Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1624. 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 29-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Part_G\jhChairTS_DFT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check geom=connect ivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,40=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=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- jhChairTS_DFT ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4125 -0.00028 -0.27773 H -1.80421 -0.0002 -1.27973 C -0.97678 -1.20641 0.25658 H -1.3001 -2.12602 -0.19899 H -0.82266 -1.2784 1.31727 C -0.97727 1.20582 0.25701 H -1.30114 2.12557 -0.19787 H -0.82299 1.27698 1.31773 C 1.41248 0.00052 0.27769 H 1.80427 0.00086 1.27966 C 0.97747 -1.20592 -0.25654 H 1.30153 -2.12529 0.19898 H 0.82339 -1.27821 -1.31721 C 0.97653 1.20641 -0.25698 H 1.30009 2.12633 0.19776 H 0.82219 1.27755 -1.3177 Add virtual bond connecting atoms C11 and C3 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 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) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0205 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0203 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) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1935 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1956 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4928 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0071 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8758 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8568 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8216 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5632 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.4311 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0182 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8529 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8468 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8309 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.5615 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.4478 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1923 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.192 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.498 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8535 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.5783 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.431 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0048 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8832 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8099 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8475 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 100.5762 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.4472 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0181 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8539 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8216 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0719 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4978 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 91.2328 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7569 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8172 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -68.4522 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 18.0942 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.5185 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -91.2065 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.7787 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -35.7969 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) 68.478 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) 54.9525 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) 177.855 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) -66.4021 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) 177.853 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) -59.2445 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) 56.4984 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) -66.3951 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) 56.5073 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) 172.2502 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -55.0094 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -177.9234 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 66.3178 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -177.9177 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 59.1684 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) -56.5905 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 66.3168 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -56.5972 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -172.3561 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) 91.2401 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.0798 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.49 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) -68.4454 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.7654 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.8245 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) -91.2122 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 18.1069 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 164.5128 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) 68.4734 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.7925 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -35.8016 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 -1.412496 -0.000283 -0.277727 2 1 0 -1.804205 -0.000203 -1.279730 3 6 0 -0.976777 -1.206411 0.256577 4 1 0 -1.300098 -2.126020 -0.198991 5 1 0 -0.822661 -1.278396 1.317266 6 6 0 -0.977272 1.205821 0.257007 7 1 0 -1.301143 2.125573 -0.197872 8 1 0 -0.822988 1.276981 1.317725 9 6 0 1.412482 0.000519 0.277687 10 1 0 1.804273 0.000860 1.279660 11 6 0 0.977469 -1.205917 -0.256543 12 1 0 1.301532 -2.125288 0.198982 13 1 0 0.823393 -1.278208 -1.317209 14 6 0 0.976530 1.206407 -0.256983 15 1 0 1.300094 2.126330 0.197761 16 1 0 0.822192 1.277552 -1.317699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389271 2.121276 0.000000 4 H 2.130162 2.437462 1.075992 0.000000 5 H 2.127318 3.056403 1.074242 1.801513 0.000000 6 C 1.389261 2.121290 2.412232 3.378360 2.705437 7 H 2.130267 2.437706 3.378439 4.251593 3.756540 8 H 2.127061 3.056266 2.704981 3.756125 2.555377 9 C 2.879060 3.573881 2.676880 3.479581 2.777087 10 H 3.573942 4.423980 3.199757 4.043161 2.922104 11 C 2.676926 3.199746 2.020488 2.457074 2.392195 12 H 3.479776 4.043288 2.457304 2.631893 2.545580 13 H 2.777195 2.922152 2.392189 2.545272 3.106437 14 C 2.676560 3.199126 3.146561 4.036269 3.448129 15 H 3.479470 4.042499 4.036677 5.000089 4.165517 16 H 2.776371 2.920969 3.447420 4.164124 4.022618 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074240 1.801603 0.000000 9 C 2.676585 3.479335 2.776394 0.000000 10 H 3.199179 4.042415 2.921033 1.075849 0.000000 11 C 3.146622 4.036625 3.447426 1.389290 2.121282 12 H 4.036410 5.000123 4.164205 2.130155 2.437442 13 H 3.448326 4.165608 4.022740 2.127408 3.056448 14 C 2.020279 2.456859 2.392269 1.389277 2.121267 15 H 2.457080 2.631152 2.546211 2.130279 2.437688 16 H 2.392262 2.545920 3.106780 2.127090 3.056256 11 12 13 14 15 11 C 0.000000 12 H 1.075994 0.000000 13 H 1.074234 1.801388 0.000000 14 C 2.412325 3.378420 2.705706 0.000000 15 H 3.378513 4.251618 3.756761 1.075985 0.000000 16 H 2.705140 3.756250 2.555760 1.074244 1.801509 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 1.412496 0.000283 -0.277727 2 1 0 1.804205 0.000203 -1.279730 3 6 0 0.976777 1.206411 0.256577 4 1 0 1.300098 2.126020 -0.198991 5 1 0 0.822661 1.278396 1.317266 6 6 0 0.977273 -1.205821 0.257007 7 1 0 1.301144 -2.125573 -0.197872 8 1 0 0.822988 -1.276981 1.317725 9 6 0 -1.412482 -0.000519 0.277687 10 1 0 -1.804273 -0.000860 1.279660 11 6 0 -0.977469 1.205917 -0.256543 12 1 0 -1.301532 2.125288 0.198982 13 1 0 -0.823393 1.278208 -1.317209 14 6 0 -0.976530 -1.206407 -0.256983 15 1 0 -1.300094 -2.126330 0.197761 16 1 0 -0.822192 -1.277552 -1.317699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908792 4.0338247 2.4717819 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 231.7627555050 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) = -234.554468594 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 6.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -10.18063 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16427 -0.80947 -0.75412 -0.69866 -0.63357 Alpha occ. eigenvalues -- -0.55681 -0.54560 -0.47460 -0.45426 -0.43561 Alpha occ. eigenvalues -- -0.40535 -0.37429 -0.36277 -0.35923 -0.35146 Alpha occ. eigenvalues -- -0.33795 -0.25145 -0.19862 Alpha virt. eigenvalues -- 0.00314 0.05042 0.11106 0.11488 0.13350 Alpha virt. eigenvalues -- 0.14414 0.15285 0.15849 0.19325 0.19533 Alpha virt. eigenvalues -- 0.20365 0.20559 0.22947 0.31507 0.32009 Alpha virt. eigenvalues -- 0.36209 0.36529 0.50414 0.50716 0.51346 Alpha virt. eigenvalues -- 0.52546 0.57458 0.57529 0.60768 0.63210 Alpha virt. eigenvalues -- 0.63414 0.65707 0.67288 0.73333 0.75329 Alpha virt. eigenvalues -- 0.80035 0.81748 0.82563 0.85339 0.87109 Alpha virt. eigenvalues -- 0.87621 0.88490 0.91303 0.95032 0.95385 Alpha virt. eigenvalues -- 0.96039 0.97171 0.99106 1.07666 1.17179 Alpha virt. eigenvalues -- 1.18925 1.22743 1.23593 1.38002 1.39786 Alpha virt. eigenvalues -- 1.41911 1.54300 1.56242 1.56337 1.73331 Alpha virt. eigenvalues -- 1.74437 1.74772 1.79715 1.81814 1.90158 Alpha virt. eigenvalues -- 1.99392 2.02592 2.04834 2.07416 2.08753 Alpha virt. eigenvalues -- 2.10252 2.24498 2.27068 2.27313 2.27767 Alpha virt. eigenvalues -- 2.30201 2.31003 2.33053 2.50887 2.54261 Alpha virt. eigenvalues -- 2.60303 2.60512 2.77897 2.81350 2.86793 Alpha virt. eigenvalues -- 2.89750 4.17401 4.27040 4.28241 4.41856 Alpha virt. eigenvalues -- 4.42270 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786357 0.379947 0.566699 -0.028275 -0.033447 0.566652 2 H 0.379947 0.617823 -0.054908 -0.007556 0.005997 -0.054918 3 C 0.566699 -0.054908 5.088284 0.362207 0.377041 -0.046231 4 H -0.028275 -0.007556 0.362207 0.574626 -0.042438 0.005825 5 H -0.033447 0.005997 0.377041 -0.042438 