Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6020. 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. 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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 13-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine, ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- chair_Ci_HFopt -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.33733 -0.25726 -1.36909 H 0.51356 -1.16315 -1.92163 C -0.95558 0.2487 -1.34836 H -1.75659 -0.24301 -1.86439 H -1.19057 1.1497 -0.81319 C 1.4177 0.32929 -0.72344 H 1.30128 1.23432 -0.15705 H 2.39827 -0.10192 -0.77034 C -0.33733 0.25726 1.36909 H -0.51356 1.16315 1.92163 C 0.95558 -0.2487 1.34836 H 1.75659 0.24301 1.86439 H 1.19057 -1.1497 0.81319 C -1.4177 -0.32929 0.72344 H -1.30128 -1.23432 0.15705 H -2.39827 0.10192 0.77034 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H7 Dist= 4.05D+00. Add virtual bond connecting atoms H12 and H7 Dist= 4.34D+00. Add virtual bond connecting atoms H13 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms H13 and H8 Dist= 4.25D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R8 R(6,11) 2.2 calculate D2E/DX2 analytically ! ! R9 R(6,13) 2.1448 calculate D2E/DX2 analytically ! ! R10 R(7,11) 2.1413 calculate D2E/DX2 analytically ! ! R11 R(7,12) 2.297 calculate D2E/DX2 analytically ! ! R12 R(8,13) 2.2503 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8482 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3053 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.42 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.122 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.4581 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 121.1209 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 121.4215 calculate D2E/DX2 analytically ! ! A9 A(1,6,11) 99.4085 calculate D2E/DX2 analytically ! ! A10 A(1,6,13) 87.676 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 117.4576 calculate D2E/DX2 analytically ! ! A12 A(7,6,13) 101.0562 calculate D2E/DX2 analytically ! ! A13 A(8,6,11) 97.3328 calculate D2E/DX2 analytically ! ! A14 A(6,7,12) 94.5283 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 117.8465 calculate D2E/DX2 analytically ! ! A16 A(10,9,14) 117.8482 calculate D2E/DX2 analytically ! ! A17 A(11,9,14) 124.3053 calculate D2E/DX2 analytically ! ! A18 A(6,11,9) 96.5408 calculate D2E/DX2 analytically ! ! A19 A(6,11,12) 100.1264 calculate D2E/DX2 analytically ! ! A20 A(7,11,9) 84.7473 calculate D2E/DX2 analytically ! ! A21 A(7,11,13) 101.267 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 121.42 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 121.122 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 117.4581 calculate D2E/DX2 analytically ! ! A25 A(8,13,11) 94.4424 calculate D2E/DX2 analytically ! ! A26 A(9,14,15) 121.1209 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 121.4215 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 117.4576 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,11) -104.6453 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -78.4809 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,11) 75.3547 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,13) 101.5191 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,12) 113.5013 calculate D2E/DX2 analytically ! ! D14 D(8,6,7,12) -66.4987 calculate D2E/DX2 analytically ! ! D15 D(13,6,7,12) 19.5041 calculate D2E/DX2 analytically ! ! D16 D(1,6,11,9) -53.5565 calculate D2E/DX2 analytically ! ! D17 D(1,6,11,12) -177.1643 calculate D2E/DX2 analytically ! ! D18 D(8,6,11,9) -177.2066 calculate D2E/DX2 analytically ! ! D19 D(8,6,11,12) 59.1857 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,6) -106.1064 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,7) -79.9977 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D24 D(14,9,11,6) 73.8936 calculate D2E/DX2 analytically ! ! D25 D(14,9,11,7) 100.0023 calculate D2E/DX2 analytically ! ! D26 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D27 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D30 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D31 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D32 D(7,11,13,8) 19.9724 calculate