Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6772. 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 10-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(chair)\Using chk\TShypothesis_trailtwo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq b3lyp/6-31g(d) scrf=check geom=con nectivity ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=120,26=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=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41244 -0.00045 -0.27771 H 1.80426 -0.00043 -1.27968 C 0.97739 1.20577 0.25695 H 1.30159 2.12535 -0.19806 H 0.82302 1.2774 1.31762 C 0.97654 -1.20652 0.25663 H 0.82244 -1.27841 1.31734 H 1.29991 -2.12624 -0.19871 C -1.41244 0.00059 0.27769 H -1.80421 0.00087 1.27968 C -0.97747 -1.20583 -0.25664 H -1.30148 -2.12523 0.19886 H -0.82351 -1.27791 -1.31735 C -0.97646 1.20648 -0.25694 H -0.8221 1.27797 -1.31763 H -1.29992 2.12633 0.19805 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. The following ModRedundant input section has been read: GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0203 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0203 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 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) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1933 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1955 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4951 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0081 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8738 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8449 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8185 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.575 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4391 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8727 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0109 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8557 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8134 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.438 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5707 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.192 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1941 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.4963 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8531 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5677 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4429 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0061 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.875 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8165 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8475 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4429 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.5722 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8699 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0109 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8175 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0929 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5104 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2188 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7838 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.7987 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.4721 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.4908 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.0813 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2334 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.8188 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.7718 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.457 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 55.0003 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -66.3425 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.9049 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.902 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 56.5592 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -59.1934 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -66.3447 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 172.3125 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 56.5599 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.9624 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.8622 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.3872 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 66.3839 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -56.5159 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -172.2665 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.8694 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 59.2308 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -56.5198 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.232 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0753 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.487 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4541 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7615 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8268 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2139 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.5106 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0972 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.4719 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8037 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7829 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 1.412439 -0.000449 -0.277712 2 1 0 1.804257 -0.000430 -1.279677 3 6 0 0.977394 1.205770 0.256946 4 1 0 1.301588 2.125350 -0.198062 5 1 0 0.823022 1.277402 1.317621 6 6 0 0.976541 -1.206523 0.256630 7 1 0 0.822436 -1.278408 1.317336 8 1 0 1.299906 -2.126237 -0.198712 9 6 0 -1.412442 0.000593 0.277692 10 1 0 -1.804208 0.000868 1.279677 11 6 0 -0.977471 -1.205825 -0.256638 12 1 0 -1.301476 -2.125234 0.198860 13 1 0 -0.823510 -1.277912 -1.317346 14 6 0 -0.976460 1.206485 -0.256938 15 1 0 -0.822104 1.277968 -1.317628 16 1 0 -1.299920 2.126335 0.198049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389275 2.121280 0.000000 4 H 2.130177 2.437521 1.075994 0.000000 5 H 2.127300 3.056409 1.074241 1.801482 0.000000 6 C 1.389296 2.121323 2.412293 3.378429 2.705394 7 H 2.127313 3.056415 2.705472 3.756540 2.555810 8 H 2.130230 2.437603 3.378448 4.251588 3.756521 9 C 2.878963 3.573871 2.676602 3.479496 2.776507 10 H 3.573833 4.423948 3.199231 4.042661 2.921184 11 C 2.676760 3.199624 3.146594 4.036616 3.447678 12 H 3.479535 4.043072 4.036361 5.000096 4.164499 13 H 2.777088 2.922077 3.448235 4.165457 4.022903 14 C 2.676557 3.199222 2.020302 2.457088 2.392153 15 H 2.776501 2.921218 2.392215 2.545889 3.106603 16 H 3.479432 4.042612 2.457045 2.631492 2.545783 6 7 8 9 10 6 C 0.000000 7 H 1.074250 0.000000 8 H 1.076000 1.801442 0.000000 9 C 2.676718 2.776938 3.479541 0.000000 10 H 3.199529 2.921853 4.042986 1.075851 0.000000 11 C 2.020299 2.392139 2.457023 1.389300 2.121289 12 H 2.456975 2.545409 2.631587 2.130181 2.437461 13 H 2.392213 3.106556 2.545564 2.127338 3.056400 14 C 3.146517 3.448051 4.036368 1.389274 2.121288 15 H 3.447624 4.022761 4.164555 2.127259 3.056388 16 H 4.036539 4.165270 5.000088 2.130206 2.437588 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412310 3.378422 2.705566 0.000000 15 H 2.705378 3.756504 2.555880 1.074244 0.000000 16 H 3.378462 4.251569 3.756632 1.075994 1.801475 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 1.412439 0.000449 0.277712 2 1 0 1.804257 0.000430 1.279677 3 6 0 0.977394 -1.205770 -0.256946 4 1 0 1.301588 -2.125350 0.198062 5 1 0 0.823022 -1.277402 -1.317621 6 6 0 0.976541 1.206523 -0.256630 7 1 0 0.822436 1.278408 -1.317336 8 1 0 1.299906 2.126237 0.198712 9 6 0 -1.412442 -0.000593 -0.277692 10 1 0 -1.804208 -0.000868 -1.279677 11 6 0 -0.977471 1.205825 0.256638 12 1 0 -1.301476 2.125234 -0.198860 13 1 0 -0.823510 1.277912 1.317346 14 6 0 -0.976460 -1.206484 0.256938 15 1 0 -0.822104 -1.277968 1.317628 16 1 0 -1.299920 -2.126335 -0.198049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907644 4.0340691 2.4718455 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 231.7637489287 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) = -234.554469779 A.U. after 13 cycles NFock= 13 Conv=0.41D-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= 8.27D-14 6.35D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -10.18064 -10.18063 -10.18063 -10.16428 Alpha occ. eigenvalues -- -10.16427 -0.80947 -0.75411 -0.69867 -0.63357 Alpha occ. eigenvalues -- -0.55681 -0.54560 -0.47460 -0.45425 -0.43562 Alpha occ. eigenvalues -- -0.40535 -0.37428 -0.36277 -0.35924 -0.35144 Alpha occ. eigenvalues -- -0.33795 -0.25146 -0.19861 Alpha virt. eigenvalues -- 0.00314 0.05044 0.11105 0.11488 0.13349 Alpha virt. eigenvalues -- 0.14415 0.15286 0.15849 0.19325 0.19533 Alpha virt. eigenvalues -- 0.20365 0.20557 0.22947 0.31506 0.32009 Alpha virt. eigenvalues -- 0.36209 0.36529 0.50414 0.50718 0.51346 Alpha virt. eigenvalues -- 0.52546 0.57458 0.57528 0.60769 0.63212 Alpha virt. eigenvalues -- 0.63414 0.65705 0.67287 0.73336 0.75329 Alpha virt. eigenvalues -- 0.80034 0.81747 0.82564 0.85338 0.87109 Alpha virt. eigenvalues -- 0.87621 0.88491 0.91304 0.95033 0.95384 Alpha virt. eigenvalues -- 0.96035 0.97170 0.99106 1.07666 1.17182 Alpha virt. eigenvalues -- 1.18929 1.22741 1.23594 1.38002 1.39786 Alpha virt. eigenvalues -- 1.41917 1.54301 1.56244 1.56325 1.73331 Alpha virt. eigenvalues -- 1.74437 1.74769 1.79717 1.81806 1.90160 Alpha virt. eigenvalues -- 1.99382 2.02589 2.04836 2.07416 2.08753 Alpha virt. eigenvalues -- 2.10251 2.24504 2.27062 2.27313 2.27770 Alpha virt. eigenvalues -- 2.30198 2.30999 2.33054 2.50889 2.54259 Alpha virt. eigenvalues -- 2.60305 2.60513 2.77896 2.81348 2.86793 Alpha virt. eigenvalues -- 2.89750 4.17401 4.27037 4.28240 4.41856 Alpha virt. eigenvalues -- 4.42271 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786396 0.379948 0.566678 -0.028270 -0.033453 0.566668 2 H 0.379948 0.617805 -0.054908 -0.007554 0.005998 -0.054908 3 C 0.566678 -0.054908 5.088295 0.362198 0.377044 -0.046237 4 H -0.028270 -0.007554 0.362198 0.574619 -0.042439 0.005825 5 H -0.033453 0.005998 0.377044 -0.042439 0.571801 -0.009277 6 C 0.566668 -0.054908 -0.046237 0.005825 -0.009277 5.088290 7 H -0.033448 0.005997 -0.009277 -0.000096 0.005323 0.377044 8 H -0.028270 -0.007554 0.005825 -0.000231 -0.000096 0.362201 9 C -0.052467 -0.000374 -0.038336 0.001938 -0.006985 -0.038338 10 H -0.000374 0.000027 -0.001126 -0.000045 0.001553 -0.001121 11 C -0.038333 -0.001120 -0.023395 0.000595 -0.000205 0.137380 12 H 0.001939 -0.000045 0.000595 -0.000002 -0.000045 -0.008707 13 H -0.006981 0.001549 -0.000205 -0.000044 0.000080 -0.020634 14 C -0.038337 -0.001126 0.137352 -0.008702 -0.020642 -0.023398 15 H -0.006984 0.001553 -0.020640 -0.002025 0.002260 -0.000205 16 H 0.001938 -0.000045 -0.008706 -0.000775 -0.002026 0.000595 7 8 9 10 11 12 1 C -0.033448 -0.028270 -0.052467 -0.000374 -0.038333 0.001939 2 H 0.005997 -0.007554 -0.000374 0.000027 -0.001120 -0.000045 3 C -0.009277 0.005825 -0.038336 -0.001126 -0.023395 0.000595 4 H -0.000096 -0.000231 0.001938 -0.000045 0.000595 -0.000002 5 H 0.005323 -0.000096 -0.006985 0.001553 -0.000205 -0.000045 6 C 0.377044 0.362201 -0.038338 -0.001121 0.137380 -0.008707 7 H 0.571804 -0.042446 -0.006982 0.001550 -0.020637 -0.002029 8 H -0.042446 0.574632 0.001939 -0.000045 -0.008706 -0.000773 9 C -0.006982 0.001939 4.786415 0.379948 0.566662 -0.028274 10 H 0.001550 -0.000045 0.379948 0.617814 -0.054909 -0.007557 11 C -0.020637 -0.008706 0.566662 -0.054909 5.088287 0.362201 12 H -0.002029 -0.000773 -0.028274 -0.007557 0.362201 0.574635 13 H 0.002259 -0.002028 -0.033446 0.005997 0.377043 -0.042442 14 C -0.000205 0.000595 0.566685 -0.054910 -0.046240 0.005825 15 H 0.000080 -0.000045 -0.033457 0.005998 -0.009276 -0.000096 16 H -0.000044 -0.000002 -0.028269 -0.007554 0.005825 -0.000231 13 14 15 16 1 C -0.006981 -0.038337 -0.006984 0.001938 2 H 0.001549 -0.001126 0.001553 -0.000045 3 C -0.000205 0.137352 -0.020640 -0.008706 4 H -0.000044 -0.008702 -0.002025 -0.000775 5 H 0.000080 -0.020642 0.002260 -0.002026 6 C -0.020634 -0.023398 -0.000205 0.000595 7 H 0.002259 -0.000205 0.000080 -0.000044 8 H -0.002028 0.000595 -0.000045 -0.000002 9 C -0.033446 0.566685 -0.033457 -0.028269 10 H 0.005997 -0.054910 0.005998 -0.007554 11 C 0.377043 -0.046240 -0.009276 0.005825 12 H -0.042442 0.005825 -0.000096 -0.000231 13 H 0.571791 -0.009276 0.005323 -0.000096 14 C -0.009276 5.088299 0.377041 0.362199 15 H 0.005323 0.377041 0.571809 -0.042439 16 H -0.000096 0.362199 -0.042439 0.574619 Mulliken charges: 1 1 C -0.036648 2 H 0.114758 3 C -0.335157 4 H 0.145010 5 H 0.151108 6 C -0.335178 7 H 0.151108 8 H 0.145005 9 C -0.036659 10 H 0.114753 11 C -0.335172 12 H 0.145005 13 H 0.151111 14 C -0.335158 15 H 0.151102 16 H 0.145011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078110 3 C -0.039039 6 C -0.039065 9 C 0.078094 11 C -0.039056 14 C -0.039045 APT charges: 1 1 C -0.409516 2 H 0.421657 3 C -0.870086 4 H 0.496916 5 H 0.367126 6 C -0.870184 7 H 0.367216 8 H 0.496881 9 C -0.409495 10 H 0.421640 11 C -0.870173 12 H 0.496847 13 H 0.367249 14 C -0.870118 15 H 0.367126 16 H 0.496912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012142 3 C -0.006044 6 C -0.006087 9 C 0.012145 11 C -0.006076 14 C -0.006080 Electronic spatial extent (au): = 567.5601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2012 YY= -35.4640 ZZ= -36.1376 XY= -0.0026 XZ= 1.7059 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2669 YY= 2.4702 ZZ= 1.7967 XY= -0.0026 XZ= 1.7059 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= -0.0016 ZZZ= 0.0002 XYY= 0.0004 XXY= -0.0016 XXZ= 0.0005 