02 -0.02 0.03 0.03 0.05 7 1 0.41 0.12 -0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 8 1 -0.20 -0.09 -0.02 -0.34 -0.08 0.08 0.07 0.04 0.01 9 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 10 1 0.00 0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 11 6 -0.01 -0.01 0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 12 1 0.20 -0.09 0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 13 1 -0.41 0.12 0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 14 6 0.01 -0.01 -0.02 -0.06 -0.02 0.02 -0.03 -0.03 -0.05 15 1 0.41 0.12 -0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 16 1 -0.20 -0.09 -0.02 0.34 0.08 -0.08 -0.07 -0.04 -0.01 22 23 24 A A A Frequencies -- 1160.8313 1260.0145 1271.6599 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4974 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 0.14 2 1 0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 0.16 3 6 -0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 4 1 0.18 0.06 -0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 5 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 6 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 7 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 8 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 9 6 0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 10 1 0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 11 6 -0.06 0.06 0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 12 1 0.18 0.06 -0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 13 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 14 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 15 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 16 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 25 26 27 A A A Frequencies -- 1297.1176 1301.6506 1439.5457 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 3 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 4 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 5 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 6 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 7 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 8 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 9 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 11 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 12 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 13 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 14 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 15 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 16 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 28 29 30 A A A Frequencies -- 1472.5583 1549.5202 1550.5120 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3069 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 2 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 3 6 -0.01 0.00 0.02 0.01 -0.06 0.04 -0.01 0.06 -0.04 4 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 5 1 0.10 0.27 0.02 0.09 0.32 0.05 -0.09 -0.32 -0.05 6 6 0.01 0.00 -0.02 0.01 0.06 0.04 -0.01 -0.06 -0.04 7 1 -0.10 0.27 -0.02 0.09 -0.32 0.05 -0.09 0.32 -0.05 8 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 9 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 10 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 11 6 0.01 0.00 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 12 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 13 1 -0.10 -0.27 -0.02 0.09 0.32 0.05 0.09 0.32 0.05 14 6 -0.01 0.00 0.02 0.01 0.06 0.04 0.01 0.06 0.04 15 1 0.10 -0.27 0.02 0.09 -0.32 0.05 0.09 -0.32 0.05 16 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 31 32 33 A A A Frequencies -- 1556.0686 1609.5385 3127.8589 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4864 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 4 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 5 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 6 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 7 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 8 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.16 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 12 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 13 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 14 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 15 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 16 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 34 35 36 A A A Frequencies -- 3128.8995 3132.0617 3132.6025 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1110 6.1297 IR Inten -- 25.3027 52.7670 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 2 1 0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 3 6 0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 4 1 -0.12 -0.31 -0.16 0.11 0.29 0.15 0.11 0.29 0.15 5 1 0.05 -0.01 0.30 -0.05 0.02 -0.35 -0.05 0.01 -0.28 6 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 7 1 0.05 0.01 0.30 0.05 0.02 0.35 -0.05 -0.01 -0.28 8 1 -0.12 0.31 -0.16 -0.11 0.29 -0.15 0.11 -0.29 0.15 9 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 10 1 0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 0.28 11 6 0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 12 1 -0.12 -0.31 -0.16 0.11 0.29 0.15 -0.11 -0.29 -0.15 13 1 0.05 -0.01 0.30 -0.05 0.02 -0.35 0.05 -0.01 0.28 14 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 15 1 0.05 0.01 0.30 0.05 0.02 0.35 0.05 0.01 0.28 16 1 -0.12 0.31 -0.16 -0.11 0.29 -0.15 -0.11 0.29 -0.15 37 38 39 A A A Frequencies -- 3143.6686 3144.9460 3196.3837 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8141 0.0000 11.1991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 0.01 0.03 0.02 0.03 0.07 0.04 0.12 0.30 0.14 5 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 6 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 -0.05 -0.03 -0.34 8 1 0.01 -0.03 0.02 0.03 -0.07 0.04 -0.12 0.30 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.12 0.30 0.14 13 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 0.05 -0.03 0.34 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 -0.05 -0.03 -0.34 16 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 -0.12 0.30 -0.14 40 41 42 A A A Frequencies -- 3199.7009 3200.5132 3202.7406 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0426 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 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 1 0.11 0.30 0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 5 1 0.05 -0.03 0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.05 0.03 0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 8 1 0.11 -0.30 0.14 0.11 -0.30 0.14 -0.11 0.28 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.11 -0.30 -0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 13 1 -0.05 0.03 -0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.05 -0.03 -0.34 -0.05 -0.03 -0.36 -0.05 -0.03 -0.35 16 1 -0.11 0.30 -0.14 -0.11 0.30 -0.14 -0.11 0.28 -0.13 ------------------- - 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 -- 399.74103 443.32664 733.85741 X 0.99990 -0.00001 0.01409 Y 0.00001 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51478 4.07091 2.45925 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14003 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.68 745.80 1122.69 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.87 1491.64 1515.60 1519.42 1621.75 1622.25 1670.18 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.29 4501.78 4506.33 4507.11 4523.03 4524.87 4598.88 4603.65 4604.82 4608.02 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408065 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.847 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883408D-52 -52.053839 -119.858393 Total V=0 0.193276D+14 13.286179 30.592558 Vib (Bot) 0.234132D-64 -64.630540 -148.817317 Vib (Bot) 1 0.102718D+01 0.011648 0.026820 Vib (Bot) 2 0.722096D+00 -0.141405 -0.325597 Vib (Bot) 3 0.482822D+00 -0.316213 -0.728107 Vib (Bot) 4 0.463787D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393643D+00 -0.404898 -0.932312 Vib (Bot) 6 0.341359D+00 -0.466788 -1.074819 Vib (Bot) 7 0.311864D+00 -0.506035 -1.165189 Vib (V=0) 0.512246D+01 0.709478 1.633634 Vib (V=0) 1 0.164241D+01 0.215482 0.496166 Vib (V=0) 2 0.137831D+01 0.139346 0.320856 Vib (V=0) 3 0.119507D+01 0.077392 0.178202 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113636D+01 0.055516 0.127830 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110904 11.768290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016248 0.000000143 -0.000034772 2 1 0.000005147 0.000000008 0.000007488 3 6 0.000001550 0.000025131 0.000014327 4 1 0.000002361 -0.000006165 -0.000001020 5 1 -0.000004246 -0.000000372 -0.000007568 6 6 0.000001789 -0.000025160 0.000014239 7 1 -0.000004275 0.000000369 -0.000007435 8 1 0.000002277 0.000006043 -0.000001039 9 6 0.000016162 -0.000000055 0.000034708 10 1 -0.000005156 -0.000000046 -0.000007490 11 6 -0.000001494 -0.000024960 -0.000014168 12 1 -0.000002321 0.000006018 0.000001031 13 1 0.000004204 0.000000333 0.000007422 14 6 -0.000001713 0.000025112 -0.000014098 15 1 0.000004248 -0.000000371 0.000007365 16 1 -0.000002285 -0.000006029 0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034772 RMS 0.000011996 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022445 RMS 0.000005471 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 --- -0.03985 0.00455 0.00759 0.00945 0.01135 Eigenvalues --- 0.01542 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04296 0.04569 0.05224 0.05363 0.05465 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07182 Eigenvalues --- 0.07380 0.07580 0.08838 0.10563 0.11485 Eigenvalues --- 0.13866 0.15142 0.15274 0.34242 0.34807 Eigenvalues --- 0.34953 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35528 0.35582 0.35685 0.35882 0.41741 Eigenvalues --- 0.45072 0.47077 Eigenvectors required to have negative eigenvalues: R6 R9 R11 R2 R12 1 -0.56421 0.56421 -0.11339 0.11339 0.11339 R3 D11 D42 D4 D35 1 -0.11339 0.10870 0.10870 0.10870 0.10870 Angle between quadratic step and forces= 60.