0.571785 -0.009279 6 C 0.566652 -0.054918 -0.046231 0.005825 -0.009279 5.088273 7 H -0.028268 -0.007551 0.005825 -0.000231 -0.000096 0.362207 8 H -0.033472 0.006000 -0.009283 -0.000096 0.005328 0.377034 9 C -0.052446 -0.000374 -0.038324 0.001937 -0.006980 -0.038328 10 H -0.000374 0.000027 -0.001120 -0.000045 0.001549 -0.001128 11 C -0.038320 -0.001120 0.137327 -0.008705 -0.020630 -0.023396 12 H 0.001938 -0.000045 -0.008694 -0.000772 -0.002028 0.000595 13 H -0.006979 0.001549 -0.020631 -0.002029 0.002259 -0.000205 14 C -0.038331 -0.001128 -0.023398 0.000595 -0.000206 0.137391 15 H 0.001937 -0.000045 0.000595 -0.000002 -0.000044 -0.008709 16 H -0.006983 0.001554 -0.000205 -0.000045 0.000080 -0.020640 7 8 9 10 11 12 1 C -0.028268 -0.033472 -0.052446 -0.000374 -0.038320 0.001938 2 H -0.007551 0.006000 -0.000374 0.000027 -0.001120 -0.000045 3 C 0.005825 -0.009283 -0.038324 -0.001120 0.137327 -0.008694 4 H -0.000231 -0.000096 0.001937 -0.000045 -0.008705 -0.000772 5 H -0.000096 0.005328 -0.006980 0.001549 -0.020630 -0.002028 6 C 0.362207 0.377034 -0.038328 -0.001128 -0.023396 0.000595 7 H 0.574587 -0.042421 0.001937 -0.000045 0.000595 -0.000002 8 H -0.042421 0.571810 -0.006983 0.001554 -0.000205 -0.000045 9 C 0.001937 -0.006983 4.786360 0.379947 0.566697 -0.028272 10 H -0.000045 0.001554 0.379947 0.617822 -0.054906 -0.007557 11 C 0.000595 -0.000205 0.566697 -0.054906 5.088300 0.362202 12 H -0.000002 -0.000045 -0.028272 -0.007557 0.362202 0.574642 13 H -0.000044 0.000080 -0.033439 0.005997 0.377043 -0.042455 14 C -0.008719 -0.020638 0.566656 -0.054921 -0.046234 0.005824 15 H -0.000776 -0.002023 -0.028265 -0.007552 0.005824 -0.000231 16 H -0.002024 0.002261 -0.033471 0.006000 -0.009280 -0.000096 13 14 15 16 1 C -0.006979 -0.038331 0.001937 -0.006983 2 H 0.001549 -0.001128 -0.000045 0.001554 3 C -0.020631 -0.023398 0.000595 -0.000205 4 H -0.002029 0.000595 -0.000002 -0.000045 5 H 0.002259 -0.000206 -0.000044 0.000080 6 C -0.000205 0.137391 -0.008709 -0.020640 7 H -0.000044 -0.008719 -0.000776 -0.002024 8 H 0.000080 -0.020638 -0.002023 0.002261 9 C -0.033439 0.566656 -0.028265 -0.033471 10 H 0.005997 -0.054921 -0.007552 0.006000 11 C 0.377043 -0.046234 0.005824 -0.009280 12 H -0.042455 0.005824 -0.000231 -0.000096 13 H 0.571793 -0.009277 -0.000096 0.005324 14 C -0.009277 5.088297 0.362202 0.377034 15 H -0.000096 0.362202 0.574599 -0.042434 16 H 0.005324 0.377034 -0.042434 0.571831 Mulliken charges: 1 1 C -0.036637 2 H 0.114747 3 C -0.335184 4 H 0.145005 5 H 0.151109 6 C -0.335142 7 H 0.145027 8 H 0.151099 9 C -0.036652 10 H 0.114752 11 C -0.335191 12 H 0.144996 13 H 0.151110 14 C -0.335150 15 H 0.145020 16 H 0.151093 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078110 3 C -0.039070 6 C -0.039016 9 C 0.078099 11 C -0.039085 14 C -0.039038 APT charges: 1 1 C -0.409469 2 H 0.421624 3 C -0.870160 4 H 0.496834 5 H 0.367202 6 C -0.869961 7 H 0.496911 8 H 0.366997 9 C -0.409513 10 H 0.421635 11 C -0.870234 12 H 0.496883 13 H 0.367282 14 C -0.870025 15 H 0.496967 16 H 0.367027 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012155 3 C -0.006124 6 C -0.006053 9 C 0.012122 11 C -0.006070 14 C -0.006030 Electronic spatial extent (au): = 567.5675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2011 YY= -35.4640 ZZ= -36.1377 XY= -0.0020 XZ= -1.7058 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2668 YY= 2.4703 ZZ= 1.7966 XY= -0.0020 XZ= -1.7058 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= -0.0043 ZZZ= 0.0003 XYY= -0.0012 XXY= -0.0023 XXZ= 0.0002 XZZ= 0.0005 YZZ= 0.0030 YYZ= -0.0017 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7018 YYYY= -312.3992 ZZZZ= -90.7584 XXXY= -0.0127 XXXZ= -10.3617 YYYX= -0.0034 YYYZ= -0.0037 ZZZX= -1.5169 ZZZY= -0.0011 XXYY= -110.9241 XXZZ= -72.9723 YYZZ= -69.1462 XXYZ= -0.0011 YYXZ= -3.5259 ZZXY= -0.0006 N-N= 2.317627555050D+02 E-N=-1.005920885087D+03 KE= 2.325128307910D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.985 0.000 120.960 -11.614 -0.004 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 -0.009025078 -0.000031709 0.004130744 2 1 -0.002582990 0.000000608 -0.009832541 3 6 0.005822985 -0.002150624 -0.004194062 4 1 -0.003741563 -0.008021687 -0.002741507 5 1 0.000696108 -0.001045076 0.009240357 6 6 0.005853837 0.002152904 -0.004185557 7 1 -0.003751919 0.008018199 -0.002735538 8 1 0.000703959 0.001073701 0.009242921 9 6 0.009022896 -0.000021993 -0.004142060 10 1 0.002585060 -0.000001298 0.009831443 11 6 -0.005809188 -0.002140204 0.004198734 12 1 0.003735440 -0.008017516 0.002758022 13 1 -0.000699723 -0.001028066 -0.009248631 14 6 -0.005838628 0.002129037 0.004167273 15 1 0.003737942 0.008020108 0.002752255 16 1 -0.000709139 0.001063617 -0.009241855 ------------------------------------------------------------------- Cartesian Forces: Max 0.009832541 RMS 0.005243766 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012679747 RMS 0.004219417 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 --- -0.03856 0.00490 0.00822 0.00998 0.01195 Eigenvalues --- 0.01536 0.02510 0.02618 0.03857 0.03977 Eigenvalues --- 0.04160 0.04305 0.05333 0.05413 0.05421 Eigenvalues --- 0.05606 0.05684 0.05847 0.06159 0.06831 Eigenvalues --- 0.06984 0.07277 0.08293 0.10892 0.11934 Eigenvalues --- 0.13777 0.14648 0.15280 0.37524 0.37939 Eigenvalues --- 0.38062 0.38168 0.38196 0.38308 0.38315 Eigenvalues --- 0.38600 0.38672 0.38733 0.38941 0.45588 Eigenvalues --- 0.49275 0.51984 Eigenvectors required to have negative eigenvalues: R9 R6 D10 D41 D4 1 0.56467 -0.56463 -0.11329 -0.11328 -0.11322 D35 D7 D38 D1 D32 1 -0.11315 -0.11040 -0.11036 -0.11032 -0.11028 RFO step: Lambda0=6.187140456D-09 Lambda=-4.49347515D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01625288 RMS(Int)= 0.00045605 Iteration 2 RMS(Cart)= 0.00033292 RMS(Int)= 0.00027468 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.01011 0.00000 0.02609 0.02609 2.05915 R2 2.62534 0.01265 0.00000 0.02839 0.02839 2.65373 R3 2.62532 0.01268 0.00000 0.02839 0.02840 2.65372 R4 2.03333 0.00914 0.00000 0.02415 0.02415 2.05748 R5 2.03002 0.00929 0.00000 0.02477 0.02477 2.05480 R6 3.81817 0.00278 0.00000 -0.04505 -0.04505 3.77312 R7 2.03332 0.00914 0.00000 0.02415 0.02415 2.05748 R8 2.03002 0.00929 0.00000 0.02478 0.02478 2.05480 R9 3.81777 0.00276 0.00000 -0.04465 -0.04465 3.77313 R10 2.03306 0.01011 0.00000 0.02609 0.02609 2.05915 R11 2.62538 0.01263 0.00000 0.02836 0.02836 2.65374 R12 2.62535 0.01266 0.00000 0.02836 0.02837 2.65372 R13 2.03333 0.00915 0.00000 0.02415 0.02415 2.05748 R14 2.03001 0.00929 0.00000 0.02479 0.02479 2.05480 R15 2.03332 0.00915 0.00000 0.02416 0.02416 2.05748 R16 2.03003 0.00929 0.00000 0.02477 0.02477 2.05480 A1 2.06287 -0.00025 0.00000 -0.00638 -0.00675 2.05611 A2 2.06290 -0.00025 0.00000 -0.00641 -0.00678 2.05612 A3 2.10300 0.00018 0.00000 -0.00426 -0.00490 2.09809 A4 2.07707 0.00005 0.00000 -0.00688 -0.00757 2.06949 A5 2.07477 -0.00031 0.00000 -0.01065 -0.01118 2.06359 A6 1.77774 0.00058 0.00000 0.02111 0.02110 1.79883 A7 1.98656 -0.00042 0.00000 -0.01488 -0.01543 1.97114 A8 1.75516 0.00087 0.00000 0.02440 0.02438 1.77954 A9 1.68304 -0.00026 0.00000 0.01184 0.01197 1.69501 A10 2.07726 0.00005 0.00000 -0.00698 -0.00768 2.06958 A11 2.07437 -0.00030 0.00000 -0.01033 -0.01085 2.06352 A12 1.77756 0.00058 0.00000 0.02115 0.02114 1.79870 A13 1.98672 -0.00043 0.00000 -0.01503 -0.01556 1.97116 A14 1.75513 0.00087 0.00000 0.02443 0.02442 1.77955 A15 1.68333 -0.00026 0.00000 0.01161 0.01173 1.69506 A16 2.06285 -0.00025 0.00000 -0.00636 -0.00673 2.05612 A17 2.06284 -0.00024 0.00000 -0.00635 -0.00673 2.05611 A18 2.10309 0.00017 0.00000 -0.00435 -0.00499 2.09810 A19 1.77768 0.00060 0.00000 0.02117 0.02116 1.79884 A20 1.75542 0.00085 0.00000 0.02416 0.02414 1.77956 A21 1.68304 -0.00027 0.00000 0.01185 0.01198 1.69502 A22 2.07703 0.00005 0.00000 -0.00684 -0.00754 2.06949 A23 2.07490 -0.00033 0.00000 -0.01078 -0.01131 2.06359 A24 1.98636 -0.00041 0.00000 -0.01470 -0.01524 1.97112 A25 1.77757 0.00059 0.00000 0.02115 0.02114 1.79871 A26 1.75539 0.00085 0.00000 0.02419 0.02417 1.77956 A27 1.68332 -0.00027 0.00000 0.01160 0.01173 1.69505 A28 2.07726 0.00005 0.00000 -0.00698 -0.00767 2.06959 A29 2.07439 -0.00031 0.00000 -0.01034 -0.01087 2.06353 A30 1.98656 -0.00042 0.00000 -0.01488 -0.01541 1.97115 D1 -0.31541 -0.00129 0.00000 -0.05613 -0.05592 -0.37134 D2 -2.87103 0.00010 0.00000 0.00814 0.00797 -2.86306 D3 1.59231 0.00017 0.00000 -0.01536 -0.01532 1.57699 D4 -3.10244 -0.00023 0.00000 -0.00129 -0.00115 -3.10359 D5 0.62513 0.00117 0.00000 0.06299 0.06274 0.68787 D6 -1.19472 0.00123 0.00000 0.03949 0.03945 -1.15526 D7 0.31580 0.00130 0.00000 0.05597 0.05576 0.37156 D8 2.87139 -0.00009 0.00000 -0.00820 -0.00803 2.86337 D9 -1.59185 -0.00016 0.00000 0.01516 0.01512 -1.57673 D10 3.10282 0.00023 0.00000 0.00113 0.00099 3.10381 D11 -0.62477 -0.00116 0.00000 -0.06304 -0.06280 -0.68757 D12 1.19517 -0.00122 0.00000 -0.03968 -0.03965 1.15552 D13 0.95910 -0.00066 0.00000 -0.01212 -0.01239 0.94671 D14 3.10415 -0.00008 0.00000 -0.00299 -0.00302 3.10113 D15 -1.15894 -0.00039 0.00000 -0.00998 -0.01014 -1.16908 D16 3.10412 -0.00008 0.00000 -0.00297 -0.00299 3.10113 D17 -1.03401 0.00050 0.00000 0.00616 0.00637 -1.02764 D18 0.98608 0.00019 0.00000 -0.00083 -0.00075 0.98534 D19 -1.15881 -0.00040 0.00000 -0.01010 -0.01026 -1.16907 D20 0.98624 0.00019 0.00000 -0.00097 -0.00089 0.98535 D21 3.00633 -0.00012 0.00000 -0.00796 -0.00801 2.99832 D22 -0.96009 0.00066 0.00000 0.01253 0.01279 -0.94730 D23 -3.10535 0.00008 0.00000 0.00354 0.00357 -3.10178 D24 1.15746 0.00040 0.00000 0.01077 0.01093 1.16839 D25 -3.10525 0.00008 0.00000 0.00347 0.00349 -3.10176 D26 1.03268 -0.00050 0.00000 -0.00552 -0.00573 1.02695 D27 -0.98769 -0.00018 0.00000 0.00171 0.00162 -0.98607 D28 1.15745 0.00041 0.00000 0.01079 0.01095 1.16839 D29 -0.98781 -0.00017 0.00000 0.00180 0.00172 -0.98608 D30 -3.00818 0.00015 0.00000 0.00903 0.00908 -2.99910 D31 1.59244 0.00016 0.00000 -0.01547 -0.01543 1.57701 D32 -0.31555 -0.00129 0.00000 -0.05601 -0.05580 -0.37135 D33 -2.87089 0.00010 0.00000 0.00804 0.00786 -2.86303 D34 -1.19460 0.00123 0.00000 0.03939 0.03936 -1.15524 D35 -3.10259 -0.00022 0.00000 -0.00115 -0.00101 -3.10360 D36 0.62525 0.00116 0.00000 0.06290 0.06265 0.68790 D37 -1.59195 -0.00015 0.00000 0.01524 0.01521 -1.57675 D38 0.31602 0.00129 0.00000 0.05575 0.05555 0.37157 D39 2.87129 -0.00009 0.00000 -0.00810 -0.00793 2.86336 D40 1.19509 -0.00122 0.00000 -0.03962 -0.03959 1.15550 D41 3.10306 0.00022 0.00000 0.00089 0.00075 3.10382 D42 -0.62486 -0.00116 0.00000 -0.06296 -0.06272 -0.68758 Item Value Threshold Converged? Maximum Force 0.012680 0.000450 NO RMS Force 0.004219 0.000300 NO Maximum Displacement 0.036762 0.001800 NO RMS Displacement 0.016112 0.001200 NO Predicted change in Energy=-2.373983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429996 -0.000385 -0.274317 2 1 0 -1.818020 -0.000384 -1.292545 3 6 0 -0.966161 -1.217769 0.249969 4 1 0 -1.315412 -2.145474 -0.200377 5 1 0 -0.827108 -1.294936 1.325628 6 6 0 -0.966791 1.217127 0.250212 7 1 0 -1.316630 2.144794 -0.199750 8 1 0 -0.827529 1.293986 1.325866 9 6 0 1.430039 0.000443 0.274302 10 1 0 1.818081 0.000696 1.292522 11 6 0 0.966893 -1.217225 -0.249943 12 1 0 1.316696 -2.144715 0.200418 13 1 0 0.827893 -1.294512 -1.325600 14 6 0 0.966125 1.217677 -0.250247 15 1 0 1.315441 2.145560 0.199674 16 1 0 0.826802 1.294435 -1.325902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089656 0.000000 3 C 1.404295 2.141737 0.000000 4 H 2.149420 2.459036 1.088771 0.000000 5 H 2.144566 3.084250 1.087352 1.813986 0.000000 6 C 1.404287 2.141733 2.434896 3.410520 2.736145 7 H 2.149466 2.459143 3.410558 4.290268 3.794490 8 H 2.144516 3.084241 2.735998 3.794381 2.588922 9 C 2.912179 3.606230 2.688198 3.516786 2.806779 10 H 3.606243 4.461368 3.213033 4.080879 2.945638 11 C 2.688192 3.213015 1.996650 2.464349 2.388912 12 H 3.516795 4.080875 2.464371 2.662448 2.565954 13 H 2.806782 2.945626 2.388920 2.565934 3.125386 14 C 2.688056 3.212712 3.148863 4.064317 3.465875 15 H 3.516699 4.080487 4.064508 5.049198 4.206579 16 H 2.806336 2.944953 3.465437 4.205812 4.058432 6 7 8 9 10 6 C 0.000000 7 H 1.088770 0.000000 8 H 1.087352 1.814001 0.000000 9 C 2.688065 3.516697 2.806360 0.000000 10 H 3.212729 4.080496 2.944989 1.089656 0.000000 11 C 3.148867 4.064502 3.465445 1.404298 2.141741 12 H 4.064330 5.049202 4.205829 2.149421 2.459039 13 H 3.465891 4.206584 4.058450 2.144569 3.084251 14 C 1.996653 2.464359 2.388964 1.404288 2.141730 15 H 2.464372 2.662206 2.566283 2.149472 2.459147 16 H 2.388951 2.566248 3.125489 2.144519 3.084240 11 12 13 14 15 11 C 0.000000 12 H 1.088772 0.000000 13 H 1.087352 1.813975 0.000000 14 C 2.434902 3.410525 2.736162 0.000000 15 H 3.410567 4.290276 3.794505 1.088770 0.000000 16 H 2.736010 3.794391 2.588947 1.087353 1.813992 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 1.431475 -0.000014 -0.266585 2 1 0 1.824993 -0.000126 -1.282702 3 6 0 0.965128 1.217495 0.255175 4 1 0 1.317043 2.145105 -0.193288 5 1 0 0.820287 1.294711 1.330067 6 6 0 0.965133 -1.217400 0.255447 7 1 0 1.317159 -2.145163 -0.192608 8 1 0 0.820044 -1.294210 1.330335 9 6 0 -1.431481 -0.000103 0.266579 10 1 0 -1.825016 -0.000244 1.282689 11 6 0 -0.965199 1.217441 -0.255170 12 1 0 -1.317192 2.145026 0.193285 13 1 0 -0.820371 1.294678 -1.330062 14 6 0 -0.965052 -1.217462 -0.255443 15 1 0 -1.317031 -2.145250 0.192595 16 1 0 -0.819941 -1.294268 -1.330329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5177301 4.0191696 2.4440772 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 230.2083990836 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Part_G\jhChairTS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000004 0.002833 0.000128 Ang= 0.32 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) = -234.556905044 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 -0.001427643 -0.000001294 0.000808294 2 1 0.000120289 0.000000493 -0.000602747 3 6 0.001310193 -0.000203384 -0.000738268 4 1 -0.000281321 -0.000418751 -0.000029315 5 1 -0.000137003 -0.000157998 0.000507780 6 6 0.001308266 0.000199200 -0.000736510 7 1 -0.000281434 0.000416785 -0.000033229 8 1 -0.000137897 0.000164772 0.000507292 9 6 0.001426123 -0.000001018 -0.000807988 10 1 -0.000120383 0.000000065 0.000602746 11 6 -0.001306735 -0.000202276 0.000737464 12 1 0.000280456 -0.000418294 0.000030788 13 1 0.000135853 -0.000156866 -0.000507943 14 6 -0.001307778 0.000198349 0.000734207 15 1 0.000280942 0.000416275 0.000034659 16 1 0.000138073 0.000163942 -0.000507230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427643 RMS 0.000604466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000854644 RMS 0.000268660 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 --- -0.03855 0.00490 0.00872 0.01044 0.01194 Eigenvalues --- 0.01539 0.02510 0.02618 0.03855 0.03976 Eigenvalues --- 0.04158 0.04309 0.05331 0.05410 0.05425 Eigenvalues --- 0.05603 0.05682 0.05845 0.06162 0.06827 Eigenvalues --- 0.06981 0.07275 0.08313 0.10884 0.11914 Eigenvalues --- 0.13764 0.14647 0.15270 0.37521 0.37939 Eigenvalues --- 0.37980 0.38168 0.38196 0.38299 0.38315 Eigenvalues --- 0.38518 0.38600 0.38672 0.38940 0.45585 Eigenvalues --- 0.49275 0.51555 Eigenvectors required to have negative eigenvalues: R9 R6 D10 D41 D4 1 0.56630 -0.56624 -0.11130 -0.11129 -0.11122 D35 D7 D38 D1 D32 1 -0.11115 -0.10812 -0.10808 -0.10801 -0.10798 RFO step: Lambda0=2.930298365D-12 Lambda=-1.32470817D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00573593 RMS(Int)= 0.00006859 Iteration 2 RMS(Cart)= 0.00004954 RMS(Int)= 0.00004932 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004932 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 0.00503 0.00503 2.65875 R4 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 R5 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R6 3.77312 -0.00027 0.00000 -0.04541 -0.04541 3.72771 R7 2.05748 0.00046 0.00000 0.00204 0.00204 2.05951 R8 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R9 3.77313 -0.00027 0.00000 -0.04542 -0.04542 3.72771 R10 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R11 2.65374 0.00085 0.00000 0.00501 0.00501 2.65875 R12 2.65372 0.00085 0.00000 0.00502 0.00502 2.65874 R13 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R14 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R15 2.05748 0.00046 0.00000 0.00204 0.00204 2.05951 R16 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 A1 2.05611 -0.00006 0.00000 -0.00243 -0.00250 2.05361 A2 2.05612 -0.00006 0.00000 -0.00244 -0.00250 2.05361 A3 2.09809 0.00004 0.00000 -0.00380 -0.00393 2.09416 A4 2.06949 0.00002 0.00000 -0.00453 -0.00461 2.06488 A5 2.06359 -0.00007 0.00000 -0.00400 -0.00413 2.05946 A6 1.79883 0.00008 0.00000 0.00849 0.00851 1.80734 A7 1.97114 -0.00009 0.00000 -0.00640 -0.00650 1.96464 A8 1.77954 0.00009 0.00000 0.00646 0.00646 1.78600 A9 1.69501 0.00005 0.00000 0.00914 0.00915 1.70415 A10 2.06958 0.00002 0.00000 -0.00460 -0.00469 2.06489 A11 2.06352 -0.00007 0.00000 -0.00394 -0.00407 2.05946 A12 1.79870 0.00008 0.00000 0.00860 0.00862 1.80732 A13 1.97116 -0.00009 0.00000 -0.00642 -0.00652 1.96464 A14 1.77955 0.00009 0.00000 0.00646 0.00646 1.78601 A15 1.69506 0.00005 0.00000 0.00908 0.00909 1.70416 A16 2.05612 -0.00006 0.00000 -0.00243 -0.00250 2.05361 A17 2.05611 -0.00006 0.00000 -0.00243 -0.00250 2.05361 A18 2.09810 0.00004 0.00000 -0.00380 -0.00393 2.09416 A19 1.79884 0.00008 0.00000 0.00849 0.00851 1.80735 A20 1.77956 0.00009 0.00000 0.00643 0.00643 1.78600 A21 1.69502 0.00005 0.00000 0.00913 0.00914 1.70415 A22 2.06949 0.00002 0.00000 -0.00452 -0.00461 2.06488 A23 2.06359 -0.00007 0.00000 -0.00400 -0.00413 2.05947 A24 1.97112 -0.00009 0.00000 -0.00638 -0.00648 1.96464 A25 1.79871 0.00008 0.00000 0.00859 0.00861 1.80732 A26 1.77956 0.00009 0.00000 0.00644 0.00645 1.78601 A27 1.69505 0.00005 0.00000 0.00910 0.00911 1.70416 A28 2.06959 0.00001 0.00000 -0.00461 -0.00469 2.06489 A29 2.06353 -0.00007 0.00000 -0.00394 -0.00407 2.05946 A30 1.97115 -0.00009 0.00000 -0.00641 -0.00650 1.96464 D1 -0.37134 -0.00025 0.00000 -0.02023 -0.02019 -0.39153 D2 -2.86306 0.00002 0.00000 0.00605 0.00602 -2.85704 D3 1.57699 -0.00007 0.00000 -0.00864 -0.00863 1.56836 D4 -3.10359 0.00001 0.00000 0.00349 0.00351 -3.10008 D5 0.68787 0.00027 0.00000 0.02977 0.02972 0.71759 D6 -1.15526 0.00019 0.00000 0.01508 0.01507 -1.14020 D7 0.37156 0.00025 0.00000 0.02007 0.02003 0.39159 D8 2.86337 -0.00002 0.00000 -0.00628 -0.00625 2.85711 D9 -1.57673 0.00007 0.00000 0.00844 0.00843 -1.56830 D10 3.10381 -0.00001 0.00000 -0.00365 -0.00367 3.10014 D11 -0.68757 -0.00028 0.00000 -0.03000 -0.02995 -0.71752 D12 1.15552 -0.00019 0.00000 -0.01528 -0.01527 1.14025 D13 0.94671 -0.00012 0.00000 -0.00324 -0.00326 0.94346 D14 3.10113 -0.00003 0.00000 -0.00209 -0.00209 3.09904 D15 -1.16908 -0.00008 0.00000 -0.00458 -0.00460 -1.17368 D16 3.10113 -0.00003 0.00000 -0.00209 -0.00209 3.09904 D17 -1.02764 0.00006 0.00000 -0.00094 -0.00092 -1.02856 D18 0.98534 0.00001 0.00000 -0.00342 -0.00343 0.98190 D19 -1.16907 -0.00008 0.00000 -0.00458 -0.00460 -1.17368 D20 0.98535 0.00001 0.00000 -0.00343 -0.00344 0.98191 D21 2.99832 -0.00005 0.00000 -0.00592 -0.00595 2.99237 D22 -0.94730 0.00012 0.00000 0.00371 0.00372 -0.94358 D23 -3.10178 0.00003 0.00000 0.00261 0.00261 -3.09917 D24 1.16839 0.00009 0.00000 0.00512 0.00515 1.17354 D25 -3.10176 0.00003 0.00000 0.00259 0.00259 -3.09917 D26 1.02695 -0.00006 0.00000 0.00149 0.00148 1.02843 D27 -0.98607 0.00000 0.00000 0.00401 0.00402 -0.98205 D28 1.16839 0.00009 0.00000 0.00512 0.00515 1.17354 D29 -0.98608 0.00000 0.00000 0.00403 0.00403 -0.98205 D30 -2.99910 0.00005 0.00000 0.00654 0.00657 -2.99253 D31 1.57701 -0.00007 0.00000 -0.00866 -0.00865 1.56835 D32 -0.37135 -0.00025 0.00000 -0.02022 -0.02018 -0.39153 D33 -2.86303 0.00002 0.00000 0.00602 0.00599 -2.85704 D34 -1.15524 0.00019 0.00000 0.01506 0.01505 -1.14019 D35 -3.10360 0.00001 0.00000 0.00350 0.00352 -3.10008 D36 0.68790 0.00027 0.00000 0.02974 0.02969 0.71759 D37 -1.57675 0.00007 0.00000 0.00845 0.00845 -1.56830 D38 0.37157 0.00024 0.00000 0.02005 0.02002 0.39159 D39 2.86336 -0.00002 0.00000 -0.00628 -0.00625 2.85711 D40 1.15550 -0.00019 0.00000 -0.01527 -0.01525 1.14025 D41 3.10382 -0.00001 0.00000 -0.00366 -0.00368 3.10014 D42 -0.68758 -0.00028 0.00000 -0.02999 -0.02995 -0.71752 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.022176 0.001800 NO RMS Displacement 0.005729 0.001200 NO Predicted change in Energy=-6.706186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429816 -0.000444 -0.271697 2 1 0 -1.814377 -0.000543 -1.292242 3 6 0 -0.954426 -1.218687 0.247335 4 1 0 -1.310787 -2.145781 -0.201301 5 1 0 -0.824732 -1.299054 1.325120 6 6 0 -0.955113 1.218055 0.247358 7 1 0 -1.312029 2.144965 -0.201217 8 1 0 -0.825404 1.298443 1.325140 9 6 0 1.429857 0.000388 0.271686 10 1 0 1.814419 0.000538 1.292230 11 6 0 0.955168 -1.218142 -0.247313 12 1 0 1.312060 -2.145019 0.201348 13 1 0 0.825519 -1.298614 -1.325096 14 6 0 0.954453 1.218600 -0.247402 15 1 0 1.310832 2.145728 0.201148 16 1 0 0.824698 1.298884 -1.325186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090596 0.000000 3 C 1.406948 2.143289 0.000000 4 H 2.149789 2.458821 1.089848 0.000000 5 H 2.145306 3.084820 1.088532 1.811949 0.000000 6 C 1.406947 2.143288 2.436742 3.412212 2.741242 7 H 2.149795 2.458839 3.412218 4.290745 3.798476 8 H 2.145299 3.084821 2.741214 3.798459 2.597496 9 C 2.910841 3.601517 2.677974 3.512960 2.807391 10 H 3.601518 4.455071 3.200753 4.074829 2.941962 11 C 2.677971 3.200751 1.972620 2.448915 2.376371 12 H 3.512955 4.074825 2.448911 2.653574 2.558203 13 H 2.807388 2.941959 2.376370 2.558205 3.122015 14 C 2.677946 3.200690 3.135116 4.056167 3.460766 15 H 3.512946 4.074754 4.056207 5.044987 4.206004 16 H 2.807299 2.941822 3.460675 4.205845 4.061284 6 7 8 9 10 6 C 0.000000 7 H 1.089848 0.000000 8 H 1.088531 1.811951 0.000000 9 C 2.677945 3.512945 2.807297 0.000000 10 H 3.200690 4.074755 2.941821 1.090596 0.000000 11 C 3.135112 4.056204 3.460671 1.406948 2.143289 12 H 4.056163 5.044984 4.205840 2.149789 2.458821 13 H 3.460764 4.206002 4.061281 2.145307 3.084820 14 C 1.972620 2.448923 2.376374 1.406947 2.143288 15 H 2.448923 2.653545 2.558272 2.149796 2.458841 16 H 2.376375 2.558273 3.122029 2.145299 3.084821 11 12 13 14 15 11 C 0.000000 12 H 1.089849 0.000000 13 H 1.088532 1.811948 0.000000 14 C 2.436742 3.412212 2.741243 0.000000 15 H 3.412218 4.290747 3.798478 1.089848 0.000000 16 H 2.741214 3.798460 2.597498 1.088531 1.811951 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 1.431793 -0.000054 -0.261183 2 1 0 1.823839 -0.000092 -1.278876 3 6 0 0.952992 1.218347 0.254330 4 1 0 1.312933 2.145321 -0.191687 5 1 0 0.815411 1.298770 1.331133 6 6 0 0.952904 -1.218395 0.254386 7 1 0 1.312809 -2.145424 -0.191545 8 1 0 0.815257 -1.298727 1.331187 9 6 0 -1.431794 0.000030 0.261182 10 1 0 -1.823841 0.000017 1.278875 11 6 0 -0.952918 1.218402 -0.254330 12 1 0 -1.312801 2.145399 0.191688 13 1 0 -0.815332 1.298818 -1.331133 14 6 0 -0.952977 -1.218340 -0.254385 15 1 0 -1.312937 -2.145348 0.191545 16 1 0 -0.815336 -1.298680 -1.331187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155752 4.0607708 2.4562932 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 230.5406619963 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= 4.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Part_G\jhChairTS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001252 0.000031 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) = -234.556981067 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 -0.000190126 -0.000000147 -0.000053911 2 1 0.000059547 0.000000144 0.000033483 3 6 0.000194900 -0.000156896 -0.000020328 4 1 0.000004352 0.000019762 0.000028403 5 1 -0.000030995 -0.000028736 -0.000018789 6 6 0.000194211 0.000156335 -0.000020066 7 1 0.000004908 -0.000020018 0.000027578 8 1 -0.000031880 0.000029812 -0.000018693 9 6 0.000189921 -0.000000349 0.000053978 10 1 -0.000059608 0.000000153 -0.000033491 11 6 -0.000194652 -0.000157417 0.000020181 12 1 -0.000004104 0.000019907 -0.000028438 13 1 0.000031057 -0.000028574 0.000018938 14 6 -0.000194427 0.000156352 0.000020015 15 1 -0.000004850 -0.000020110 -0.000027510 16 1 0.000031747 0.000029784 0.000018650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194900 RMS 0.000085667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169342 RMS 0.000043119 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 --- -0.03854 0.00490 0.00777 0.01001 0.01194 Eigenvalues --- 0.01537 0.02509 0.02617 0.03853 0.03974 Eigenvalues --- 0.04156 0.04306 0.05331 0.05408 0.05425 Eigenvalues --- 0.05600 0.05679 0.05844 0.06163 0.06823 Eigenvalues --- 0.06978 0.07272 0.08314 0.10874 0.11892 Eigenvalues --- 0.13749 0.14638 0.15258 0.37518 0.37939 Eigenvalues --- 0.37980 0.38168 0.38196 0.38300 0.38315 Eigenvalues --- 0.38522 0.38600 0.38672 0.38939 0.45582 Eigenvalues --- 0.49274 0.51426 Eigenvectors required to have negative eigenvalues: R9 R6 D10 D41 D4 1 -0.56666 0.56660 0.11060 0.11059 0.11052 D35 D7 D38 D1 D32 1 0.11045 0.10727 0.10723 0.10716 0.10713 RFO step: Lambda0=1.494290802D-14 Lambda=-4.01985951D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133785 RMS(Int)= 0.00000219 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 0.00103 0.00103 2.65978 R3 2.65875 0.00017 0.00000 0.00104 0.00104 2.65978 R4 2.05952 -0.00003 0.00000 0.00007 0.00007 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 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R8 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R9 3.72771 -0.00010 0.00000 -0.00959 -0.00959 3.71812 R10 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R11 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R12 2.65874 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 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R16 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 A1 2.05361 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A2 2.05361 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A3 2.09416 0.00003 0.00000 -0.00060 -0.00060 2.09356 A4 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A5 2.05946 -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 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A10 2.06489 0.00002 0.00000 -0.00097 -0.00098 2.06392 A11 2.05946 -0.00001 0.00000 -0.00058 -0.00059 2.05887 A12 1.80732 -0.00001 0.00000 0.00144 0.00144 1.80876 A13 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A14 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A15 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A16 2.05361 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A17 2.05361 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A18 2.09416 0.00003 0.00000 -0.00059 -0.00060 2.09356 A19 1.80735 -0.00001 0.00000 0.00141 0.00141 1.80876 A20 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A21 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A22 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A23 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A24 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A25 1.80732 0.00000 0.00000 0.00144 0.00144 1.80876 A26 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A27 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A28 2.06489 0.00002 0.00000 -0.00098 -0.00098 2.06392 A29 2.05946 -0.00001 0.00000 -0.00058 -0.00059 2.05887 A30 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 D1 -0.39153 -0.00002 0.00000 -0.00328 -0.00328 -0.39481 D2 -2.85704 0.00000 0.00000 0.00143 0.00143 -2.85562 D3 1.56836 -0.00002 0.00000 -0.00151 -0.00151 1.56684 D4 -3.10008 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 0.00253 0.00253 -1.13766 D7 0.39159 0.00002 0.00000 0.00323 0.00323 0.39481 D8 2.85711 0.00000 0.00000 -0.00150 -0.00150 2.85562 D9 -1.56830 0.00002 0.00000 0.00146 0.00146 -1.56684 D10 3.10014 0.00000 0.00000 -0.00082 -0.00082 3.09932 D11 -0.71752 -0.00002 0.00000 -0.00554 -0.00554 -0.72306 D12 1.14025 0.00000 0.00000 -0.00259 -0.00259 1.13766 D13 0.94346 -0.00003 0.00000 -0.00061 -0.00061 0.94285 D14 3.09904 -0.00001 0.00000 -0.00064 -0.00064 3.09840 D15 -1.17368 -0.00002 0.00000 -0.00110 -0.00110 -1.17478 D16 3.09904 -0.00001 0.00000 -0.00064 -0.00064 3.09840 D17 -1.02856 0.00001 0.00000 -0.00067 -0.00067 -1.02923 D18 0.98190 -0.00001 0.00000 -0.00113 -0.00113 0.98078 D19 -1.17368 -0.00002 0.00000 -0.00110 -0.00110 -1.17478 D20 0.98191 -0.00001 0.00000 -0.00113 -0.00113 0.98078 D21 2.99237 -0.00002 0.00000 -0.00159 -0.00159 2.99078 D22 -0.94358 0.00003 0.00000 0.00073 0.00073 -0.94285 D23 -3.09917 0.00001 0.00000 0.00077 0.00077 -3.09840 D24 1.17354 0.00002 0.00000 0.00124 0.00124 1.17478 D25 -3.09917 0.00001 0.00000 0.00077 0.00077 -3.09840 D26 1.02843 -0.00001 0.00000 0.00080 0.00080 1.02923 D27 -0.98205 0.00001 0.00000 0.00127 0.00127 -0.98078 D28 1.17354 0.00002 0.00000 0.00124 0.00124 1.17478 D29 -0.98205 0.00001 0.00000 0.00127 0.00127 -0.98078 D30 -2.99253 0.00002 0.00000 0.00174 0.00175 -2.99078 D31 1.56835 -0.00002 0.00000 -0.00151 -0.00151 1.56684 D32 -0.39153 -0.00002 0.00000 -0.00328 -0.00328 -0.39481 D33 -2.85704 0.00000 0.00000 0.00143 0.00143 -2.85562 D34 -1.14019 0.00000 0.00000 0.00253 0.00253 -1.13766 D35 -3.10008 0.00000 0.00000 0.00076 0.00076 -3.09932 D36 0.71759 0.00002 0.00000 0.00547 0.00547 0.72306 D37 -1.56830 0.00002 0.00000 0.00146 0.00146 -1.56684 D38 0.39159 0.00002 0.00000 0.00323 0.00323 0.39481 D39 2.85711 0.00000 0.00000 -0.00150 -0.00149 2.85562 D40 1.14025 0.00000 0.00000 -0.00258 -0.00258 1.13767 D41 3.10014 0.00000 0.00000 -0.00081 -0.00081 3.09932 D42 -0.71752 -0.00002 0.00000 -0.00554 -0.00554 -0.72306 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004740 0.001800 NO RMS Displacement 0.001338 0.001200 NO Predicted change in Energy=-2.009898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429326 -0.000458 -0.271183 2 1 0 -1.813296 -0.000582 -1.291889 3 6 0 -0.951918 -1.218948 0.246899 4 1 0 -1.309494 -2.145688 -0.201584 5 1 0 -0.824069 -1.300156 1.324903 6 6 0 -0.952621 1.218321 0.246866 7 1 0 -1.310730 2.144843 -0.201642 8 1 0 -0.824817 1.299631 1.324868 9 6 0 1.429366 0.000373 0.271172 10 1 0 1.813336 0.000497 1.291878 11 6 0 0.952661 -1.218406 -0.246877 12 1 0 1.310771 -2.144928 0.201631 13 1 0 0.824858 -1.299716 -1.324879 14 6 0 0.951958 1.218863 -0.246910 15 1 0 1.309535 2.145603 0.201573 16 1 0 0.824109 1.300070 -1.324914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143422 0.000000 4 H 2.149702 2.458467 1.089883 0.000000 5 H 2.145469 3.084649 1.088592 1.811278 0.000000 6 C 1.407496 2.143421 2.437269 3.412481 2.742519 7 H 2.149702 2.458467 3.412481 4.290532 3.799368 8 H 2.145470 3.084650 2.742520 3.799368 2.599787 9 C 2.909685 3.599725 2.675415 3.511472 2.807079 10 H 3.599725 4.452900 3.197758 4.072912 2.940866 11 C 2.675416 3.197759 1.967546 2.445251 2.373593 12 H 3.511472 4.072912 2.445250 2.651108 2.555958 13 H 2.807079 2.940866 2.373593 2.555958 3.120946 14 C 2.675416 3.197759 3.132334 4.054187 3.459815 15 H 3.511472 4.072912 4.054187 5.043514 4.205637 16 H 2.807079 2.940866 3.459815 4.205637 4.061920 