XZZ= -0.0002 YZZ= 0.0013 YYZ= -0.0003 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6799 YYYY= -312.4127 ZZZZ= -90.7584 XXXY= -0.0170 XXXZ= 10.3622 YYYX= -0.0039 YYYZ= 0.0037 ZZZX= 1.5173 ZZZY= 0.0010 XXYY= -110.9227 XXZZ= -72.9688 YYZZ= -69.1457 XXYZ= 0.0008 YYXZ= 3.5246 ZZXY= -0.0011 N-N= 2.317637489287D+02 E-N=-1.005922795357D+03 KE= 2.325127142283D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.985 -0.001 120.957 11.617 0.005 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 0.009031034 -0.000017777 0.004164011 2 1 0.002581649 -0.000000924 -0.009828537 3 6 -0.005825302 0.002154103 -0.004202759 4 1 0.003738823 0.008018920 -0.002746045 5 1 -0.000696001 0.001042812 0.009242627 6 6 -0.005831125 -0.002148600 -0.004192640 7 1 -0.000699893 -0.001039276 0.009237293 8 1 0.003738693 -0.008013435 -0.002751363 9 6 -0.009027136 -0.000010645 -0.004157214 10 1 -0.002581502 0.000004315 0.009829632 11 6 0.005829879 -0.002146955 0.004202159 12 1 -0.003746268 -0.008015466 0.002745402 13 1 0.000702132 -0.001041526 -0.009239962 14 6 0.005819161 0.002150180 0.004190698 15 1 0.000701811 0.001044965 -0.009241173 16 1 -0.003735955 0.008019307 0.002747870 ------------------------------------------------------------------- Cartesian Forces: Max 0.009829632 RMS 0.005244074 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012649687 RMS 0.004217377 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03857 0.00490 0.00821 0.00997 0.01194 Eigenvalues --- 0.01536 0.02510 0.02618 0.03857 0.03978 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 0.37522 0.37939 Eigenvalues --- 0.38061 0.38167 0.38194 0.38307 0.38314 Eigenvalues --- 0.38599 0.38671 0.38732 0.38939 0.45585 Eigenvalues --- 0.49273 0.51981 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D11 D4 1 0.56465 -0.56462 0.11325 0.11325 0.11321 D35 D1 D39 D8 D32 1 0.11320 0.11036 0.11035 0.11031 0.11031 RFO step: Lambda0=1.192963783D-11 Lambda=-4.49172925D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01623704 RMS(Int)= 0.00045639 Iteration 2 RMS(Cart)= 0.00033328 RMS(Int)= 0.00027497 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.01010 0.00000 0.02609 0.02609 2.05915 R2 2.62535 0.01265 0.00000 0.02838 0.02838 2.65373 R3 2.62539 0.01264 0.00000 0.02835 0.02835 2.65374 R4 2.03333 0.00914 0.00000 0.02415 0.02415 2.05748 R5 2.03002 0.00929 0.00000 0.02478 0.02478 2.05480 R6 3.81782 0.00278 0.00000 -0.04477 -0.04477 3.77305 R7 2.03004 0.00928 0.00000 0.02476 0.02476 2.05480 R8 2.03334 0.00914 0.00000 0.02414 0.02414 2.05748 R9 3.81781 0.00278 0.00000 -0.04475 -0.04475 3.77306 R10 2.03306 0.01010 0.00000 0.02609 0.02609 2.05915 R11 2.62540 0.01264 0.00000 0.02834 0.02834 2.65374 R12 2.62535 0.01265 0.00000 0.02838 0.02838 2.65373 R13 2.03334 0.00914 0.00000 0.02414 0.02414 2.05748 R14 2.03003 0.00929 0.00000 0.02477 0.02477 2.05480 R15 2.03003 0.00929 0.00000 0.02477 0.02477 2.05480 R16 2.03333 0.00914 0.00000 0.02415 0.02415 2.05748 A1 2.06286 -0.00025 0.00000 -0.00637 -0.00675 2.05611 A2 2.06290 -0.00025 0.00000 -0.00641 -0.00679 2.05611 A3 2.10304 0.00017 0.00000 -0.00429 -0.00494 2.09810 A4 2.07708 0.00005 0.00000 -0.00685 -0.00755 2.06954 A5 2.07474 -0.00032 0.00000 -0.01066 -0.01119 2.06355 A6 1.77753 0.00059 0.00000 0.02122 0.02121 1.79874 A7 1.98651 -0.00042 0.00000 -0.01484 -0.01537 1.97113 A8 1.75537 0.00086 0.00000 0.02422 0.02420 1.77957 A9 1.68318 -0.00026 0.00000 0.01176 0.01189 1.69507 A10 2.07472 -0.00032 0.00000 -0.01061 -0.01114 2.06358 A11 2.07713 0.00004 0.00000 -0.00693 -0.00763 2.06951 A12 1.77772 0.00058 0.00000 0.02111 0.02110 1.79882 A13 1.98642 -0.00041 0.00000 -0.01476 -0.01530 1.97112 A14 1.68316 -0.00027 0.00000 0.01174 0.01186 1.69503 A15 1.75529 0.00086 0.00000 0.02428 0.02426 1.77955 A16 2.06284 -0.00025 0.00000 -0.00636 -0.00673 2.05611 A17 2.06288 -0.00025 0.00000 -0.00639 -0.00677 2.05611 A18 2.10306 0.00017 0.00000 -0.00431 -0.00496 2.09810 A19 1.77767 0.00059 0.00000 0.02115 0.02114 1.79881 A20 1.75524 0.00086 0.00000 0.02433 0.02432 1.77955 A21 1.68325 -0.00027 0.00000 0.01167 0.01180 1.69505 A22 2.07705 0.00005 0.00000 -0.00686 -0.00756 2.06949 A23 2.07476 -0.00032 0.00000 -0.01065 -0.01118 2.06358 A24 1.98647 -0.00041 0.00000 -0.01481 -0.01535 1.97113 A25 1.77757 0.00058 0.00000 0.02118 0.02117 1.79875 A26 1.68325 -0.00027 0.00000 0.01168 0.01181 1.69506 A27 1.75532 0.00086 0.00000 0.02426 0.02424 1.77956 A28 2.07467 -0.00032 0.00000 -0.01059 -0.01111 2.06356 A29 2.07713 0.00005 0.00000 -0.00689 -0.00759 2.06954 A30 1.98649 -0.00042 0.00000 -0.01482 -0.01536 1.97113 D1 -0.31578 -0.00129 0.00000 -0.05595 -0.05574 -0.37152 D2 -2.87125 0.00009 0.00000 0.00818 0.00800 -2.86325 D3 1.59207 0.00016 0.00000 -0.01530 -0.01526 1.57680 D4 -3.10291 -0.00022 0.00000 -0.00099 -0.00085 -3.10376 D5 0.62481 0.00117 0.00000 0.06313 0.06289 0.68770 D6 -1.19506 0.00123 0.00000 0.03966 0.03963 -1.15544 D7 2.87091 -0.00009 0.00000 -0.00799 -0.00781 2.86310 D8 0.31558 0.00130 0.00000 0.05603 0.05582 0.37139 D9 -1.59232 -0.00016 0.00000 0.01541 0.01537 -1.57695 D10 -0.62516 -0.00116 0.00000 -0.06293 -0.06269 -0.68785 D11 3.10270 0.00022 0.00000 0.00108 0.00093 3.10364 D12 1.19480 -0.00123 0.00000 -0.03954 -0.03951 1.15529 D13 0.95994 -0.00067 0.00000 -0.01251 -0.01277 0.94716 D14 -1.15789 -0.00040 0.00000 -0.01053 -0.01069 -1.16858 D15 3.10503 -0.00009 0.00000 -0.00340 -0.00342 3.10160 D16 3.10498 -0.00008 0.00000 -0.00335 -0.00338 3.10160 D17 0.98714 0.00018 0.00000 -0.00137 -0.00129 0.98586 D18 -1.03312 0.00050 0.00000 0.00576 0.00597 -1.02715 D19 -1.15793 -0.00040 0.00000 -0.01048 -0.01064 -1.16858 D20 3.00742 -0.00013 0.00000 -0.00850 -0.00856 2.99887 D21 0.98716 0.00018 0.00000 -0.00137 -0.00129 0.98586 D22 -0.95927 0.00066 0.00000 0.01218 0.01244 -0.94683 D23 -3.10428 0.00008 0.00000 0.00302 0.00304 -3.10124 D24 1.15868 0.00039 0.00000 0.01012 0.01028 1.16896 D25 1.15862 0.00039 0.00000 0.01017 0.01033 1.16895 D26 -0.98639 -0.00019 0.00000 0.00101 0.00093 -0.98546 D27 -3.00662 0.00013 0.00000 0.00811 0.00817 -2.99845 D28 -3.10441 0.00008 0.00000 0.00312 0.00315 -3.10126 D29 1.03377 -0.00050 0.00000 -0.00604 -0.00625 1.02752 D30 -0.98646 -0.00018 0.00000 0.00106 0.00099 -0.98547 D31 -1.59230 -0.00016 0.00000 0.01538 0.01535 -1.57695 D32 0.31547 0.00130 0.00000 0.05612 0.05591 0.37139 D33 2.87084 -0.00009 0.00000 -0.00794 -0.00777 2.86307 D34 1.19475 -0.00123 0.00000 -0.03950 -0.03947 1.15528 D35 3.10252 0.00023 0.00000 0.00123 0.00109 3.10361 D36 -0.62530 -0.00116 0.00000 -0.06283 -0.06259 -0.68788 D37 1.59198 0.00016 0.00000 -0.01522 -0.01518 1.57680 D38 -2.87125 0.00009 0.00000 0.00816 0.00799 -2.86326 D39 -0.31586 -0.00129 0.00000 -0.05587 -0.05566 -0.37152 D40 -1.19506 0.00123 0.00000 0.03966 0.03963 -1.15543 D41 0.62489 0.00116 0.00000 0.06305 0.06280 0.68769 D42 -3.10290 -0.00022 0.00000 -0.00099 -0.00085 -3.10375 Item Value Threshold Converged? Maximum Force 0.012650 0.000450 NO RMS Force 0.004217 0.000300 NO Maximum Displacement 0.036605 0.001800 NO RMS Displacement 0.016097 0.001200 NO Predicted change in Energy=-2.373049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430012 -0.000512 -0.274288 2 1 0 1.818066 -0.000596 -1.292504 3 6 0 0.966907 1.217076 0.250167 4 1 0 1.316845 2.144663 -0.199887 5 1 0 0.827715 1.294070 1.325822 6 6 0 0.966038 -1.217828 0.250038 7 1 0 0.826919 -1.294914 1.325696 8 1 0 1.315241 -2.145598 -0.200214 9 6 0 -1.430015 0.000561 0.274292 10 1 0 -1.818065 0.000789 1.292510 11 6 0 -0.966949 -1.217118 -0.250002 12 1 0 -1.316846 -2.144605 0.200292 13 1 0 -0.827912 -1.294345 -1.325661 14 6 0 -0.965996 1.217791 -0.250182 15 1 0 -0.826735 1.294665 -1.325836 16 1 0 -1.315232 2.145651 0.199855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089656 0.000000 3 C 1.404293 2.141735 0.000000 4 H 2.149446 2.459100 1.088771 0.000000 5 H 2.144540 3.084248 1.087353 1.813986 0.000000 6 C 1.404297 2.141738 2.434904 3.410549 2.736069 7 H 2.144562 3.084251 2.736139 3.794486 2.588984 8 H 2.149431 2.459057 3.410536 4.290261 3.794440 9 C 2.912164 3.606228 2.688071 3.516711 2.806461 10 H 3.606226 4.461362 3.212772 4.080577 2.945138 11 C 2.688149 3.212949 3.148852 4.064456 3.465560 12 H 3.516759 4.080795 4.064347 5.049187 4.206001 13 H 2.806708 2.945519 3.465810 4.206439 4.058491 14 C 2.688065 3.212772 1.996612 2.464342 2.388933 15 H 2.806447 2.945129 2.388923 2.566163 3.125459 16 H 3.516702 4.080572 2.464334 2.662259 2.566167 6 7 8 9 10 6 C 0.000000 7 H 1.087353 0.000000 8 H 1.088773 1.813979 0.000000 9 C 2.688146 2.806681 3.516758 0.000000 10 H 3.212943 2.945486 4.080786 1.089656 0.000000 11 C 1.996617 2.388900 2.464335 1.404299 2.141737 12 H 2.464336 2.565977 2.662385 2.149423 2.459039 13 H 2.388919 3.125405 2.566002 2.144565 3.084249 14 C 3.148843 3.465778 4.064348 1.404292 2.141732 15 H 3.465549 4.058462 4.206007 2.144542 3.084248 16 H 4.064444 4.206402 5.049185 2.149448 2.459100 11 12 13 14 15 11 C 0.000000 12 H 1.088773 0.000000 13 H 1.087353 1.813982 0.000000 14 C 2.434909 3.410532 2.736156 0.000000 15 H 2.736079 3.794450 2.589010 1.087353 0.000000 16 H 3.410555 4.290257 3.794503 1.088772 1.813985 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 1.431472 0.000059 0.266574 2 1 0 1.825013 0.000014 1.282681 3 6 0 0.965168 -1.217380 -0.255385 4 1 0 1.317243 -2.145080 0.192766 5 1 0 0.820152 -1.294320 -1.330274 6 6 0 0.965051 1.217524 -0.255231 7 1 0 0.820155 1.294664 -1.330122 8 1 0 1.316964 2.145182 0.193138 9 6 0 -1.431474 -0.000126 -0.266568 10 1 0 -1.825012 -0.000224 -1.282678 11 6 0 -0.965211 1.217405 0.255230 12 1 0 -1.317246 2.145004 -0.193162 13 1 0 -0.820348 1.294578 1.330124 14 6 0 -0.965007 -1.217504 0.255384 15 1 0 -0.819968 -1.294432 1.330271 16 1 0 -1.316952 -2.145252 -0.192770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5177128 4.0192461 2.4440948 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 230.2089140922 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(chair)\Using chk\TShypothesis_trailtwo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000002 -0.002830 0.000155 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) = -234.556905214 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 0.001427232 -0.000002456 0.000809878 2 1 -0.000120768 0.000000365 -0.000602815 3 6 -0.001306027 0.000201370 -0.000737991 4 1 0.000280378 0.000417246 -0.000032697 5 1 0.000137115 0.000161154 0.000507330 6 6 -0.001307576 -0.000202348 -0.000737195 7 1 0.000136909 -0.000158119 0.000507162 8 1 0.000280840 -0.000417490 -0.000030859 9 6 -0.001426159 -0.000002566 -0.000809340 10 1 0.000120738 0.000000290 0.000602738 11 6 0.001305530 -0.000201061 0.000738575 12 1 -0.000280940 -0.000418120 0.000030047 13 1 -0.000135787 -0.000158166 -0.000507085 14 6 0.001306833 0.000201976 0.000737134 15 1 -0.000137581 0.000160971 -0.000507500 16 1 -0.000280737 0.000416955 0.000032617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427232 RMS 0.000604280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000853568 RMS 0.000268470 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03856 0.00490 0.00872 0.01044 0.01194 Eigenvalues --- 0.01539 0.02509 0.02618 0.03855 0.03976 Eigenvalues --- 0.04158 0.04309 0.05332 0.05411 0.05426 Eigenvalues --- 0.05603 0.05682 0.05845 0.06162 0.06827 Eigenvalues --- 0.06981 0.07274 0.08314 0.10884 0.11914 Eigenvalues --- 0.13764 0.14648 0.15270 0.37519 0.37938 Eigenvalues --- 0.37979 0.38167 0.38194 0.38298 0.38314 Eigenvalues --- 0.38517 0.38599 0.38671 0.38939 0.45582 Eigenvalues --- 0.49272 0.51551 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D11 D4 1 -0.56628 0.56624 -0.11126 -0.11125 -0.11122 D35 D1 D39 D8 D32 1 -0.11121 -0.10807 -0.10807 -0.10802 -0.10801 RFO step: Lambda0=3.117058694D-12 Lambda=-1.32211583D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00572507 RMS(Int)= 0.00006849 Iteration 2 RMS(Cart)= 0.00004945 RMS(Int)= 0.00004925 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004925 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 2.65374 0.00085 0.00000 0.00501 0.00501 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 3.77305 -0.00027 0.00000 -0.04535 -0.04535 3.72770 R7 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R8 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R9 3.77306 -0.00027 0.00000 -0.04536 -0.04536 3.72769 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 2.65373 0.00085 0.00000 0.00502 0.00502 2.65875 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 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R16 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 A1 2.05611 -0.00006 0.00000 -0.00243 -0.00250 2.05361 A2 2.05611 -0.00006 0.00000 -0.00243 -0.00250 2.05361 A3 2.09810 0.00004 0.00000 -0.00380 -0.00393 2.09416 A4 2.06954 0.00002 0.00000 -0.00457 -0.00465 2.06489 A5 2.06355 -0.00007 0.00000 -0.00397 -0.00409 2.05946 A6 1.79874 0.00008 0.00000 0.00857 0.00859 1.80733 A7 1.97113 -0.00009 0.00000 -0.00640 -0.00650 1.96464 A8 1.77957 0.00009 0.00000 0.00643 0.00644 1.78601 A9 1.69507 0.00005 0.00000 0.00908 0.00909 1.70416 A10 2.06358 -0.00007 0.00000 -0.00399 -0.00412 2.05946 A11 2.06951 0.00001 0.00000 -0.00454 -0.00462 2.06488 A12 1.79882 0.00008 0.00000 0.00850 0.00852 1.80734 A13 1.97112 -0.00009 0.00000 -0.00639 -0.00649 1.96464 A14 1.69503 0.00005 0.00000 0.00912 0.00913 1.70416 A15 1.77955 0.00009 0.00000 0.00645 0.00645 1.78600 A16 2.05611 -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 -0.00394 2.09416 A19 1.79881 0.00008 0.00000 0.00851 0.00853 1.80734 A20 1.77955 0.00009 0.00000 0.00644 0.00645 1.78600 A21 1.69505 0.00005 0.00000 0.00910 0.00911 1.70416 A22 2.06949 0.00002 0.00000 -0.00453 -0.00461 2.06488 A23 2.06358 -0.00007 0.00000 -0.00399 -0.00412 2.05946 A24 1.97113 -0.00009 0.00000 -0.00639 -0.00649 1.96464 A25 1.79875 0.00008 0.00000 0.00856 0.00858 1.80733 A26 1.69506 