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R2 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R4 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R5 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R6 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R7 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R8 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R9 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R10 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R11 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R15 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R16 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 A1 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A2 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A3 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A4 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A8 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A9 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A10 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A11 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A15 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A16 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A17 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A18 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A19 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A20 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A21 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A22 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A23 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A24 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A27 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A28 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A29 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D2 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D3 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D4 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D5 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D6 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D7 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D8 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D9 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D10 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D11 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D12 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D13 -0.94284 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D14 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D15 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D16 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D17 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D18 1.02923 0.00000 0.00000 0.00002 0.00002 1.02925 D19 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D20 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D21 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D22 0.94284 0.00000 0.00000 0.00002 0.00002 0.94287 D23 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D24 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D25 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D26 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D27 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D28 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D29 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02925 D30 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D31 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D32 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D33 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D34 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D35 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D36 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D37 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D38 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D39 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D40 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D41 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D42 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.750361D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9675 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6354 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9524 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2537 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9645 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6341 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4944 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3893 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7501 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9645 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2537 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.7501 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.3892 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6355 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6354 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9524 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6341 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3893 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7501 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2537 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9645 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4945 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6341 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.7501 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.3892 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9646 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2537 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6211 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6147 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -89.7735 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.578 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.4284 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 65.1833 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -163.6148 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -22.6211 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 89.7736 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 41.4284 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.5779 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -65.1833 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.021 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 67.31 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.5252 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.5253 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.1943 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 58.9705 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 67.3099 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -171.3591 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.1943 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.021 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.5252 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -67.3099 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -67.31 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.1943 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 171.3591 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.5253 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -58.9705 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.1943 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 89.7735 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -22.6211 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -163.6147 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -65.1833 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.578 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 41.4284 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -89.7736 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 163.6147 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 22.621 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 65.1833 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -41.4284 -DE/DX = 0.0 ! ! 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0.00000149,0.00002496,0.00001417,0.00000232,-0.00000602,-0.00000103,-0 .00000420,-0.00000033,-0.00000742,0.00000171,-0.00002511,0.00001410,-0 .00000425,0.00000037,-0.00000736,0.00000228,0.00000603,-0.00000101|||@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 3 minutes 1.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 14:39:34 2013.