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811278 0.000000 9 C 2.675416 3.511472 2.807078 0.000000 10 H 3.197759 4.072912 2.940866 1.090539 0.000000 11 C 3.132335 4.054187 3.459815 1.407496 2.143421 12 H 4.054187 5.043514 4.205637 2.149701 2.458467 13 H 3.459816 4.205638 4.061920 2.145470 3.084650 14 C 1.967546 2.445250 2.373592 1.407496 2.143422 15 H 2.445251 2.651108 2.555957 2.149701 2.458467 16 H 2.373593 2.555958 3.120946 2.145470 3.084650 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 2.437269 3.412481 2.742520 0.000000 15 H 3.412481 4.290531 3.799368 1.089883 0.000000 16 H 2.742519 3.799367 2.599787 1.088592 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 0.000005 -0.260183 2 1 0 1.823193 0.000006 -1.277908 3 6 0 0.950359 1.218638 0.254200 4 1 0 1.311636 2.145270 -0.191531 5 1 0 0.814251 1.299896 1.331189 6 6 0 0.950368 -1.218631 0.254200 7 1 0 1.311651 -2.145261 -0.191532 8 1 0 0.814259 -1.299891 1.331189 9 6 0 -1.431388 -0.000005 0.260183 10 1 0 -1.823192 -0.000006 1.277908 11 6 0 -0.950369 1.218631 -0.254200 12 1 0 -1.311651 2.145261 0.191532 13 1 0 -0.814260 1.299891 -1.331189 14 6 0 -0.950359 -1.218638 -0.254200 15 1 0 -1.311636 -2.145270 0.191532 16 1 0 -0.814251 -1.299896 -1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147762 4.0709070 2.4592541 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 230.6276560411 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Part_G\jhChairTS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000234 -0.000017 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 8 cycles NFock= 8 Conv=0.60D-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 -0.000016127 -0.000000059 -0.000034561 2 1 0.000005155 0.000000002 0.000007530 3 6 0.000001469 -0.000024868 0.000014181 4 1 0.000002321 0.000006042 -0.000001046 5 1 -0.000004211 0.000000314 -0.000007530 6 6 0.000001677 0.000024987 0.000014037 7 1 0.000002281 -0.000006061 -0.000001002 8 1 -0.000004304 -0.000000340 -0.000007452 9 6 0.000016232 0.000000072 0.000034545 10 1 -0.000005148 0.000000045 -0.000007499 11 6 -0.000001744 -0.000025113 -0.000014152 12 1 -0.000002269 0.000006046 0.000001018 13 1 0.000004289 0.000000357 0.000007510 14 6 -0.000001533 0.000024924 -0.000014080 15 1 -0.000002331 -0.000006029 0.000001021 16 1 0.000004243 -0.000000319 0.000007480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034561 RMS 0.000011945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022347 RMS 0.000005454 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 --- -0.03854 0.00490 0.00787 0.01006 0.01194 Eigenvalues --- 0.01538 0.02509 0.02617 0.03853 0.03974 Eigenvalues --- 0.04155 0.04306 0.05330 0.05407 0.05424 Eigenvalues --- 0.05600 0.05679 0.05844 0.06159 0.06822 Eigenvalues --- 0.06977 0.07272 0.08306 0.10873 0.11888 Eigenvalues --- 0.13746 0.14636 0.15255 0.37517 0.37939 Eigenvalues --- 0.37964 0.38168 0.38196 0.38299 0.38315 Eigenvalues --- 0.38513 0.38600 0.38672 0.38939 0.45581 Eigenvalues --- 0.49274 0.51439 Eigenvectors required to have negative eigenvalues: R9 R6 D10 D41 D4 1 0.56673 -0.56666 -0.11047 -0.11047 -0.11039 D35 D7 D38 D1 D32 1 -0.11032 -0.10712 -0.10708 -0.10701 -0.10698 RFO step: Lambda0=8.257283746D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002499 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 0.00001 0.00000 0.00012 0.00012 3.71824 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00001 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 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 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 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 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 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 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 0.00000 0.00000 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 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 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 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D8 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D9 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D10 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D11 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D12 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D13 0.94285 0.00000 0.00000 0.00002 0.00002 0.94286 D14 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D15 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D16 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D17 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02925 D18 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D19 -1.17478 0.00000 0.00000 0.00001 0.00001 -1.17476 D20 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D21 2.99078 0.00000 0.00000 0.00001 0.00001 2.99079 D22 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D23 -3.09840 0.00000 0.00000 0.00001 0.00001 -3.09840 D24 1.17478 0.00000 0.00000 -0.00001 -0.00001 1.17476 D25 -3.09840 0.00000 0.00000 0.00001 0.00001 -3.09840 D26 1.02923 0.00000 0.00000 0.00003 0.00003 1.02926 D27 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D28 1.17478 0.00000 0.00000 -0.00001 -0.00001 1.17476 D29 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D30 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D31 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D32 -0.39481 0.00000 0.00000 0.00005 0.00005 -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 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39476 D39 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D40 1.13767 0.00000 0.00000 0.00003 0.00003 1.13770 D41 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D42 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000076 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.407415D-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(3,11) 1.9675 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,14) 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) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6355 -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(1,3,11) 103.6341 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4945 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.3893 -DE/DX = 0.0 ! ! A9 A(5,3,11) 97.7502 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9645 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,14) 102.3892 -DE/DX = 0.0 ! ! A15 A(8,6,14) 97.7501 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6355 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9524 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.6341 -DE/DX = 0.0 ! ! A20 A(3,11,12) 102.3892 -DE/DX = 0.0 ! ! A21 A(3,11,13) 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(6,14,9) 103.6341 -DE/DX = 0.0 ! ! A26 A(6,14,15) 102.3893 -DE/DX = 0.0 ! ! A27 A(6,14,16) 97.7502 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.6212 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.6148 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 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(6,1,3,11) -65.1834 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 22.6211 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 163.6148 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -89.7735 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.578 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -41.4283 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 65.1834 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 54.0211 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) 177.5253 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) -67.3099 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) 177.5253 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) -58.9704 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) 56.1944 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) -67.3098 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) 56.1944 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) 171.3592 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.0211 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -177.5253 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 67.3098 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -177.5253 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 58.9705 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.1944 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 67.3099 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.1944 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -171.3592 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 89.7735 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -22.6211 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -163.6148 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) -65.1834 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.578 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 41.4283 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) -89.7735 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 22.6212 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 163.6148 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) 65.1834 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.578 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -41.4283 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429326 -0.000458 -0.271183 2 1 0 -1.813296 -0.000582 -1.291889 3 6 0 -0.951918 -1.218948 0.246899 4 1 0 -1.309494 -2.145688 -0.201584 5 1 0 -0.824069 -1.300156 1.324903 6 6 0 -0.952621 1.218321 0.246866 7 1 0 -1.310730 2.144843 -0.201642 8 1 0 -0.824817 1.299631 1.324868 9 6 0 1.429366 0.000373 0.271172 10 1 0 1.813336 0.000497 1.291878 11 6 0 0.952661 -1.218406 -0.246877 12 1 0 1.310771 -2.144928 0.201631 13 1 0 0.824858 -1.299716 -1.324879 14 6 0 0.951958 1.218863 -0.246910 15 1 0 1.309535 2.145603 0.201573 16 1 0 0.824109 1.300070 -1.324914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143422 0.000000 4 H 2.149702 2.458467 1.089883 0.000000 5 H 2.145469 3.084649 1.088592 1.811278 0.000000 6 C 1.407496 2.143421 2.437269 3.412481 2.742519 7 H 2.149702 2.458467 3.412481 4.290532 3.799368 8 H 2.145470 3.084650 2.742520 3.799368 2.599787 9 C 2.909685 3.599725 2.675415 3.511472 2.807079 10 H 3.599725 4.452900 3.197758 4.072912 2.940866 11 C 