0.00005 0.00000 0.00909 0.00910 1.70416 A27 1.77956 0.00009 0.00000 0.00645 0.00645 1.78601 A28 2.06356 -0.00007 0.00000 -0.00397 -0.00410 2.05946 A29 2.06954 0.00002 0.00000 -0.00457 -0.00465 2.06489 A30 1.97113 -0.00009 0.00000 -0.00640 -0.00649 1.96464 D1 -0.37152 -0.00024 0.00000 -0.02009 -0.02005 -0.39157 D2 -2.86325 0.00002 0.00000 0.00619 0.00616 -2.85709 D3 1.57680 -0.00007 0.00000 -0.00849 -0.00849 1.56831 D4 -3.10376 0.00001 0.00000 0.00362 0.00364 -3.10012 D5 0.68770 0.00028 0.00000 0.02991 0.02986 0.71755 D6 -1.15544 0.00019 0.00000 0.01522 0.01521 -1.14023 D7 2.86310 -0.00002 0.00000 -0.00607 -0.00605 2.85705 D8 0.37139 0.00025 0.00000 0.02019 0.02015 0.39155 D9 -1.57695 0.00007 0.00000 0.00861 0.00860 -1.56835 D10 -0.68785 -0.00027 0.00000 -0.02979 -0.02974 -0.71759 D11 3.10364 -0.00001 0.00000 -0.00353 -0.00355 3.10009 D12 1.15529 -0.00019 0.00000 -0.01511 -0.01509 1.14020 D13 0.94716 -0.00012 0.00000 -0.00360 -0.00361 0.94355 D14 -1.16858 -0.00009 0.00000 -0.00498 -0.00500 -1.17358 D15 3.10160 -0.00003 0.00000 -0.00247 -0.00247 3.09913 D16 3.10160 -0.00003 0.00000 -0.00246 -0.00247 3.09913 D17 0.98586 0.00000 0.00000 -0.00384 -0.00385 0.98201 D18 -1.02715 0.00006 0.00000 -0.00134 -0.00132 -1.02847 D19 -1.16858 -0.00009 0.00000 -0.00498 -0.00500 -1.17358 D20 2.99887 -0.00005 0.00000 -0.00636 -0.00639 2.99248 D21 0.98586 0.00000 0.00000 -0.00385 -0.00386 0.98201 D22 -0.94683 0.00012 0.00000 0.00333 0.00335 -0.94348 D23 -3.10124 0.00003 0.00000 0.00217 0.00218 -3.09906 D24 1.16896 0.00008 0.00000 0.00468 0.00470 1.17365 D25 1.16895 0.00008 0.00000 0.00468 0.00470 1.17365 D26 -0.98546 -0.00001 0.00000 0.00352 0.00353 -0.98193 D27 -2.99845 0.00005 0.00000 0.00603 0.00605 -2.99240 D28 -3.10126 0.00003 0.00000 0.00219 0.00219 -3.09906 D29 1.02752 -0.00006 0.00000 0.00103 0.00102 1.02854 D30 -0.98547 0.00000 0.00000 0.00354 0.00354 -0.98193 D31 -1.57695 0.00007 0.00000 0.00861 0.00860 -1.56835 D32 0.37139 0.00025 0.00000 0.02020 0.02016 0.39155 D33 2.86307 -0.00002 0.00000 -0.00605 -0.00602 2.85705 D34 1.15528 -0.00019 0.00000 -0.01510 -0.01508 1.14020 D35 3.10361 -0.00001 0.00000 -0.00351 -0.00353 3.10009 D36 -0.68788 -0.00027 0.00000 -0.02976 -0.02971 -0.71759 D37 1.57680 -0.00007 0.00000 -0.00849 -0.00848 1.56832 D38 -2.86326 0.00002 0.00000 0.00620 0.00617 -2.85709 D39 -0.37152 -0.00025 0.00000 -0.02009 -0.02005 -0.39157 D40 -1.15543 0.00019 0.00000 0.01522 0.01520 -1.14023 D41 0.68769 0.00028 0.00000 0.02991 0.02986 0.71756 D42 -3.10375 0.00001 0.00000 0.00361 0.00363 -3.10012 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.022121 0.001800 NO RMS Displacement 0.005718 0.001200 NO Predicted change in Energy=-6.692880D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429838 -0.000547 -0.271672 2 1 0 1.814410 -0.000689 -1.292213 3 6 0 0.955236 1.218000 0.247365 4 1 0 1.312231 2.144870 -0.201229 5 1 0 0.825544 1.298422 1.325147 6 6 0 0.954332 -1.218743 0.247363 7 1 0 0.824613 -1.299087 1.325147 8 1 0 1.310623 -2.145873 -0.201254 9 6 0 -1.429840 0.000532 0.271683 10 1 0 -1.814413 0.000702 1.292224 11 6 0 -0.955245 -1.218033 -0.247322 12 1 0 -1.312231 -2.144883 0.201319 13 1 0 -0.825586 -1.298501 -1.325104 14 6 0 -0.954325 1.218711 -0.247382 15 1 0 -0.824573 1.299013 -1.325165 16 1 0 -1.310626 2.145859 0.201191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090596 0.000000 3 C 1.406948 2.143288 0.000000 4 H 2.149793 2.458832 1.089848 0.000000 5 H 2.145303 3.084820 1.088532 1.811949 0.000000 6 C 1.406949 2.143289 2.436743 3.412216 2.741227 7 H 2.145305 3.084819 2.741241 3.798477 2.597509 8 H 2.149789 2.458823 3.412213 4.290743 3.798469 9 C 2.910841 3.601518 2.677948 3.512945 2.807322 10 H 3.601519 4.455073 3.200703 4.074771 2.941859 11 C 2.677963 3.200736 3.135108 4.056191 3.460695 12 H 3.512953 4.074812 4.056169 5.044980 4.205879 13 H 2.807372 2.941934 3.460746 4.205967 4.061289 14 C 2.677950 3.200703 1.972611 2.448913 2.376369 15 H 2.807324 2.941860 2.376369 2.558249 3.122024 16 H 3.512948 4.074772 2.448915 2.653548 2.558251 6 7 8 9 10 6 C 0.000000 7 H 1.088532 0.000000 8 H 1.089848 1.811947 0.000000 9 C 2.677965 2.807375 3.512956 0.000000 10 H 3.200738 2.941937 4.074814 1.090596 0.000000 11 C 1.972611 2.376367 2.448911 1.406949 2.143288 12 H 2.448910 2.558215 2.653569 2.149789 2.458820 13 H 2.376367 3.122017 2.558215 2.145306 3.084819 14 C 3.135112 3.460748 4.056173 1.406948 2.143288 15 H 3.460699 4.061292 4.205886 2.145303 3.084820 16 H 4.056194 4.205969 5.044984 2.149792 2.458831 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 2.436744 3.412213 2.741244 0.000000 15 H 2.741230 3.798471 2.597514 1.088532 0.000000 16 H 3.412217 4.290742 3.798480 1.089848 1.811948 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431794 -0.000052 0.261179 2 1 0 1.823844 -0.000080 1.278871 3 6 0 0.952900 -1.218399 -0.254373 4 1 0 1.312800 -2.145420 0.191581 5 1 0 0.815270 -1.298756 -1.331175 6 6 0 0.952987 1.218344 -0.254341 7 1 0 0.815397 1.298753 -1.331144 8 1 0 1.312938 2.145323 0.191657 9 6 0 -1.431794 0.000039 -0.261178 10 1 0 -1.823845 0.000038 -1.278869 11 6 0 -0.952908 1.218404 0.254341 12 1 0 -1.312799 2.145406 -0.191659 13 1 0 -0.815311 1.298807 1.331144 14 6 0 -0.952979 -1.218340 0.254372 15 1 0 -0.815355 -1.298707 1.331174 16 1 0 -1.312939 -2.145337 -0.191582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155729 4.0607841 2.4562951 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 230.5407497652 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(chair)\Using chk\TShypothesis_trailtwo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 -0.001251 0.000049 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) = -234.556981075 A.U. after 9 cycles NFock= 9 Conv=0.96D-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 0.000189422 0.000000086 -0.000053863 2 1 -0.000059594 0.000000080 0.000033332 3 6 -0.000193753 0.000156711 -0.000020221 4 1 -0.000004677 -0.000019932 0.000027833 5 1 0.000031478 0.000029265 -0.000018726 6 6 -0.000194437 -0.000156920 -0.000020121 7 1 0.000030971 -0.000028766 -0.000018645 8 1 -0.000004501 0.000019750 0.000028121 9 6 -0.000189451 -0.000000319 0.000053940 10 1 0.000059584 0.000000103 -0.000033300 11 6 0.000194046 -0.000157040 0.000020107 12 1 0.000004448 0.000019739 -0.000028254 13 1 -0.000031052 -0.000028699 0.000018760 14 6 0.000194233 0.000156621 0.000020183 15 1 -0.000031448 0.000029242 0.000018618 16 1 0.000004730 -0.000019922 -0.000027765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194437 RMS 0.000085524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169203 RMS 0.000043086 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 0.03975 Eigenvalues --- 0.04156 0.04306 0.05331 0.05408 0.05426 Eigenvalues --- 0.05600 0.05679 0.05844 0.06163 0.06823 Eigenvalues --- 0.06978 0.07272 0.08315 0.10875 0.11892 Eigenvalues --- 0.13749 0.14639 0.15258 0.37516 0.37938 Eigenvalues --- 0.37979 0.38167 0.38194 0.38298 0.38313 Eigenvalues --- 0.38521 0.38599 0.38670 0.38938 0.45579 Eigenvalues --- 0.49271 0.51423 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D11 D4 1 -0.56664 0.56661 -0.11056 -0.11055 -0.11052 D35 D1 D39 D8 D32 1 -0.11051 -0.10722 -0.10722 -0.10717 -0.10717 RFO step: Lambda0=4.164724121D-14 Lambda=-4.00327964D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133465 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 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 0.00103 0.00103 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 3.72770 -0.00010 0.00000 -0.00957 -0.00957 3.71812 R7 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R8 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R9 3.72769 -0.00010 0.00000 -0.00957 -0.00957 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 2.65875 0.00017 0.00000 0.00104 0.00104 2.65978 R13 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R14 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R15 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R16 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 A1 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A2 2.05361 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A3 2.09416 0.00003 0.00000 -0.00059 -0.00060 2.09356 A4 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A5 2.05946 -0.00001 0.00000 -0.00058 -0.00059 2.05887 A6 1.80733 -0.00001 0.00000 0.00143 0.00143 1.80876 A7 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A8 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A9 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A10 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A11 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A12 1.80734 -0.00001 0.00000 0.00141 0.00142 1.80876 A13 1.96464 -0.00002 0.00000 -0.00123 -0.00124 1.96340 A14 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A15 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A16 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A17 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A18 2.09416 0.00003 0.00000 -0.00060 -0.00060 2.09356 A19 1.80734 -0.00001 0.00000 0.00141 0.00141 1.80876 A20 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A21 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A22 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A23 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A24 1.96464 -0.00002 0.00000 -0.00123 -0.00124 1.96340 A25 1.80733 0.00000 0.00000 0.00143 0.00143 1.80876 A26 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A27 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A28 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A29 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A30 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 D1 -0.39157 -0.00002 0.00000 -0.00324 -0.00324 -0.39481 D2 -2.85709 0.00000 0.00000 0.00147 0.00147 -2.85562 D3 1.56831 -0.00002 0.00000 -0.00147 -0.00147 1.56684 D4 -3.10012 0.00000 0.00000 0.00080 0.00080 -3.09932 D5 0.71755 0.00002 0.00000 0.00551 0.00551 0.72306 D6 -1.14023 0.00000 0.00000 0.00257 0.00257 -1.13766 D7 2.85705 0.00000 0.00000 -0.00144 -0.00143 2.85562 D8 0.39155 0.00002 0.00000 0.00327 0.00327 0.39481 D9 -1.56835 0.00002 0.00000 0.00150 0.00150 -1.56684 D10 -0.71759 -0.00002 0.00000 -0.00547 -0.00547 -0.72306 D11 3.10009 0.00000 0.00000 -0.00077 -0.00077 3.09932 D12 1.14020 0.00000 0.00000 -0.00254 -0.00253 1.13766 D13 0.94355 -0.00003 0.00000 -0.00070 -0.00070 0.94285 D14 -1.17358 -0.00002 0.00000 -0.00120 -0.00120 -1.17478 D15 3.09913 -0.00001 0.00000 -0.00073 -0.00073 3.09840 D16 3.09913 -0.00001 0.00000 -0.00073 -0.00073 3.09840 D17 0.98201 -0.00001 0.00000 -0.00123 -0.00123 0.98078 D18 -1.02847 0.00001 0.00000 -0.00076 -0.00076 -1.02923 D19 -1.17358 -0.00002 0.00000 -0.00120 -0.00120 -1.17478 D20 2.99248 -0.00002 0.00000 -0.00170 -0.00170 2.99078 D21 0.98201 -0.00001 0.00000 -0.00123 -0.00123 0.98078 D22 -0.94348 0.00003 0.00000 0.00064 0.00064 -0.94285 D23 -3.09906 0.00001 0.00000 0.00066 0.00066 -3.09840 D24 1.17365 0.00002 0.00000 0.00113 0.00113 1.17478 D25 1.17365 0.00002 0.00000 0.00113 0.00113 1.17478 D26 -0.98193 0.00001 0.00000 0.00115 0.00115 -0.98078 D27 -2.99240 0.00002 0.00000 0.00162 0.00162 -2.99078 D28 -3.09906 0.00001 0.00000 0.00066 0.00066 -3.09840 D29 1.02854 -0.00001 0.00000 0.00069 0.00069 1.02923 D30 -0.98193 0.00001 0.00000 0.00115 0.00115 -0.98078 D31 -1.56835 0.00002 0.00000 0.00150 0.00150 -1.56684 D32 0.39155 0.00002 0.00000 0.00327 0.00327 0.39481 D33 2.85705 0.00000 0.00000 -0.00143 -0.00143 2.85562 D34 1.14020 0.00000 0.00000 -0.00253 -0.00253 1.13766 D35 3.10009 0.00000 0.00000 -0.00077 -0.00077 3.09932 D36 -0.71759 -0.00002 0.00000 -0.00547 -0.00547 -0.72306 D37 1.56832 -0.00002 0.00000 -0.00147 -0.00147 1.56684 D38 -2.85709 0.00000 0.00000 0.00147 0.00147 -2.85562 D39 -0.39157 -0.00002 0.00000 -0.00324 -0.00324 -0.39481 D40 -1.14023 0.00000 0.00000 0.00256 0.00256 -1.13766 D41 0.71756 0.00002 0.00000 0.00551 0.00551 0.72306 D42 -3.10012 0.00000 0.00000 0.00080 0.00080 -3.09932 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004726 0.001800 NO RMS Displacement 0.001334 0.001200 NO Predicted change in Energy=-2.001608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429348 -0.000554 -0.271160 2 1 0 1.813326 -0.000710 -1.291863 3 6 0 0.952745 1.218265 0.246887 4 1 0 1.310938 2.144757 -0.201617 5 1 0 0.824939 1.299585 1.324888 6 6 0 0.951831 -1.219004 0.246916 7 1 0 0.823966 -1.300202 1.324919 8 1 0 1.309330 -2.145774 -0.201567 9 6 0 -1.429349 0.000523 0.271172 10 1 0 -1.813327 0.000679 1.291875 11 6 0 -0.952745 -1.218296 -0.246875 12 1 0 -1.310939 -2.144788 0.201630 13 1 0 -0.824941 -1.299616 -1.324876 14 6 0 -0.951831 1.218973 -0.246904 15 1 0 -0.823966 1.300171 -1.324907 16 1 0 -1.309331 2.145743 0.201579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143421 0.000000 4 H 2.149701 2.458467 1.089883 0.000000 5 H 2.145470 3.084650 1.088592 1.811278 0.000000 6 C 1.407496 2.143421 2.437269 3.412481 2.742520 7 H 2.145470 3.084649 2.742520 3.799368 2.599787 8 H 2.149702 2.458467 3.412481 4.290531 3.799368 9 C 2.909686 3.599725 2.675416 3.511472 2.807079 10 H 3.599725 4.452900 3.197760 4.072913 2.940867 11 C 2.675416 3.197760 3.132335 4.054187 3.459816 12 H 3.511472 4.072913 4.054187 5.043514 4.205637 13 H 2.807079 2.940867 3.459816 4.205638 4.061921 14 C 2.675416 3.197759 1.967546 2.445250 2.373592 15 H 2.807079 2.940866 2.373594 2.555958 3.120946 16 H 3.511472 4.072913 2.445251 2.651109 2.555957 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811278 0.000000 9 C 2.675416 2.807080 3.511472 0.000000 10 H 3.197760 2.940867 4.072913 1.090539 0.000000 11 C 1.967546 2.373593 2.445251 1.407496 2.143421 12 H 2.445251 2.555958 2.651108 2.149702 2.458467 13 H 2.373593 3.120946 2.555957 2.145470 3.084650 14 C 3.132335 3.459816 4.054187 1.407496 2.143422 15 H 3.459816 4.061921 4.205638 2.145470 3.084650 16 H 4.054187 4.205638 5.043514 2.149701 2.458467 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.088592 1.811278 0.000000 14 C 2.437270 3.412481 2.742521 0.000000 15 H 2.742520 3.799368 2.599788 1.088592 0.000000 16 H 3.412481 4.290531 3.799368 1.089883 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431388 0.000004 0.260183 2 1 0 1.823193 0.000005 1.277907 3 6 0 0.950368 -1.218632 -0.254201 4 1 0 1.311650 -2.145262 0.191532 5 1 0 0.814259 -1.299891 -1.331189 6 6 0 0.950360 1.218638 -0.254200 7 1 0 0.814252 1.299896 -1.331189 8 1 0 1.311637 2.145270 0.191532 9 6 0 -1.431389 -0.000005 -0.260182 10 1 0 -1.823193 -0.000005 -1.277907 11 6 0 -0.950368 1.218632 0.254200 12 1 0 -1.311650 2.145262 -0.191533 13 1 0 -0.814259 1.299892 1.331189 14 6 0 -0.950360 -1.218638 0.254200 15 1 0 -0.814251 -1.299896 1.331189 16 1 0 -1.311637 -2.145270 -0.191532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147757 4.0709055 2.4592532 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276346622 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(chair)\Using chk\TShypothesis_trailtwo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000234 -0.000018 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=0.55D-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 0.000016222 -0.000000150 -0.000034541 2 1 -0.000005144 0.000000001 0.000007457 3 6 -0.000001805 0.000025074 0.000014098 4 1 -0.000002256 -0.000006007 -0.000001030 5 1 0.000004312 -0.000000366 -0.000007442 6 6 -0.000001578 -0.000024886 0.000014215 7 1 0.000004218 0.000000332 -0.000007523 8 1 -0.000002317 0.000006028 -0.000001057 9 6 -0.000016063 -0.000000016 0.000034550 10 1 0.000005158 0.000000048 -0.000007499 11 6 0.000001706 -0.000024969 -0.000014128 12 1 0.000002266 0.000006066 0.000001013 13 1 -0.000004289 0.000000360 0.000007487 14 6 0.000001442 0.000024782 -0.000014120 15 1 -0.000004202 -0.000000313 0.000007473 16 1 0.000002331 -0.000005983 0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034550 RMS 0.000011934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022331 RMS 0.000005444 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 0.03975 Eigenvalues --- 0.04155 0.04306 0.05330 0.05408 0.05424 Eigenvalues --- 0.05600 0.05679 0.05843 0.06159 0.06822 Eigenvalues --- 0.06977 0.07272 0.08307 0.10873 0.11888 Eigenvalues --- 0.13746 0.14637 0.15255 0.37515 0.37938 Eigenvalues --- 0.37963 0.38167 0.38194 0.38297 0.38313 Eigenvalues --- 0.38512 0.38599 0.38670 0.38938 0.45578 Eigenvalues --- 0.49271 0.51436 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D11 D4 1 0.56670 -0.56667 0.11043 0.11042 0.11040 D35 D1 D39 D8 D32 1 0.11038 0.10707 0.10707 0.10702 0.10702 RFO step: Lambda0=3.469446952D-17 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R2 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R4 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R5 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R6 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R7 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R8 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R9 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R10 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R11 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R15 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R16 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A2 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A3 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A4 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80876 0.00000 0.00000 -0.00001 -0.00001 1.80874 A7 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A8 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A9 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A10 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A11 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A15 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A16 2.05313 0.00000 0.00000 0.00001 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 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A27 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A28 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A29 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D2 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D3 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D4 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D5 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D6 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D7 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D8 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D9 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D10 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D11 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D12 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D13 0.94285 0.00000 0.00000 0.00002 0.00002 0.94286 D14 -1.17478 0.00000 0.00000 0.00001 0.00001 -1.17476 D15 3.09840 0.00000 0.00000 -0.00001 -0.00001 3.09840 D16 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D17 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D18 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02926 D19 -1.17478 0.00000 0.00000 0.00001 0.00001 -1.17476 D20 2.99078 0.00000 0.00000 0.00001 0.00001 2.99079 D21 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D22 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D23 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D24 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D25 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D26 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D27 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D28 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D29 1.02923 0.00000 0.00000 0.00003 0.00003 1.02926 D30 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D31 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D32 0.39481 0.00000 0.00000 -0.00005 -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 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D39 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39476 D40 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D41 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D42 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.393009D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9675 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6355 -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) 117.9646 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6341 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4945 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3892 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7501 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9645 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2537 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.7502 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.3893 -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(6,11,9) 103.6341 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3892 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7501 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2537 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9645 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4945 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6341 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.7502 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.3893 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9645 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2537 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.621 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.6148 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 89.7735 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.578 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 41.4283 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -65.1834 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 163.6147 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 22.6211 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -89.7735 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -41.4283 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.578 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 65.1834 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.0211 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -67.3099 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.5253 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5253 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.1944 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -58.9705 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.3099 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 171.3592 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.1943 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.0211 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.5253 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.3099 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 67.3099 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.1943 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -171.3591 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.5253 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 58.9705 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.1943 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -89.7736 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.621 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.6148 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.1833 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5779 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.4283 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 89.7735 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.6147 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.6211 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.1834 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.4284 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.578 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429348 -0.000554 -0.271160 2 1 0 1.813326 -0.000710 -1.291863 3 6 0 0.952745 1.218265 0.246887 4 1 0 1.310938 2.144757 -0.201617 5 1 0 0.824939 1.299585 1.324888 6 6 0 0.951831 -1.219004 0.246916 7 1 0 0.823966 -1.300202 1.324919 8 1 0 1.309330 -2.145774 -0.201567 9 6 0 -1.429349 0.000523 0.271172 10 1 0 -1.813327 0.000679 1.291875 11 6 0 -0.952745 -1.218296 -0.246875 12 1 0 -1.310939 -2.144788 0.201630 13 1 0 -0.824941 -1.299616 -1.324876 14 6 0 -0.951831 1.218973 -0.246904 15 1 0 -0.823966 1.300171 -1.324907 16 1 0 -1.309331 2.145743 0.201579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143421 0.000000 4 H 2.149701 2.458467 1.089883 0.000000 5 H 2.145470 3.084650 1.088592 1.811278 0.000000 6 C 1.407496 2.143421 2.437269 3.412481 2.742520 7 H 2.145470 3.084649 2.742520 3.799368 2.599787 8 H 2.149702 2.458467 3.412481 4.290531 3.799368 9 C 2.909686 3.599725 2.675416 3.511472 2.807079 10 H 3.599725 4.452900 3.197760 4.072913 2.940867 11 C 2.675416 3.197760 3.132335 4.054187 3.459816 12 H 3.511472 4.072913 4.054187 5.043514 4.205637 13 H 2.807079 2.940867 3.459816 4.205638 4.061921 14 C 2.675416 3.197759 1.967546 2.445250 2.373592 15 H 2.807079 2.940866 2.373594 2.555958 3.120946 16 H 3.511472 4.072913 2.445251 2.651109 2.555957 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811278 0.000000 9 C 2.675416 2.807080 3.511472 0.000000 10 H 3.197760 2.940867 4.072913 1.090539 0.000000 11 C 1.967546 2.373593 2.445251 1.407496 2.143421 12 H 2.445251 2.555958 2.651108 2.149702 2.458467 13 H 2.373593 3.120946 2.555957 2.145470 3.084650 14 C 3.132335 3.459816 4.054187 1.407496 2.143422 15 H 3.459816 4.061921 4.205638 2.145470 3.084650 16 H 4.054187 4.205638 5.043514 2.149701 2.458467 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.088592 1.811278 0.000000 14 C 2.437270 3.412481 2.742521 0.000000 15 H 2.742520 3.799368 2.599788 1.088592 0.000000 16 H 3.412481 4.290531 3.799368 1.089883 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431388 0.000004 0.260183 2 1 0 1.823193 0.000005 1.277907 3 6 0 0.950368 -1.218632 -0.254201 4 1 0 1.311650 -2.145262 0.191532 5 1 0 0.814259 -1.299891 -1.331189 6 6 0 0.950360 1.218638 -0.254200 7 1 0 0.814252 1.299896 -1.331189 8 1 0 1.311637 2.145270 0.191532 9 6 0 -1.431389 -0.000005 -0.260182 10 1 0 -1.823193 -0.000005 -1.277907 11 6 0 -0.950368 1.218632 0.254200 12 1 0 -1.311650 2.145262 -0.191533 13 1 0 -0.814259 1.299892 1.331189 14 6 0 -0.950360 -1.218638 0.254200 15 1 0 -0.814251 -1.299896 1.331189 16 1 0 -1.311637 -2.145270 -0.191532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147757 4.0709055 2.4592532 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 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 4.831591 0.377856 0.552866 -0.028095 -0.033089 0.552866 2 H 0.377856 0.616932 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552866 -0.053272 5.092113 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 0.575623 -0.008052 6 C 0.552866 -0.053272 -0.047609 0.005478 -0.008052 5.092114 7 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 8 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 9 C -0.055274 -0.000547 -0.040062 0.002172 -0.007663 -0.040062 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040062 -0.001121 -0.021657 0.000565 -0.000150 0.148781 12 H 0.002172 -0.000048 0.000565 -0.000002 -0.000044 -0.009392 13 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023416 14 C -0.040062 -0.001121 0.148781 -0.009392 -0.023416 -0.021657 15 H -0.007663 0.001524 -0.023416 -0.002091 