2.675416 3.197759 1.967546 2.445251 2.373593 12 H 3.511472 4.072912 2.445250 2.651108 2.555958 13 H 2.807079 2.940866 2.373593 2.555958 3.120946 14 C 2.675416 3.197759 3.132334 4.054187 3.459815 15 H 3.511472 4.072912 4.054187 5.043514 4.205637 16 H 2.807079 2.940866 3.459815 4.205637 4.061920 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811278 0.000000 9 C 2.675416 3.511472 2.807078 0.000000 10 H 3.197759 4.072912 2.940866 1.090539 0.000000 11 C 3.132335 4.054187 3.459815 1.407496 2.143421 12 H 4.054187 5.043514 4.205637 2.149701 2.458467 13 H 3.459816 4.205638 4.061920 2.145470 3.084650 14 C 1.967546 2.445250 2.373592 1.407496 2.143422 15 H 2.445251 2.651108 2.555957 2.149701 2.458467 16 H 2.373593 2.555958 3.120946 2.145470 3.084650 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 2.437269 3.412481 2.742520 0.000000 15 H 3.412481 4.290531 3.799368 1.089883 0.000000 16 H 2.742519 3.799367 2.599787 1.088592 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 0.000005 -0.260183 2 1 0 1.823193 0.000006 -1.277908 3 6 0 0.950359 1.218638 0.254200 4 1 0 1.311636 2.145270 -0.191531 5 1 0 0.814251 1.299896 1.331189 6 6 0 0.950368 -1.218631 0.254200 7 1 0 1.311651 -2.145261 -0.191532 8 1 0 0.814259 -1.299891 1.331189 9 6 0 -1.431388 -0.000005 0.260183 10 1 0 -1.823192 -0.000006 1.277908 11 6 0 -0.950369 1.218631 -0.254200 12 1 0 -1.311651 2.145261 0.191532 13 1 0 -0.814260 1.299891 -1.331189 14 6 0 -0.950359 -1.218638 -0.254200 15 1 0 -1.311636 -2.145270 0.191532 16 1 0 -0.814251 -1.299896 -1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147762 4.0709070 2.4592541 ********************************************************************** 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 0.31674 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 2.04006 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 4.831592 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 -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 8 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 9 C -0.055274 -0.000547 -0.040063 0.002172 -0.007663 -0.040063 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040062 -0.001121 0.148781 -0.009392 -0.023416 -0.021657 12 H 0.002172 -0.000048 -0.009392 -0.000788 -0.002091 0.000565 13 H -0.007663 0.001524 -0.023416 -0.002091 0.002412 -0.000150 14 C -0.040063 -0.001121 -0.021657 0.000565 -0.000150 0.148781 15 H 0.002172 -0.000048 0.000565 -0.000002 -0.000044 -0.009392 16 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023416 7 8 9 10 11 12 1 C -0.028095 -0.033089 -0.055274 -0.000547 -0.040062 0.002172 2 H -0.007270 0.005619 -0.000547 0.000027 -0.001121 -0.000048 3 C 0.005478 -0.008052 -0.040063 -0.001121 0.148781 -0.009392 4 H -0.000204 -0.000122 0.002172 -0.000048 -0.009392 -0.000788 5 H -0.000122 0.004809 -0.007663 0.001524 -0.023416 -0.002091 6 C 0.359563 0.375396 -0.040063 -0.001121 -0.021657 0.000565 7 H 0.577363 -0.041723 0.002172 -0.000048 0.000565 -0.000002 8 H -0.041723 0.575623 -0.007663 0.001524 -0.000150 -0.000044 9 C 0.002172 -0.007663 4.831592 0.377856 0.552866 -0.028095 10 H -0.000048 0.001524 0.377856 0.616932 -0.053272 -0.007270 11 C 0.000565 -0.000150 0.552866 -0.053272 5.092113 0.359563 12 H -0.000002 -0.000044 -0.028095 -0.007270 0.359563 0.577363 13 H -0.000044 0.000066 -0.033089 0.005619 0.375396 -0.041723 14 C -0.009392 -0.023416 0.552866 -0.053272 -0.047609 0.005478 15 H -0.000788 -0.002091 -0.028095 -0.007270 0.005478 -0.000204 16 H -0.002091 0.002412 -0.033089 0.005619 -0.008052 -0.000122 13 14 15 16 1 C -0.007663 -0.040063 0.002172 -0.007663 2 H 0.001524 -0.001121 -0.000048 0.001524 3 C -0.023416 -0.021657 0.000565 -0.000150 4 H -0.002091 0.000565 -0.000002 -0.000044 5 H 0.002412 -0.000150 -0.000044 0.000066 6 C -0.000150 0.148781 -0.009392 -0.023416 7 H -0.000044 -0.009392 -0.000788 -0.002091 8 H 0.000066 -0.023416 -0.002091 0.002412 9 C -0.033089 0.552866 -0.028095 -0.033089 10 H 0.005619 -0.053272 -0.007270 0.005619 11 C 0.375396 -0.047609 0.005478 -0.008052 12 H -0.041723 0.005478 -0.000204 -0.000122 13 H 0.575623 -0.008052 -0.000122 0.004809 14 C -0.008052 5.092114 0.359563 0.375396 15 H -0.000122 0.359563 0.577363 -0.041723 16 H 0.004809 0.375396 -0.041723 0.575623 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 0.144637 8 H 0.150901 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 0.144637 16 H 0.150901 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 Electronic spatial extent (au): = 571.0627 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= -386.0147 YYYY= -319.8183 ZZZZ= -91.2957 XXXY= -0.0002 XXXZ= -10.2055 YYYX= 0.0000 YYYZ= 0.0000 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= 2.306276560411D+02 E-N=-1.003390458878D+03 KE= 2.321956818602D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RB3LYP|6-31G(d)|C6H10|JRH111|29-Oct -2013|0||# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check geo m=connectivity||jhChairTS_DFT||0,1|C,-1.4293259735,-0.0004580861,-0.27 1182685|H,-1.8132961939,-0.0005822996,-1.2918891205|C,-0.951918047,-1. 2189483613,0.2468986617|H,-1.3094943928,-2.1456884763,-0.2015844353|H, -0.8240686774,-1.300155585,1.3249029048|C,-0.9526206018,1.218320944,0. 2468661924|H,-1.3107303233,2.1448428983,-0.2016421379|H,-0.8248169352, 1.2996311018,1.3248679788|C,1.429365998,0.0003727767,0.2711716514|H,1. 8133360984,0.0004966754,1.2918780738|C,0.952661136,-1.2184061231,-0.24 68773644|H,1.3107706806,-2.1449280701,0.2016310358|H,0.824857724,-1.29 97164241,-1.3248792611|C,0.9519583884,1.2188629997,-0.2469099305|H,1.3 095348554,2.1456029777,0.2015733602|H,0.8241088141,1.3000702721,-1.324 9140641||Version=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=5.955e -009|RMSF=1.194e-005|Dipole=0.0000006,0.,0.|Quadrupole=-3.2150705,1.92 22833,1.2927872,-0.0014639,1.2074837,0.0003395|PG=C01 [X(C6H10)]||@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 2 minutes 17.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 15:51:43 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Part_G\jhChairTS_DFT.chk" ------------- jhChairTS_DFT ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4293259735,-0.0004580861,-0.271182685 H,0,-1.8132961939,-0.0005822996,-1.2918891205 C,0,-0.951918047,-1.2189483613,0.2468986617 H,0,-1.3094943928,-2.1456884763,-0.2015844353 H,0,-0.8240686774,-1.300155585,1.3249029048 C,0,-0.9526206018,1.218320944,0.2468661924 H,0,-1.3107303233,2.1448428983,-0.2016421379 H,0,-0.8248169352,1.2996311018,1.3248679788 C,0,1.429365998,0.0003727767,0.2711716514 H,0,1.8133360984,0.0004966754,1.2918780738 C,0,0.952661136,-1.2184061231,-0.2468773644 H,0,1.3107706806,-2.1449280701,0.2016310358 H,0,0.824857724,-1.2997164241,-1.3248792611 C,0,0.9519583884,1.2188629997,-0.2469099305 H,0,1.3095348554,2.1456029777,0.2015733602 H,0,0.8241088141,1.3000702721,-1.3249140641 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(3,11) 1.9675 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(6,14) 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) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6355 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(1,3,11) 103.6341 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4945 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 102.3893 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 97.7502 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.2537 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 117.9645 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4945 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 102.3892 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 97.7501 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6354 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6355 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9524 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 103.6341 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 102.3892 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 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(6,14,9) 103.6341 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 102.3893 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 97.7502 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.2537 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 117.9645 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -22.6212 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -163.6148 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 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(6,1,3,11) -65.1834 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 22.6211 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 163.6148 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -89.7735 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.578 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -41.4283 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) 65.1834 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) 54.0211 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) 177.5253 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) -67.3099 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) 177.5253 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) -58.9704 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) 56.1944 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) -67.3098 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) 56.1944 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) 171.3592 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -54.0211 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -177.5253 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 67.3098 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -177.5253 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 58.9705 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) -56.1944 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 67.3099 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -56.1944 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -171.3592 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) 89.7735 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -22.6211 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -163.6148 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) -65.1834 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.578 