0.002412 -0.000150 16 H 0.002172 -0.000048 -0.009392 -0.000788 -0.002091 0.000565 7 8 9 10 11 12 1 C -0.033089 -0.028095 -0.055274 -0.000547 -0.040062 0.002172 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008052 0.005478 -0.040062 -0.001121 -0.021657 0.000565 4 H -0.000122 -0.000204 0.002172 -0.000048 0.000565 -0.000002 5 H 0.004809 -0.000122 -0.007663 0.001524 -0.000150 -0.000044 6 C 0.375396 0.359563 -0.040062 -0.001121 0.148781 -0.009392 7 H 0.575623 -0.041723 -0.007663 0.001524 -0.023416 -0.002091 8 H -0.041723 0.577363 0.002172 -0.000048 -0.009392 -0.000788 9 C -0.007663 0.002172 4.831592 0.377856 0.552866 -0.028095 10 H 0.001524 -0.000048 0.377856 0.616932 -0.053272 -0.007270 11 C -0.023416 -0.009392 0.552866 -0.053272 5.092113 0.359563 12 H -0.002091 -0.000788 -0.028095 -0.007270 0.359563 0.577363 13 H 0.002412 -0.002091 -0.033089 0.005619 0.375396 -0.041723 14 C -0.000150 0.000565 0.552866 -0.053272 -0.047609 0.005478 15 H 0.000066 -0.000044 -0.033089 0.005619 -0.008052 -0.000122 16 H -0.000044 -0.000002 -0.028095 -0.007270 0.005478 -0.000204 13 14 15 16 1 C -0.007663 -0.040062 -0.007663 0.002172 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.000150 0.148781 -0.023416 -0.009392 4 H -0.000044 -0.009392 -0.002091 -0.000788 5 H 0.000066 -0.023416 0.002412 -0.002091 6 C -0.023416 -0.021657 -0.000150 0.000565 7 H 0.002412 -0.000150 0.000066 -0.000044 8 H -0.002091 0.000565 -0.000044 -0.000002 9 C -0.033089 0.552866 -0.033089 -0.028095 10 H 0.005619 -0.053272 0.005619 -0.007270 11 C 0.375396 -0.047609 -0.008052 0.005478 12 H -0.041723 0.005478 -0.000122 -0.000204 13 H 0.575623 -0.008052 0.004809 -0.000122 14 C -0.008052 5.092114 0.375396 0.359563 15 H 0.004809 0.375396 0.575623 -0.041723 16 H -0.000122 0.359563 -0.041723 0.577363 Mulliken charges: 1 1 C -0.045884 2 H 0.114868 3 C -0.330029 4 H 0.144637 5 H 0.150901 6 C -0.330029 7 H 0.150900 8 H 0.144637 9 C -0.045884 10 H 0.114868 11 C -0.330029 12 H 0.144637 13 H 0.150901 14 C -0.330029 15 H 0.150901 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068984 3 C -0.034492 6 C -0.034492 9 C 0.068984 11 C -0.034492 14 C -0.034492 Electronic spatial extent (au): = 571.0629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0148 YYYY= -319.8184 ZZZZ= -91.2957 XXXY= -0.0001 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= 2.306276346622D+02 E-N=-1.003390416102D+03 KE= 2.321956816594D+02 1|1| IMPERIAL COLLEGE-CHWS-141|FTS|RB3LYP|6-31G(d)|C6H10|OI513|10-Dec- 2015|0||# opt=(calcfc,ts,modredundant) freq b3lyp/6-31g(d) scrf=check geom=connectivity||Title Card Required||0,1|C,1.4293475663,-0.00055435 09,-0.2711601707|H,1.8133257988,-0.0007100943,-1.2918634685|C,0.952744 5201,1.2182650471,0.2468871535|H,1.3109377742,2.1447565606,-0.20161710 41|H,0.8249392986,1.2995848423,1.3248880095|C,0.951830651,-1.219004212 6,0.2469155221|H,0.8239660261,-1.300202473,1.3249186172|H,1.3093300443 ,-2.1457744092,-0.2015666665|C,-1.4293488987,0.0005234635,0.271172072| H,-1.8133273572,0.0006790914,1.2918753624|C,-0.952745363,-1.2182962984 ,-0.2468746534|H,-1.3109385694,-2.1447877607,0.2016299602|H,-0.8249405 749,-1.2996164942,-1.3248756025|C,-0.9518313102,1.218973219,-0.2469035 784|H,-0.8239664908,1.3001712996,-1.3249065826|H,-1.3093310452,2.14574 32898,0.2015785298||Version=EM64W-G09RevD.01|State=1-A|HF=-234.556983| RMSD=5.463e-009|RMSF=1.193e-005|Dipole=0.0000007,0.,0.|Quadrupole=-3.2 150496,1.9222823,1.2927673,0.0019108,-1.2075191,0.0004452|PG=C01 [X(C6 H10)]||@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 2 minutes 9.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 18:03:54 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(chair)\Using chk\TShypothesis_trailtwo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4293475663,-0.0005543509,-0.2711601707 H,0,1.8133257988,-0.0007100943,-1.2918634685 C,0,0.9527445201,1.2182650471,0.2468871535 H,0,1.3109377742,2.1447565606,-0.2016171041 H,0,0.8249392986,1.2995848423,1.3248880095 C,0,0.951830651,-1.2190042126,0.2469155221 H,0,0.8239660261,-1.300202473,1.3249186172 H,0,1.3093300443,-2.1457744092,-0.2015666665 C,0,-1.4293488987,0.0005234635,0.271172072 H,0,-1.8133273572,0.0006790914,1.2918753624 C,0,-0.952745363,-1.2182962984,-0.2468746534 H,0,-1.3109385694,-2.1447877607,0.2016299602 H,0,-0.8249405749,-1.2996164942,-1.3248756025 C,0,-0.9518313102,1.218973219,-0.2469035784 H,0,-0.8239664908,1.3001712996,-1.3249065826 H,0,-1.3093310452,2.1457432898,0.2015785298 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4075 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.9675 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4075 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6354 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6355 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) 117.9646 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.6341 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4945 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 102.3892 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 97.7501 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 117.9645 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.2537 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4945 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 97.7502 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 102.3893 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(6,11,9) 103.6341 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 102.3892 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 97.7501 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2537 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.9645 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4945 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 103.6341 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 97.7502 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 102.3893 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 117.9645 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.2537 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -22.621 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -163.6148 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 89.7735 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.578 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 41.4283 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -65.1834 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 163.6147 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 22.6211 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -89.7735 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -41.4283 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.578 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 65.1834 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.0211 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -67.3099 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.5253 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.5253 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 56.1944 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -58.9705 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -67.3099 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 171.3592 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 56.1943 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.0211 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.5253 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 67.3099 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 67.3099 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -56.1943 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -171.3591 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.5253 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 58.9705 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -56.1943 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -89.7736 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 22.621 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 163.6148 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 65.1833 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.5779 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -41.4283 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 89.7735 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -163.6147 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -22.6211 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -65.1834 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 41.4284 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.578 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 1.429348 -0.000554 -0.271160 2 1 0 1.813326 -0.000710 -1.291863 3 6 0 0.952745 1.218265 0.246887 4 1 0 1.310938 2.144757 -0.201617 5 1 0 0.824939 1.299585 1.324888 6 6 0 0.951831 -1.219004 0.246916 7 1 0 0.823966 -1.300202 1.324919 8 1 0 1.309330 -2.145774 -0.201567 9 6 0 -1.429349 0.000523 0.271172 10 1 0 -1.813327 0.000679 1.291875 11 6 0 -0.952745 -1.218296 -0.246875 12 1 0 -1.310939 -2.144788 0.201630 13 1 0 -0.824941 -1.299616 -1.324876 14 6 0 -0.951831 1.218973 -0.246904 15 1 0 -0.823966 1.300171 -1.324907 16 1 0 -1.309331 2.145743 0.201579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143421 0.000000 4 H 2.149701 2.458467 1.089883 0.000000 5 H 2.145470 3.084650 1.088592 1.811278 0.000000 6 C 1.407496 2.143421 2.437269 3.412481 2.742520 7 H 2.145470 3.084649 2.742520 3.799368 2.599787 8 H 2.149702 2.458467 3.412481 4.290531 3.799368 9 C 2.909686 3.599725 2.675416 3.511472 2.807079 10 H 3.599725 4.452900 3.197760 4.072913 2.940867 11 C 2.675416 3.197760 3.132335 4.054187 3.459816 12 H 3.511472 4.072913 4.054187 5.043514 4.205637 13 H 2.807079 2.940867 3.459816 4.205638 4.061921 14 C 2.675416 3.197759 1.967546 2.445250 2.373592 15 H 2.807079 2.940866 2.373594 2.555958 3.120946 16 H 3.511472 4.072913 2.445251 2.651109 2.555957 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811278 0.000000 9 C 2.675416 2.807080 3.511472 0.000000 10 H 3.197760 2.940867 4.072913 1.090539 0.000000 11 C 1.967546 2.373593 2.445251 1.407496 2.143421 12 H 2.445251 2.555958 2.651108 2.149702 2.458467 13 H 2.373593 3.120946 2.555957 2.145470 3.084650 14 C 3.132335 3.459816 4.054187 1.407496 2.143422 15 H 3.459816 4.061921 4.205638 2.145470 3.084650 16 H 4.054187 4.205638 5.043514 2.149701 2.458467 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.088592 1.811278 0.000000 14 C 2.437270 3.412481 2.742521 0.000000 15 H 2.742520 3.799368 2.599788 1.088592 0.000000 16 H 3.412481 4.290531 3.799368 1.089883 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431388 0.000004 0.260183 2 1 0 1.823193 0.000005 1.277907 3 6 0 0.950368 -1.218632 -0.254201 4 1 0 1.311650 -2.145262 0.191532 5 1 0 0.814259 -1.299891 -1.331189 6 6 0 0.950360 1.218638 -0.254200 7 1 0 0.814252 1.299896 -1.331189 8 1 0 1.311637 2.145270 0.191532 9 6 0 -1.431389 -0.000005 -0.260182 10 1 0 -1.823193 -0.000005 -1.277907 11 6 0 -0.950368 1.218632 0.254200 12 1 0 -1.311650 2.145262 -0.191533 13 1 0 -0.814259 1.299892 1.331189 14 6 0 -0.950360 -1.218638 0.254200 15 1 0 -0.814251 -1.299896 1.331189 16 1 0 -1.311637 -2.145270 -0.191532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147757 4.0709055 2.4592532 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276346622 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(chair)\Using chk\TShypothesis_trailtwo.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=0.11D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in 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= 7.99D-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 4.831591 0.377856 0.552866 -0.028095 -0.033089 0.552866 2 H 0.377856 0.616932 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552866 -0.053272 5.092113 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 0.575623 -0.008052 6 C 0.552866 -0.053272 -0.047609 0.005478 -0.008052 5.092114 7 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 8 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 9 C -0.055274 -0.000547 -0.040062 0.002172 -0.007663 -0.040062 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040062 -0.001121 -0.021657 0.000565 -0.000150 0.148781 12 H 0.002172 -0.000048 0.000565 -0.000002 -0.000044 -0.009392 13 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023416 14 C -0.040062 -0.001121 0.148781 -0.009392 -0.023416 -0.021657 15 H -0.007663 0.001524 -0.023416 -0.002091 0.002412 -0.000150 16 H 0.002172 -0.000048 -0.009392 -0.000788 -0.002091 0.000565 7 8 9 10 11 12 1 C -0.033089 -0.028095 -0.055274 -0.000547 -0.040062 0.002172 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008052 0.005478 -0.040062 -0.001121 -0.021657 0.000565 4 H -0.000122 -0.000204 0.002172 -0.000048 0.000565 -0.000002 5 H 0.004809 -0.000122 -0.007663 0.001524 -0.000150 -0.000044 6 C 0.375396 0.359563 -0.040062 -0.001121 0.148781 -0.009392 7 H 0.575623 -0.041723 -0.007663 0.001524 -0.023416 -0.002091 8 H -0.041723 0.577363 0.002172 -0.000048 -0.009392 -0.000788 9 C -0.007663 0.002172 4.831592 0.377856 0.552866 -0.028095 10 H 0.001524 -0.000048 0.377856 0.616932 -0.053272 -0.007270 11 C -0.023416 -0.009392 0.552866 -0.053272 5.092114 0.359563 12 H -0.002091 -0.000788 -0.028095 -0.007270 0.359563 0.577363 13 H 0.002412 -0.002091 -0.033089 0.005619 0.375396 -0.041723 14 C -0.000150 0.000565 0.552866 -0.053272 -0.047609 0.005478 15 H 0.000066 -0.000044 -0.033089 0.005619 -0.008052 -0.000122 16 H -0.000044 -0.000002 -0.028095 -0.007270 0.005478 -0.000204 13 14 15 16 1 C -0.007663 -0.040062 -0.007663 0.002172 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.000150 0.148781 -0.023416 -0.009392 4 H -0.000044 -0.009392 -0.002091 -0.000788 5 H 0.000066 -0.023416 0.002412 -0.002091 6 C -0.023416 -0.021657 -0.000150 0.000565 7 H 0.002412 -0.000150 0.000066 -0.000044 8 H -0.002091 0.000565 -0.000044 -0.000002 9 C -0.033089 0.552866 -0.033089 -0.028095 10 H 0.005619 -0.053272 0.005619 -0.007270 11 C 0.375396 -0.047609 -0.008052 0.005478 12 H -0.041723 0.005478 -0.000122 -0.000204 13 H 0.575623 -0.008052 0.004809 -0.000122 14 C -0.008052 5.092114 0.375396 0.359563 15 H 0.004809 0.375396 0.575623 -0.041723 16 H -0.000122 0.359563 -0.041723 0.577363 Mulliken charges: 1 1 C -0.045884 2 H 0.114868 3 C -0.330029 4 H 0.144637 5 H 0.150901 6 C -0.330029 7 H 0.150900 8 H 0.144637 9 C -0.045884 10 H 0.114868 11 C -0.330029 12 H 0.144637 13 H 0.150901 14 C -0.330029 15 H 0.150900 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068984 3 C -0.034492 6 C -0.034492 9 C 0.068984 11 C -0.034492 14 C -0.034492 APT charges: 1 1 C -0.199718 2 H 0.009248 3 C 0.126311 4 H -0.001757 5 H -0.029318 6 C 0.126310 7 H -0.029318 8 H -0.001757 9 C -0.199718 10 H 0.009248 11 C 0.126311 12 H -0.001757 13 H -0.029318 14 C 0.126311 15 H -0.029318 16 H -0.001757 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190470 3 C 0.095235 6 C 0.095235 9 C -0.190470 11 C 0.095235 14 C 0.095235 Electronic spatial extent (au): = 571.0629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0148 YYYY= -319.8184 ZZZZ= -91.2957 XXXY= -0.0001 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= 2.306276346622D+02 E-N=-1.003390416172D+03 KE= 2.321956816634D+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 --- -565.5419 -0.0008 -0.0008 -0.0007 21.9496 27.2872 Low frequencies --- 39.7425 194.5205 267.9550 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403679 1.9449255 0.4004782 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 -- -565.5419 194.5205 267.9220 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9745 0.0478 0.3368 IR Inten -- 0.0826 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 3 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 4 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.03 5 1 -0.11 0.03 0.01 0.17 -0.20 0.15 0.14 0.04 -0.04 6 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 7 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 0.14 -0.04 -0.04 8 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.03 9 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 10 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 11 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 12 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.03 13 1 -0.11 0.03 0.01 0.17 -0.20 0.15 -0.14 -0.04 0.04 14 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 15 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 -0.14 0.04 0.04 16 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.03 4 5 6 A A A Frequencies -- 375.6197 387.7265 439.3760 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3003 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 2 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 3 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 4 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 5 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 6 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 7 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 8 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 9 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 10 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 11 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 12 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 13 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 14 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 15 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 16 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 7 8 9 A A A Frequencies -- 486.9948 518.3573 780.3129 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2470 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.03 0.24 0.00 0.02 -0.11 0.00 0.05 2 1 -0.39 0.00 0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 3 6 0.05 -0.06 -0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 4 1 0.00 0.03 0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 5 1 0.20 -0.26 -0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 6 6 0.05 0.06 -0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 7 1 0.20 0.26 -0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 8 1 0.00 -0.03 0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 9 6 -0.10 0.00 -0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 1 -0.39 0.00 0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 11 6 0.05 -0.06 -0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 12 1 0.00 0.03 0.23 0.05 0.01 0.04 -0.27 0.01 0.16 13 1 0.20 -0.26 -0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 14 6 0.05 0.06 -0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 15 1 0.20 0.26 -0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 16 1 0.00 -0.03 0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 10 11 12 A A A Frequencies -- 791.4945 828.5335 882.7137 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3939 0.0000 30.2658 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 2 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 3 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 0.04 -0.02 4 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 -0.40 0.01 0.22 5 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01 6 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 7 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 0.10 -0.12 -0.01 8 1 -0.33 0.03 0.11 0.19 0.12 -0.27 0.40 0.01 -0.22 9 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 10 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 -0.16 0.00 11 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 12 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 -0.40 0.01 0.22 13 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 -0.10 -0.12 0.01 14 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 0.04 0.02 15 1 0.11 0.04 -0.02 0.27 0.21 -0.07 0.10 -0.12 -0.01 16 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 0.40 0.01 -0.22 13 14 15 A A A Frequencies -- 940.5684 988.7871 990.0047 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 2 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 3 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 4 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 5 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 6 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 7 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 8 1 0.20 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 9 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 10 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 11 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 12 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 13 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 14 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 15 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 16 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 16 17 18 A A A Frequencies -- 1002.1474 1036.7439 1053.3961 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 2 1 0.00 -0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 3 6 -0.01 0.01 -0.02 -0.03 0.11 0.01 0.02 -0.07 -0.01 4 1 0.26 0.16 0.07 0.33 0.30 0.12 -0.37 -0.25 -0.05 5 1 -0.24 -0.23 0.03 0.08 -0.04 0.01 -0.19 0.01 0.02 6 6 0.01 0.01 0.02 -0.03 -0.11 0.01 0.02 0.07 -0.01 7 1 0.24 -0.23 -0.03 0.08 0.04 0.01 -0.19 -0.01 0.02 8 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 -0.37 0.25 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 10 1 0.00 0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 -0.01 0.02 -0.03 0.11 0.01 -0.02 0.07 0.01 12 1 -0.26 -0.16 -0.07 0.33 0.30 0.12 0.37 0.25 0.05 13 1 0.24 0.23 -0.03 0.08 -0.04 0.01 0.19 -0.01 -0.02 14 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 -0.02 -0.07 0.01 15 1 -0.24 0.23 0.03 0.08 0.04 0.01 0.19 0.01 -0.02 16 1 0.26 -0.16 0.07 0.33 -0.30 0.12 0.37 -0.25 0.05 19 20 21 A A A Frequencies -- 1056.0499 1127.1713 1127.5235 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 0.41 -0.12 -0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 8 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 0.07 -0.04 0.01 9 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 10 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 11 6 -0.01 0.01 0.02 0.06 0.02 -0.02 -0.03 -0.03 -0.05 12 1 0.20 0.09 0.02 -0.34 -0.08 0.08 -0.07 -0.04 -0.01 13 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 0.43 -0.02 -0.12 14 6 0.01 0.01 -0.02 -0.06 0.02 0.02 -0.03 0.03 -0.05 15 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 0.43 0.02 -0.12 16 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 -0.07 0.04 -0.01 22 23 24 A A A Frequencies -- 1160.8310 1260.0141 1271.6598 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4974 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 0.14 2 1 0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 0.16 3 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 4 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 5 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 6 6 -0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 7 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 8 1 0.18 0.06 -0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 9 6 0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 10 1 0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 11 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 12 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 13 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 14 6 -0.06 0.06 0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 15 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 16 1 0.18 0.06 -0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 25 26 27 A A A Frequencies -- 1297.1172 1301.6504 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 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 8 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 9 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 11 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 12 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 13 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 14 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 15 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 16 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 28 29 30 A A A Frequencies -- 1472.5581 1549.5200 1550.5118 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3069 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 2 1 0.00 0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 3 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 0.01 0.06 0.04 4 1 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 5 1 -0.10 0.27 -0.02 -0.09 0.32 -0.05 0.09 -0.32 0.05 6 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.04 7 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 0.09 0.32 0.05 8 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 9 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 10 1 0.00 -0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 11 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.04 12 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 13 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 -0.09 0.32 -0.05 14 6 0.01 0.00 -0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.04 15 1 -0.10 -0.27 -0.02 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 16 1 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 31 32 33 A A A Frequencies -- 1556.0683 1609.5380 3127.8591 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4864 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 -0.03 -0.02 4 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 -0.11 0.30 -0.16 5 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 0.05 0.02 0.34 6 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 -0.03 0.02 7 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 -0.05 0.02 -0.34 8 1 0.01 0.07 -0.29 0.03 -0.01 0.22 0.11 0.30 0.16 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.03 0.02 12 1 -0.01 0.07 0.29 0.03 0.01 0.22 0.11 -0.30 0.16 13 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 -0.05 -0.02 -0.34 14 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 0.03 -0.02 15 1 0.11 0.33 0.04 0.04 0.31 0.07 0.05 -0.02 0.34 16 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 -0.11 -0.30 -0.16 34 35 36 A A A Frequencies -- 3128.8998 3132.0618 3132.6029 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1110 6.1297 IR Inten -- 25.3029 52.7665 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 2 1 0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 3 6 0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 0.03 0.01 4 1 -0.12 0.31 -0.16 0.11 -0.29 0.15 0.11 -0.29 0.15 5 1 0.05 0.01 0.30 -0.05 -0.02 -0.35 -0.05 -0.01 -0.28 6 6 0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 7 1 0.05 -0.01 0.30 0.05 -0.02 0.35 -0.05 0.01 -0.28 8 1 -0.12 -0.31 -0.16 -0.11 -0.29 -0.15 0.11 0.29 0.15 9 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 10 1 0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 0.28 11 6 0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 12 1 -0.12 0.31 -0.16 0.11 -0.29 0.15 -0.11 0.29 -0.15 13 1 0.05 0.01 0.30 -0.05 -0.02 -0.35 0.05 0.01 0.28 14 6 0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 15 1 0.05 -0.01 0.30 0.05 -0.02 0.35 0.05 -0.01 0.28 16 1 -0.12 -0.31 -0.16 -0.11 -0.29 -0.15 -0.11 -0.29 -0.15 37 38 39 A A A Frequencies -- 3143.6689 3144.9463 3196.3840 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 -0.03 0.01 -0.19 -0.03 0.02 -0.22 -0.05 0.03 -0.34 8 1 0.01 0.03 