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 41.4283 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) -89.7735 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 22.6212 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 163.6148 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) 65.1834 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.578 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -41.4283 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 -1.429326 -0.000458 -0.271183 2 1 0 -1.813296 -0.000582 -1.291889 3 6 0 -0.951918 -1.218948 0.246899 4 1 0 -1.309494 -2.145688 -0.201584 5 1 0 -0.824069 -1.300156 1.324903 6 6 0 -0.952621 1.218321 0.246866 7 1 0 -1.310730 2.144843 -0.201642 8 1 0 -0.824817 1.299631 1.324868 9 6 0 1.429366 0.000373 0.271172 10 1 0 1.813336 0.000497 1.291878 11 6 0 0.952661 -1.218406 -0.246877 12 1 0 1.310771 -2.144928 0.201631 13 1 0 0.824858 -1.299716 -1.324879 14 6 0 0.951958 1.218863 -0.246910 15 1 0 1.309535 2.145603 0.201573 16 1 0 0.824109 1.300070 -1.324914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143422 0.000000 4 H 2.149702 2.458467 1.089883 0.000000 5 H 2.145469 3.084649 1.088592 1.811278 0.000000 6 C 1.407496 2.143421 2.437269 3.412481 2.742519 7 H 2.149702 2.458467 3.412481 4.290532 3.799368 8 H 2.145470 3.084650 2.742520 3.799368 2.599787 9 C 2.909685 3.599725 2.675415 3.511472 2.807079 10 H 3.599725 4.452900 3.197758 4.072912 2.940866 11 C 2.675416 3.197759 1.967546 2.445251 2.373593 12 H 3.511472 4.072912 2.445250 2.651108 2.555958 13 H 2.807079 2.940866 2.373593 2.555958 3.120946 14 C 2.675416 3.197759 3.132334 4.054187 3.459815 15 H 3.511472 4.072912 4.054187 5.043514 4.205637 16 H 2.807079 2.940866 3.459815 4.205637 4.061920 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811278 0.000000 9 C 2.675416 3.511472 2.807078 0.000000 10 H 3.197759 4.072912 2.940866 1.090539 0.000000 11 C 3.132335 4.054187 3.459815 1.407496 2.143421 12 H 4.054187 5.043514 4.205637 2.149701 2.458467 13 H 3.459816 4.205638 4.061920 2.145470 3.084650 14 C 1.967546 2.445250 2.373592 1.407496 2.143422 15 H 2.445251 2.651108 2.555957 2.149701 2.458467 16 H 2.373593 2.555958 3.120946 2.145470 3.084650 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 2.437269 3.412481 2.742520 0.000000 15 H 3.412481 4.290531 3.799368 1.089883 0.000000 16 H 2.742519 3.799367 2.599787 1.088592 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 0.000005 -0.260183 2 1 0 1.823193 0.000006 -1.277908 3 6 0 0.950359 1.218638 0.254200 4 1 0 1.311636 2.145270 -0.191531 5 1 0 0.814251 1.299896 1.331189 6 6 0 0.950368 -1.218631 0.254200 7 1 0 1.311651 -2.145261 -0.191532 8 1 0 0.814259 -1.299891 1.331189 9 6 0 -1.431388 -0.000005 0.260183 10 1 0 -1.823192 -0.000006 1.277908 11 6 0 -0.950369 1.218631 -0.254200 12 1 0 -1.311651 2.145261 0.191532 13 1 0 -0.814260 1.299891 -1.331189 14 6 0 -0.950359 -1.218638 -0.254200 15 1 0 -1.311636 -2.145270 0.191532 16 1 0 -0.814251 -1.299896 -1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147762 4.0709070 2.4592541 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 230.6276560411 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Part_G\jhChairTS_DFT.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 1 cycles NFock= 1 Conv=0.81D-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= 8.88D-15 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 0.31674 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 2.04006 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 4.831592 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 -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 8 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 9 C -0.055274 -0.000547 -0.040063 0.002172 -0.007663 -0.040063 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040062 -0.001121 0.148781 -0.009392 -0.023416 -0.021657 12 H 0.002172 -0.000048 -0.009392 -0.000788 -0.002091 0.000565 13 H -0.007663 0.001524 -0.023416 -0.002091 0.002412 -0.000150 14 C -0.040063 -0.001121 -0.021657 0.000565 -0.000150 0.148781 15 H 0.002172 -0.000048 0.000565 -0.000002 -0.000044 -0.009392 16 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023416 7 8 9 10 11 12 1 C -0.028095 -0.033089 -0.055274 -0.000547 -0.040062 0.002172 2 H -0.007270 0.005619 -0.000547 0.000027 -0.001121 -0.000048 3 C 0.005478 -0.008052 -0.040063 -0.001121 0.148781 -0.009392 4 H -0.000204 -0.000122 0.002172 -0.000048 -0.009392 -0.000788 5 H -0.000122 0.004809 -0.007663 0.001524 -0.023416 -0.002091 6 C 0.359563 0.375396 -0.040063 -0.001121 -0.021657 0.000565 7 H 0.577363 -0.041723 0.002172 -0.000048 0.000565 -0.000002 8 H -0.041723 0.575623 -0.007663 0.001524 -0.000150 -0.000044 9 C 0.002172 -0.007663 4.831592 0.377856 0.552866 -0.028095 10 H -0.000048 0.001524 0.377856 0.616932 -0.053272 -0.007270 11 C 0.000565 -0.000150 0.552866 -0.053272 5.092113 0.359563 12 H -0.000002 -0.000044 -0.028095 -0.007270 0.359563 0.577363 13 H -0.000044 0.000066 -0.033089 0.005619 0.375396 -0.041723 14 C -0.009392 -0.023416 0.552866 -0.053272 -0.047609 0.005478 15 H -0.000788 -0.002091 -0.028095 -0.007270 0.005478 -0.000204 16 H -0.002091 0.002412 -0.033089 0.005619 -0.008052 -0.000122 13 14 15 16 1 C -0.007663 -0.040063 0.002172 -0.007663 2 H 0.001524 -0.001121 -0.000048 0.001524 3 C -0.023416 -0.021657 0.000565 -0.000150 4 H -0.002091 0.000565 -0.000002 -0.000044 5 H 0.002412 -0.000150 -0.000044 0.000066 6 C -0.000150 0.148781 -0.009392 -0.023416 7 H -0.000044 -0.009392 -0.000788 -0.002091 8 H 0.000066 -0.023416 -0.002091 0.002412 9 C -0.033089 0.552866 -0.028095 -0.033089 10 H 0.005619 -0.053272 -0.007270 0.005619 11 C 0.375396 -0.047609 0.005478 -0.008052 12 H -0.041723 0.005478 -0.000204 -0.000122 13 H 0.575623 -0.008052 -0.000122 0.004809 14 C -0.008052 5.092114 0.359563 0.375396 15 H -0.000122 0.359563 0.577363 -0.041723 16 H 0.004809 0.375396 -0.041723 0.575623 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 0.144637 8 H 0.150901 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 0.144637 16 H 0.150901 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 -0.001757 8 H -0.029318 9 C -0.199719 10 H 0.009248 11 C 0.126311 12 H -0.001757 13 H -0.029318 14 C 0.126311 15 H -0.001757 16 H -0.029318 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): = 571.0627 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= -386.0147 YYYY= -319.8183 ZZZZ= -91.2957 XXXY= -0.0002 XXXZ= -10.2055 YYYX= 0.0000 YYYZ= 0.0000 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= 2.306276560411D+02 E-N=-1.003390458936D+03 KE= 2.321956818595D+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 -0.0006 -0.0002 0.0006 21.9498 27.2872 Low frequencies --- 39.7423 194.5207 267.9554 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403848 1.9449266 0.4004784 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 194.5207 267.9223 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9745 0.0478 0.3368 IR Inten -- 0.0826 0.8670 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 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.03 8 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 0.14 0.04 0.04 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 0.14 0.03 -0.01 -0.01 0.05 0.33 -0.24 -0.02 -0.03 16 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 -0.14 0.04 -0.04 4 5 6 A A A Frequencies -- 375.6199 387.7266 439.3763 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 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 8 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 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 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 16 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9951 518.3575 780.3132 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 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 8 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 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 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 16 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 10 11 12 A A A Frequencies -- 791.4947 828.5337 882.7139 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3943 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 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 0.40 -0.01 0.22 8 1 0.11 -0.04 0.02 0.27 -0.21 0.07 0.10 0.12 0.01 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 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 -0.40 -0.01 -0.22 16 1 0.11 0.04 0.02 0.27 0.21 0.07 -0.10 0.12 -0.01 13 14 15 A A A Frequencies -- 940.5686 988.7872 990.0048 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9003 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 -0.19 0.16 0.25 -0.14 0.27 -0.20 0.07 -0.18 8 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 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 -0.19 -0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 16 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 16 17 18 A A A Frequencies -- 1002.1476 1036.7440 1053.3964 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 0.26 0.16 -0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 8 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 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 0.26 -0.16 -0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 16 1 -0.24 0.23 -0.03 0.08 0.04 -0.01 0.19 0.01 0.02 19 20 21 A A A Frequencies -- 1056.0503 1127.1716 1127.5238 Red. masses -- 1.0490 1.2298 1.2090 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 0.20 0.09 -0.02 0.34 0.08 0.08 0.07 0.04 -0.01 8 1 -0.41 -0.12 -0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 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 -0.20 0.09 0.02 0.34 -0.08 0.08 -0.07 0.04 0.01 16 1 0.41 -0.12 0.09 0.33 -0.06 0.04 0.43 0.02 0.12 22 23 24 A A A Frequencies -- 1160.8313 1260.0140 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 0.18 -0.06 0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 8 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 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 0.18 0.06 0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 16 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.1171 1301.6505 1439.5453 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 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 8 