0.02 0.03 0.07 0.04 -0.12 -0.30 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 0.12 -0.30 0.14 13 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 0.05 0.03 0.34 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 -0.05 0.03 -0.34 16 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 -0.12 -0.30 -0.14 40 41 42 A A A Frequencies -- 3199.7012 3200.5135 3202.7409 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 0.05 -0.03 0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 8 1 0.11 0.30 0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 13 1 -0.05 -0.03 -0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.05 0.03 -0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 16 1 -0.11 -0.30 -0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.74105 443.32673 733.85742 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 1122.69 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.86 1491.64 1515.60 1519.42 1621.75 1622.25 1670.17 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 0.883413D-52 -52.053836 -119.858388 Total V=0 0.193276D+14 13.286179 30.592557 Vib (Bot) 0.234133D-64 -64.630537 -148.817312 Vib (Bot) 1 0.102718D+01 0.011647 0.026818 Vib (Bot) 2 0.722097D+00 -0.141405 -0.325596 Vib (Bot) 3 0.482822D+00 -0.316213 -0.728108 Vib (Bot) 4 0.463787D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393642D+00 -0.404898 -0.932313 Vib (Bot) 6 0.341359D+00 -0.466788 -1.074819 Vib (Bot) 7 0.311864D+00 -0.506035 -1.165189 Vib (V=0) 0.512245D+01 0.709478 1.633633 Vib (V=0) 1 0.164241D+01 0.215482 0.496165 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 5.110904 11.768290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016234 -0.000000130 -0.000034543 2 1 -0.000005142 -0.000000002 0.000007454 3 6 -0.000001815 0.000025089 0.000014094 4 1 -0.000002259 -0.000006017 -0.000001026 5 1 0.000004314 -0.000000369 -0.000007442 6 6 -0.000001587 -0.000024906 0.000014210 7 1 0.000004217 0.000000332 -0.000007516 8 1 -0.000002316 0.000006027 -0.000001057 9 6 -0.000016054 0.000000004 0.000034551 10 1 0.000005159 0.000000045 -0.000007503 11 6 0.000001700 -0.000024973 -0.000014116 12 1 0.000002267 0.000006066 0.000001011 13 1 -0.000004286 0.000000359 0.000007480 14 6 0.000001436 0.000024782 -0.000014110 15 1 -0.000004201 -0.000000315 0.000007473 16 1 0.000002335 -0.000005993 0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034551 RMS 0.000011935 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022334 RMS 0.000005445 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 R12 R3 R11 1 0.56421 -0.56421 -0.11339 0.11339 0.11339 R2 D4 D35 D11 D42 1 -0.11339 0.10870 0.10870 0.10870 0.10870 Angle between quadratic step and forces= 60.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R2 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R4 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R5 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R6 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R7 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R8 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R9 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R10 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R11 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R15 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R16 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 A1 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A2 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A3 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A4 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A8 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A9 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A10 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A11 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A15 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A16 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A17 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A18 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A19 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A20 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A21 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A22 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A23 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A24 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A27 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A28 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A29 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D2 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D3 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D4 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D5 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D6 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D7 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D8 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D9 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D10 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D11 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D12 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D13 0.94285 0.00000 0.00000 0.00002 0.00002 0.94287 D14 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D15 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D16 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D17 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D18 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02925 D19 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D20 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D21 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D22 -0.94285 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 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D26 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D27 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D28 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D29 1.02923 0.00000 0.00000 0.00003 0.00003 1.02925 D30 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D31 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D32 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D33 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D34 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D35 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D36 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D37 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D38 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D39 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D40 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D41 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D42 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000078 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.713277D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9675 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6355 -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) 117.9646 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6341 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4945 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3892 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7501 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9645 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2537 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.7502 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.3893 -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(6,11,9) 103.6341 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3892 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7501 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2537 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9645 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4945 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6341 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.7502 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.3893 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9645 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2537 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.621 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.6148 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 89.7735 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.578 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 41.4283 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -65.1834 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 163.6147 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 22.6211 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -89.7735 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -41.4283 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.578 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 65.1834 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.0211 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -67.3099 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.5253 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5253 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.1944 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -58.9705 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.3099 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 171.3592 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.1943 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.0211 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.5253 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.3099 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 67.3099 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.1943 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -171.3591 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.5253 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 58.9705 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.1943 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -89.7736 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.621 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.6148 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.1833 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5779 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.4283 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 89.7735 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.6147 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.6211 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.1834 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.4284 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.578 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RB3LYP|6-31G(d)|C6H10|OI513|10-Dec -2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.4293475663,-0.0005543509,-0.2711 601707|H,1.8133257988,-0.0007100943,-1.2918634685|C,0.9527445201,1.218 2650471,0.2468871535|H,1.3109377742,2.1447565606,-0.2016171041|H,0.824 9392986,1.2995848423,1.3248880095|C,0.951830651,-1.2190042126,0.246915 5221|H,0.8239660261,-1.300202473,1.3249186172|H,1.3093300443,-2.145774 4092,-0.2015666665|C,-1.4293488987,0.0005234635,0.271172072|H,-1.81332 73572,0.0006790914,1.2918753624|C,-0.952745363,-1.2182962984,-0.246874 6534|H,-1.3109385694,-2.1447877607,0.2016299602|H,-0.8249405749,-1.299 6164942,-1.3248756025|C,-0.9518313102,1.218973219,-0.2469035784|H,-0.8 239664908,1.3001712996,-1.3249065826|H,-1.3093310452,2.1457432898,0.20 15785298||Version=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=1.122 e-009|RMSF=1.194e-005|ZeroPoint=0.1420537|Thermal=0.1479743|Dipole=0.0 000004,0.0000004,0.|DipoleDeriv=-0.6960234,0.0002692,-0.021185,0.00026 62,0.0232163,0.0000084,-0.2921094,0.0001099,0.0736524,0.1324015,-0.000 0445,0.0390606,-0.0000434,0.0124282,-0.0000161,0.1359213,-0.0000524,-0 .117085,0.2140526,0.0463209,-0.0465948,0.1365223,0.0521736,-0.06528,0. 0788136,0.0782464,0.1127056,0.0580721,-0.1227024,0.0110878,-0.0581087, -0.0819793,0.0347757,0.0188465,0.0308012,0.0186354,0.0096724,-0.010109 9,0.0265637,-0.0288516,0.0119982,0.0130262,-0.0195415,-0.04249,-0.1096 252,0.2139158,-0.0464438,-0.0465445,-0.1366417,0.0523098,0.0653165,0.0 787581,-0.0783039,0.1127059,0.0097015,0.0101125,0.0265534,0.0288528,0. 0119697,-0.013049,-0.0195103,0.0425018,-0.1096261,0.0582073,0.1225979, 0.0110587,0.0580041,-0.0821162,-0.0347817,0.0188219,-0.0308129,0.01863 7,-0.6960234,0.0002692,-0.0211851,0.000266,0.0232161,0.0000085,-0.2921 099,0.0001102,0.0736525,0.1324016,-0.0000445,0.0390607,-0.0000434,0.01 24281,-0.0000161,0.1359216,-0.0000525,-0.1170851,0.2140528,0.046321,-0 .0465947,0.1365224,0.0521736,-0.06528,0.0788135,0.0782463,0.1127056,0. 058072,-0.1227024,0.0110878,-0.0581087,-0.0819794,0.0347758,0.0188465, 0.0308013,0.0186354,0.0096724,-0.01011,0.0265637,-0.0288516,0.0119981, 0.0130261,-0.0195415,-0.0424901,-0.1096253,0.2139164,-0.0464438,-0.046 5444,-0.1366417,0.05231,0.0653164,0.0787581,-0.0783043,0.112706,0.0097 013,0.0101125,0.0265534,0.0288528,0.0119697,-0.013049,-0.0195103,0.042 5019,-0.1096261,0.0582072,0.1225981,0.0110587,0.0580041,-0.0821164,-0. 0347817,0.0188219,-0.0308129,0.0186369|Polar=72.7697346,0.0011012,75.8 993072,-6.166886,0.0020451,53.3251189|PG=C01 [X(C6H10)]|NImag=1||0.276 90682,0.00013870,0.65366825,-0.20519247,0.00007612,0.57234068,-0.06780 386,0.00000485,0.09072418,0.06562534,0.00000497,-0.05763856,-0.0000367 0,-0.00000332,0.06017827,0.10168915,-0.00004082,-0.29041194,-0.1102952 9,0.00004420,0.30659544,-0.07302321,0.01667389,0.04742199,-0.00072988, 0.00829072,0.00332669,0.11694613,0.07420304,-0.27554250,-0.09295276,-0 .00035263,0.00153796,0.00113937,0.04039412,0.67223308,0.05260376,-0.08 545941,-0.14228059,0.01027201,-0.02913289,-0.00992388,-0.13849061,0.01 968580,0.60578787,0.00647791,0.01676895,-0.00654627,-0.00331557,-0.000 61561,-0.00189168,-0.06228369,-0.08721035,0.04635644,0.06890680,-0.012 65891,-0.01882372,0.01395621,0.00041305,0.00127302,-0.00005326,-0.0758 2000,-0.25284402,0.09708183,0.08314959,0.27001499,-0.00605006,-0.00874 889,0.00632423,-0.00183350,0.00028133,0.00048540,0.04692750,0.09682791 ,-0.10407091,-0.04666780,-0.10594484,0.10399779,-0.00389391,0.01021904 ,0.01592638,0.00450269,0.00321650,0.00307102,-0.02741729,-0.00617928,0 .03420562,-0.00099225,0.00155474,0.01049313,0.04680117,0.00366208,0.00 172479,-0.02859142,0.00086173,-0.00422830,-0.00223232,0.00213762,-0.05 784760,-0.01466231,-0.00215846,0.00389039,0.02632989,-0.00313721,0.055 22586,0.00136116,0.00224895,-0.00902758,0.00124283,-0.00169357,0.00107 187,0.04360574,-0.01825415,-0.32848548,0.00101390,-0.00180154,-0.00989 025,-0.04257937,0.01992221,0.34660730,-0.07309145,-0.01682443,0.047491 98,-0.00073581,-0.00828892,0.00332602,0.05173563,-0.02084878,-0.008856 56,0.00019804,0.00341800,0.00052975,-0.00747435,0.00073891,-0.00169048 ,0.11688604,-0.07435341,-0.27546968,0.09292008,0.00035458,0.00154457,- 0.00114213,0.02077030,-0.05260914,0.00596412,0.00089376,-0.00384696,-0 .00277303,-0.00411715,0.00132812,0.00005341,-0.03998140,0.67229190,0.0 5266945,0.08542286,-0.14228468,0.01029385,0.02912490,-0.00992452,-0.00 886153,-0.00595593,0.01243119,0.00337237,-0.00351949,0.00055029,-0.000 61773,-0.00060733,0.00080438,-0.13850384,-0.01958330,0.60578845,-0.003 90430,-0.01021446,0.01594806,0.00449962,-0.00322297,0.00307277,-0.0074 7181,0.00412374,-0.00061738,-0.00006887,-0.00002365,0.00007707,0.00143 910,0.00000570,-0.00068511,-0.02741422,0.00615734,0.03421599,0.0468057 7,-0.00365782,0.00173579,0.02857924,-0.00086825,-0.00422514,0.00223014 ,-0.00073235,0.00132559,0.00060779,-0.00030580,0.00018862,-0.00058023, -0.00000709,-0.00039161,-0.00076351,-0.00215935,-0.05784982,0.01463020 ,0.00314248,0.05522023,0.00135956,-0.00225020,-0.00902823,0.00124411,0 .00169277,0.00107177,-0.00169049,-0.00005216,0.00080437,0.00056837,0.0 0001556,0.00045298,-0.00068455,0.00076404,0.00010005,0.04361904,0.0182 1498,-0.32848611,-0.04259396,-0.01988336,0.34660810,0.00647482,-0.0167 8807,-0.00655634,-0.00331542,0.00061901,-0.00189165,0.00019480,-0.0008 9672,0.00337503,0.00037574,-0.00057106,0.00028545,-0.00006863,0.000306 01,0.00056835,-0.06216170,0.08706866,0.04628164,-0.00099178,0.00216212 ,0.00101519,0.06878234,0.01263981,-0.01882074,-0.01395070,-0.00040966, 0.00127286,0.00005466,-0.00342101,-0.00384358,0.00351706,0.00056979,-0 .00132123,-0.00074157,0.00002385,0.00018839,-0.00001598,0.07567828,-0. 25297057,-0.09711297,-0.00155083,0.00388934,0.00180045,-0.08299996,0.2 7014440,-0.00604380,0.00875400,0.00632434,-0.00183370,-0.00027998,0.00 048540,0.00053190,0.00277274,0.00055014,0.00028600,0.00074141,0.000735 17,0.00007750,0.00058018,0.00045297,0.04685312,-0.09685945,-0.10406627 ,0.01047344,-0.02633806,-0.00988967,-0.04658644,0.10597580,0.10399273, -0.01453627,-0.00001823,-0.00025212,0.00072830,-0.00000046,-0.00017506 ,-0.02702388,-0.00116221,0.00387578,-0.00136374,-0.00040252,-0.0006369 6,0.00119350,-0.00156559,0.00077857,-0.02696455,0.00120203,0.00387462, 0.00118893,0.00156503,0.00077674,-0.00136508,0.00040346,-0.00063834,0. 27690690,-0.00001822,-0.06314053,0.00000089,-0.00000045,-0.00048684,0. 00000008,-0.07799338,0.02608940,0.00152381,0.00217847,-0.00009027,0.00 181797,0.00769622,0.00042444,0.00239355,0.07803327,0.02603013,-0.00152 733,-0.00769685,0.00042902,-0.00239410,-0.00217756,-0.00008897,-0.0018 1750,0.00013881,0.65366761,-0.00025212,0.00000091,0.00575074,0.0006454 2,-0.00000023,0.00042316,0.00493740,-0.00671280,0.00055975,-0.00198145 ,-0.00039305,-0.00068089,-0.00276388,-0.00172561,0.00105610,0.00494058 ,0.00670849,0.00055963,-0.00276238,0.00172769,0.00105612,-0.00198110,0 .00039452,-0.00068085,-0.20519240,0.00007594,0.57234032,0.00072830,-0. 00000045,0.00064542,-0.00043968,0.00000014,-0.00020155,0.00047052,0.00 001986,0.00041910,0.00001517,0.00001747,-0.00002995,0.00000646,0.00021 533,-0.00051840,0.00047065,-0.00001999,0.00041909,0.00000646,-0.000215 28,-0.00051829,0.00001501,-0.00001746,-0.00002989,-0.06780388,0.000004 85,0.09072416,0.06562539,-0.00000046,-0.00048684,-0.00000023,0.0000001 4,-0.00004820,0.00000008,-0.00020954,0.00028924,0.00000390,0.00019787, 0.00002871,-0.00007737,-0.00022372,0.00009222,-0.00014357,0.00020939,0 .00028910,-0.00000423,0.00022379,0.00009222,0.00014396,-0.00019786,0.0 0002887,0.00007740,0.00000497,-0.05763857,-0.00003667,-0.00000332,0.06 017829,-0.00017506,0.00000008,0.00042316,-0.00020155,0.00000008,-0.000 01700,-0.00047664,0.00010996,-0.00030053,0.00005447,-0.00000525,0.0002 1809,0.00040707,0.00017862,0.00015459,-0.00047672,-0.00010962,-0.00030 053,0.00040693,-0.00017892,0.00015459,0.00005448,0.00000521,0.00021809 ,0.10168916,-0.00004080,-0.29041177,-0.11029529,0.00004420,0.30659527, -0.02702387,-0.07799340,0.00493739,0.00047051,-0.00020954,-0.00047664, -0.04814938,0.02664862,0.00421283,0.00197848,0.00041523,0.00185469,0.0 0458012,0.00004869,0.00159325,0.09775206,0.04195439,0.00486916,-0.0163 4296,0.00176649,-0.00402838,-0.01121567,-0.00092377,-0.00573353,-0.073 02326,0.01667382,0.04742193,-0.00072988,0.00829073,0.00332669,0.116946 19,-0.00116222,0.02608939,-0.00671279,0.00001986,0.00028924,0.00010996 ,0.02664861,-0.01617501,-0.00030020,-0.00145792,0.00060889,-0.00092871 ,-0.00310911,0.00018813,-0.00100409,-0.04206007,-0.04346812,-0.0011820 4,0.00595512,-0.00065564,0.00163066,0.01193260,0.00071331,0.00517641,0 .07420294,-0.27554211,-0.09295248,-0.00035263,0.00153794,0.00113937,0. 04039412,0.67223253,0.00387578,0.00152381,0.00055975,0.00041910,0.0000 0390,-0.00030053,0.00421283,-0.00030020,-0.00017030,0.00022448,0.00004 925,0.00005591,0.00012477,0.00003805,0.00027282,0.00487106,0.00117864, -0.03328293,-0.01734033,0.00015930,-0.00356768,0.00476399,-0.00025474, 0.00162026,0.05260366,-0.08545909,-0.14228042,0.01027203,-0.02913290,- 0.00992388,-0.13849037,0.01968559,0.60578760,-0.00136375,0.00217847,-0 .00198145,0.00001517,0.00019787,0.00005447,0.00197847,-0.00145792,0.00 022448,-0.00027601,0.00004167,-0.00006223,-0.00030828,0.00003369,-0.00 011348,-0.01122394,-0.01192354,0.00476446,0.00127969,-0.00039838,-0.00 002692,0.00060054,0.00023627,0.00064935,0.00647792,0.01676894,-0.00654 628,-0.00331557,-0.00061561,-0.00189168,-0.06228369,-0.08721027,0.0463 5644,0.06890678,-0.00040253,-0.00009027,-0.00039305,0.00001747,0.00002 871,-0.00000525,0.00041523,0.00060889,0.00004925,0.00004167,-0.0000075 4,-0.00000722,-0.00002968,-0.00004569,0.00003432,0.00093257,0.00072143 ,0.00025119,-0.00019999,-0.00000584,-0.00037448,-0.00023651,0.00025921 ,-0.00003064,-0.01265891,-0.01882371,0.01395621,0.00041305,0.00127302, -0.00005326,-0.07581991,-0.25284384,0.09708183,0.08314950,0.27001479,- 0.00063696,0.00181797,-0.00068088,-0.00002995,-0.00007737,0.00021809,0 .00185469,-0.00092871,0.00005591,-0.00006223,-0.00000722,-0.00004437,- 0.00024799,-0.00000641,-0.00010784,-0.00573744,-0.00517209,0.00162038, 0.00044898,-0.00030686,0.00031185,0.00064937,0.00003015,0.00004217,-0. 00605005,-0.00874888,0.00632422,-0.00183350,0.00028133,0.00048540,0.04 692748,0.09682790,-0.10407095,-0.04666780,-0.10594484,0.10399785,0.001 19350,0.00769622,-0.00276388,0.00000646,-0.00022372,0.00040707,0.00458 013,-0.00310911,0.00012477,-0.00030828,-0.00002968,-0.00024799,-0.0005 7979,0.00002223,-0.00011510,-0.01634877,-0.00594379,-0.01734032,-0.002 71992,-0.00018459,-0.00040576,0.00128014,0.00019904,0.00044921,-0.0038 9391,0.01021905,0.01592639,0.00450268,0.00321650,0.00307103,-0.0274172 7,-0.00617929,0.03420548,-0.00099224,0.00155475,0.01049313,0.04680116, -0.00156559,0.00042444,-0.00172561,0.00021533,0.00009222,0.00017862,0. 00004869,0.00018813,0.00003805,0.00003369,-0.00004569,-0.00000641,0.00 002223,0.00001709,0.00006456,-0.00175482,-0.00064990,-0.00014637,0.000 18668,0.00008994,-0.00021231,0.00039741,-0.00000627,0.00030653,0.00366 208,0.00172478,-0.02859142,0.00086174,-0.00422830,-0.00223232,0.002137 63,-0.05784761,-0.01466240,-0.00215845,0.00389039,0.02632988,-0.003137 22,0.05522588,0.00077857,0.00239355,0.00105610,-0.00051840,-0.00014357 ,0.00015459,0.00159325,-0.00100409,0.00027282,-0.00011348,0.00003432,- 0.00010784,-0.00011510,0.00006456,-0.00004335,-0.00402959,-0.00162772, -0.00356766,-0.00040560,0.00021262,0.00029024,-0.00002665,0.00037451,0 .00031184,0.00136116,0.00224894,-0.00902758,0.00124282,-0.00169357,0.0 0107187,0.04360561,-0.01825423,-0.32848534,0.00101390,-0.00180155,-0.0 0989026,-0.04257924,0.01992231,0.34660716,-0.02696458,0.07803332,0.004 94061,0.00047066,0.00020939,-0.00047672,0.09775209,-0.04206010,0.00487 106,-0.01122395,0.00093257,-0.00573744,-0.01634877,-0.00175481,-0.0040 2960,-0.04818931,-0.02662451,0.00421369,0.00458241,-0.00005194,0.00159 399,0.00197926,-0.00041621,0.00185540,-0.07309150,-0.01682443,0.047491 99,-0.00073583,-0.00828893,0.00332601,0.05173563,-0.02084877,-0.008856 56,0.00019804,0.00341801,0.00052975,-0.00747435,0.00073890,-0.00169048 ,0.11688619,0.00120204,0.02603012,0.00670851,-0.00001999,0.00028910,-0 .00010961,0.04195439,-0.04346812,0.00117864,-0.01192355,0.00072143,-0. 00517209,-0.00594378,-0.00064989,-0.00162772,-0.02662450,-0.01613506,0 .00029742,0.00310582,0.00018586,0.00100290,0.00145690,0.00060813,0.000 92731,-0.07435340,-0.27546942,0.09291996,0.00035459,0.00154457,-0.0011 4214,0.02077027,-0.05260911,0.00596412,0.00089376,-0.00384696,-0.00277 303,-0.00411715,0.00132811,0.00005340,-0.03998149,0.67229158,0.0038746 2,-0.00152731,0.00055963,0.00041909,-0.00000423,-0.00030053,0.00486920 ,-0.00118205,-0.03328293,0.00476446,0.00025119,0.00162038,-0.01734033, -0.00014636,-0.00356767,0.00421368,0.00029741,-0.00017031,0.00012467,- 0.00003814,0.00027280,0.00022441,-0.00004943,0.00005589,0.05266947,0.0 8542274,-0.14228465,0.01029385,0.02912490,-0.00992451,-0.00886152,-0.0 0595592,0.01243118,0.00337237,-0.00351948,0.00055029,-0.00061773,-0.00 060733,0.00080438,-0.13850399,-0.01958318,0.60578858,0.00118892,-0.007 69686,-0.00276239,0.00000646,0.00022379,0.00040693,-0.01634297,0.00595 513,-0.01734034,0.00127970,-0.00019999,0.00044898,-0.00271992,0.000186 68,-0.00040560,0.00458241,0.00310582,0.00012467,-0.00057982,-0.0000217 8,-0.00011515,-0.00030828,0.00002988,-0.00024799,-0.00390431,-0.010214 46,0.01594807,0.00449962,-0.00322298,0.00307278,-0.00747181,0.00412374 ,-0.00061738,-0.00006887,-0.00002365,0.00007707,0.00143910,0.00000570, -0.00068511,-0.02741422,0.00615734,0.03421607,0.04680579,0.00156503,0. 00042902,0.00172769,-0.00021528,0.00009222,-0.00017892,0.00176649,-0.0 0065564,0.00015930,-0.00039838,-0.00000584,-0.00030686,-0.00018459,0.0 0008994,0.00021262,-0.00005194,0.00018586,-0.00003814,-0.00002178,0.00 001712,-0.00006448,-0.00003350,-0.00004569,0.00000659,-0.00365783,0.00 173580,0.02857925,-0.00086825,-0.00422514,0.00223014,-0.00073235,0.001 32559,0.00060778,-0.00030580,0.00018862,-0.00058023,-0.00000709,-0.000 39161,-0.00076351,-0.00215935,-0.05784980,0.01463017,0.00314247,0.0552 2021,0.00077674,-0.00239411,0.00105612,-0.00051829,0.00014397,0.000154 59,-0.00402838,0.00163066,-0.00356769,-0.00002692,-0.00037448,0.000311 85,-0.00040576,-0.00021231,0.00029024,0.00159400,0.00100290,0.00027280 ,-0.00011515,-0.00006448,-0.00004334,-0.00011350,-0.00003424,-0.000107 84,0.00135956,-0.00225021,-0.00902823,0.00124411,0.00169276,0.00107177 ,-0.00169050,-0.00005216,0.00080437,0.00056837,0.00001556,0.00045298,- 0.00068454,0.00076404,0.00010005,0.04361913,0.01821496,-0.32848627,-0. 04259405,-0.01988333,0.34660825,-0.00136508,-0.00217755,-0.00198111,0. 00001501,-0.00019786,0.00005448,-0.01121566,0.01193260,0.00476399,0.00 060054,-0.00023651,0.00064938,0.00128014,0.00039741,-0.00002665,0.0019 7925,0.00145690,0.00022441,-0.00030828,-0.00003350,-0.00011350,-0.0002 7608,-0.00004147,-0.00006223,0.00647483,-0.01678808,-0.00655633,-0.003 31542,0.00061901,-0.00189166,0.00019480,-0.00089672,0.00337503,0.00037 574,-0.00057106,0.00028545,-0.00006863,0.00030601,0.00056835,-0.062161 77,0.08706876,0.04628168,-0.00099179,0.00216213,0.00101519,0.06878240, 0.00040346,-0.00008897,0.00039452,-0.00001746,0.00002887,0.00000521,-0 .00092377,0.00071331,-0.00025474,0.00023627,0.00025921,0.00003015,0.00 019904,-0.00000627,0.00037451,-0.00041621,0.00060813,-0.00004943,0.000 02988,-0.00004569,-0.00003424,-0.00004147,-0.00000748,0.00000727,0.012 63983,-0.01882076,-0.01395071,-0.00040966,0.00127286,0.00005466,-0.003 42102,-0.00384358,0.00351706,0.00056979,-0.00132123,-0.00074157,0.0000 2384,0.00018839,-0.00001598,0.07567835,-0.25297056,-0.09711296,-0.0015 5084,0.00388935,0.00180046,-0.08300004,0.27014441,-0.00063833,-0.00181 751,-0.00068085,-0.00002989,0.00007740,0.00021809,-0.00573354,0.005176 42,0.00162026,0.00064935,-0.00003064,0.00004217,0.00044921,0.00030653, 0.00031184,0.00185540,0.00092731,0.00005589,-0.00024799,0.00000659,-0. 00010784,-0.00006223,0.00000727,-0.00004437,-0.00604379,0.00875401,0.0 0632434,-0.00183371,-0.00027998,0.00048540,0.00053190,0.00277274,0.000 55015,0.00028600,0.00074141,0.00073517,0.00007750,0.00058018,0.0004529 7,0.04685316,-0.09685944,-0.10406626,0.01047345,-0.02633807,-0.0098896 7,-0.04658648,0.10597578,0.10399272||-0.00001623,0.00000013,0.00003454 ,0.00000514,0.,-0.00000745,0.00000181,-0.00002509,-0.00001409,0.000002 26,0.00000602,0.00000103,-0.00000431,0.00000037,0.00000744,0.00000159, 0.00002491,-0.00001421,-0.00000422,-0.00000033,0.00000752,0.00000232,- 0.00000603,0.00000106,0.00001605,0.,-0.00003455,-0.00000516,-0.0000000 4,0.00000750,-0.00000170,0.00002497,0.00001412,-0.00000227,-0.00000607 ,-0.00000101,0.00000429,-0.00000036,-0.00000748,-0.00000144,-0.0000247 8,0.00001411,0.00000420,0.00000031,-0.00000747,-0.00000234,0.00000599, -0.00000104|||@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 18:05:13 2015.