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 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 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 16 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5581 1549.5201 1550.5119 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 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 8 1 -0.10 0.27 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 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 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 16 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.0683 1609.5380 3127.8588 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 -0.01 0.07 -0.29 -0.03 -0.01 0.22 0.11 -0.30 -0.16 8 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 -0.05 -0.02 0.34 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 0.01 0.07 0.29 -0.03 0.01 0.22 0.11 0.30 -0.16 16 1 0.11 0.33 -0.04 0.04 0.31 -0.07 -0.05 0.02 0.34 34 35 36 A A A Frequencies -- 3128.8994 3132.0615 3132.6025 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1110 6.1297 IR Inten -- 25.3029 52.7667 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 0.12 -0.31 -0.16 -0.11 0.29 0.15 -0.11 0.29 0.15 8 1 -0.05 -0.01 0.30 0.05 0.02 -0.35 0.05 0.01 -0.28 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 0.12 0.31 -0.16 0.11 0.29 -0.15 0.11 0.29 -0.15 16 1 -0.05 0.01 0.30 -0.05 0.02 0.35 -0.05 0.01 0.28 37 38 39 A A A Frequencies -- 3143.6685 3144.9459 3196.3837 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8140 0.0000 11.1994 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 -0.01 0.03 0.02 -0.03 0.07 0.04 0.12 -0.30 -0.14 8 1 0.03 0.01 -0.19 0.03 0.02 -0.22 0.05 0.03 -0.34 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 -0.01 -0.03 0.02 0.03 0.07 -0.04 -0.12 -0.30 0.14 16 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 -0.05 0.03 0.34 40 41 42 A A A Frequencies -- 3199.7009 3200.5131 3202.7406 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0423 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 0.11 -0.30 -0.14 -0.11 0.29 0.14 -0.11 0.28 0.13 8 1 0.05 0.03 -0.34 -0.05 -0.03 0.35 -0.05 -0.03 0.35 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 -0.11 -0.30 0.14 -0.11 -0.29 0.14 -0.11 -0.28 0.13 16 1 -0.05 0.03 0.34 -0.05 0.03 0.35 -0.05 0.03 0.35 ------------------- - 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 -- 399.74101 443.32656 733.85716 X 0.99990 0.00000 -0.01409 Y 0.00000 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 1122.70 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 0.883407D-52 -52.053839 -119.858394 Total V=0 0.193276D+14 13.286178 30.592555 Vib (Bot) 0.234132D-64 -64.630540 -148.817318 Vib (Bot) 1 0.102718D+01 0.011647 0.026817 Vib (Bot) 2 0.722096D+00 -0.141405 -0.325597 Vib (Bot) 3 0.482821D+00 -0.316214 -0.728109 Vib (Bot) 4 0.463787D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393642D+00 -0.404899 -0.932314 Vib (Bot) 6 0.341359D+00 -0.466788 -1.074820 Vib (Bot) 7 0.311864D+00 -0.506035 -1.165189 Vib (V=0) 0.512244D+01 0.709477 1.633631 Vib (V=0) 1 0.164241D+01 0.215481 0.496164 Vib (V=0) 2 0.137831D+01 0.139346 0.320856 Vib (V=0) 3 0.119507D+01 0.077392 0.178201 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 5.110903 11.768290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016116 -0.000000060 -0.000034562 2 1 0.000005156 0.000000002 0.000007536 3 6 0.000001461 -0.000024868 0.000014169 4 1 0.000002323 0.000006047 -0.000001041 5 1 -0.000004209 0.000000314 -0.000007526 6 6 0.000001669 0.000024987 0.000014025 7 1 0.000002284 -0.000006066 -0.000000998 8 1 -0.000004302 -0.000000340 -0.000007448 9 6 0.000016247 0.000000071 0.000034547 10 1 -0.000005146 0.000000045 -0.000007496 11 6 -0.000001755 -0.000025131 -0.000014148 12 1 -0.000002270 0.000006051 0.000001016 13 1 0.000004290 0.000000359 0.000007507 14 6 -0.000001544 0.000024944 -0.000014077 15 1 -0.000002331 -0.000006034 0.000001019 16 1 0.000004244 -0.000000321 0.000007476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034562 RMS 0.000011946 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022360 RMS 0.000005454 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 R2 R12 R3 1 -0.56421 0.56421 0.11339 -0.11339 -0.11339 R11 D35 D10 D41 D4 1 0.11339 -0.10870 -0.10870 -0.10870 -0.10870 Angle between quadratic step and forces= 60.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002517 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 0.00001 0.00000 0.00012 0.00012 3.71824 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00001 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 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 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 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 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 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 2.05313 0.00000 0.00000 0.00002 0.00002 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 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 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 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D8 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D9 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D10 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D11 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D12 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D13 0.94285 0.00000 0.00000 0.00002 0.00002 0.94287 D14 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D15 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D16 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D17 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02925 D18 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D19 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D20 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D21 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D22 -0.94285 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 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D26 1.02923 0.00000 0.00000 0.00003 0.00003 1.02925 D27 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D28 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D29 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D30 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 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 -0.00004 -0.00004 -1.56688 D38 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D39 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D40 1.13767 0.00000 0.00000 0.00003 0.00003 1.13770 D41 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D42 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000079 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.728079D-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(3,11) 1.9675 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,14) 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) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6355 -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(1,3,11) 103.6341 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4945 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.3893 -DE/DX = 0.0 ! ! A9 A(5,3,11) 97.7502 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9645 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,14) 102.3892 -DE/DX = 0.0 ! ! A15 A(8,6,14) 97.7501 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6355 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9524 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.6341 -DE/DX = 0.0 ! ! A20 A(3,11,12) 102.3892 -DE/DX = 0.0 ! ! A21 A(3,11,13) 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(6,14,9) 103.6341 -DE/DX = 0.0 ! ! A26 A(6,14,15) 102.3893 -DE/DX = 0.0 ! ! A27 A(6,14,16) 97.7502 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.6212 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.6148 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 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(6,1,3,11) -65.1834 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 22.6211 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 163.6148 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -89.7735 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.578 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -41.4283 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 65.1834 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 54.0211 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) 177.5253 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) -67.3099 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) 177.5253 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) -58.9704 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) 56.1944 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) -67.3098 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) 56.1944 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) 171.3592 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.0211 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -177.5253 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 67.3098 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -177.5253 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 58.9705 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.1944 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 67.3099 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.1944 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -171.3592 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 89.7735 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -22.6211 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -163.6148 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) -65.1834 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.578 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 41.4283 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) -89.7735 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 22.6212 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 163.6148 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) 65.1834 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.578 -DE/DX = 0.0 ! ! 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STARK Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 15:53:08 2013.