D2E/DX2 analytically ! ! D33 D(9,11,13,8) 110.6164 calculate D2E/DX2 analytically ! ! D34 D(12,11,13,8) -69.3836 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 91 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337332 -0.257261 -1.369088 2 1 0 0.513565 -1.163151 -1.921632 3 6 0 -0.955584 0.248705 -1.348361 4 1 0 -1.756589 -0.243013 -1.864390 5 1 0 -1.190565 1.149704 -0.813189 6 6 0 1.417698 0.329286 -0.723444 7 1 0 1.301283 1.234320 -0.157045 8 1 0 2.398273 -0.101918 -0.770343 9 6 0 -0.337332 0.257261 1.369088 10 1 0 -0.513565 1.163151 1.921632 11 6 0 0.955584 -0.248705 1.348361 12 1 0 1.756589 0.243013 1.864390 13 1 0 1.190565 -1.149704 0.813189 14 6 0 -1.417698 -0.329286 0.723444 15 1 0 -1.301283 -1.234320 0.157045 16 1 0 -2.398273 0.101918 0.770343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.116689 0.000000 4 H 2.151751 2.450210 1.072232 0.000000 5 H 2.150127 3.079286 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735723 7 H 2.150131 3.079308 2.735712 3.801069 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.866621 3.683807 2.786905 3.566503 2.507348 10 H 3.683807 4.608400 3.424099 4.225680 2.817402 11 C 2.786905 3.424099 3.342498 4.204484 3.351687 12 H 3.566503 4.225680 4.204484 5.146109 4.083777 13 H 2.507348 2.817402 3.351687 4.083777 3.688112 14 C 2.732034 3.379576 2.200000 2.611354 2.144817 15 H 2.443110 2.760369 2.141289 2.296996 2.576274 16 H 3.491377 4.162443 2.567452 2.733597 2.250330 6 7 8 9 10 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.072224 1.834409 0.000000 9 C 2.732034 2.443110 3.491377 0.000000 10 H 3.379576 2.760369 4.162443 1.075639 0.000000 11 C 2.200000 2.141289 2.567452 1.388547 2.116689 12 H 2.611354 2.296996 2.733597 2.151751 2.450210 13 H 2.144817 2.576274 2.250330 2.150127 3.079286 14 C 3.250642 3.257758 4.104233 1.388555 2.116715 15 H 3.257758 3.600860 3.978580 2.150131 3.079308 16 H 4.104233 3.978580 5.042035 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735723 0.000000 15 H 2.735712 3.801069 2.578176 1.073986 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834409 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337332 -0.257261 -1.369088 2 1 0 0.513565 -1.163151 -1.921632 3 6 0 -0.955584 0.248705 -1.348361 4 1 0 -1.756589 -0.243013 -1.864390 5 1 0 -1.190565 1.149704 -0.813189 6 6 0 1.417698 0.329286 -0.723444 7 1 0 1.301283 1.234320 -0.157045 8 1 0 2.398273 -0.101918 -0.770343 9 6 0 -0.337332 0.257261 1.369088 10 1 0 -0.513565 1.163151 1.921632 11 6 0 0.955584 -0.248705 1.348361 12 1 0 1.756589 0.243013 1.864390 13 1 0 1.190565 -1.149704 0.813189 14 6 0 -1.417698 -0.329286 0.723444 15 1 0 -1.301283 -1.234320 0.157045 16 1 0 -2.398273 0.101918 0.770343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5341761 3.8097608 2.3412939 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2443690850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.18D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.564750798 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 7.63D-02 1.38D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 6.02D-03 3.68D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 1.01D-04 2.36D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 9.09D-07 2.42D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 9.76D-09 2.04D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 8.03D-11 1.67D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 5.33D-13 1.27D-07. 2 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.54D-15 9.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.16D-16 Solved reduced A of dimension 169 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17265 -11.17241 -11.16970 -11.16961 -11.16029 Alpha occ. eigenvalues -- -11.16018 -1.09743 -1.03389 -0.95673 -0.87384 Alpha occ. eigenvalues -- -0.77318 -0.74542 -0.66074 -0.64306 -0.61377 Alpha occ. eigenvalues -- -0.58699 -0.54264 -0.52392 -0.51571 -0.50266 Alpha occ. eigenvalues -- -0.45445 -0.31528 -0.26808 Alpha virt. eigenvalues -- 0.12807 0.17288 0.27381 0.28401 0.29728 Alpha virt. eigenvalues -- 0.29891 0.32257 0.36143 0.36852 0.37445 Alpha virt. eigenvalues -- 0.38704 0.39176 0.41121 0.53280 0.54874 Alpha virt. eigenvalues -- 0.58508 0.58762 0.85928 0.90893 0.92100 Alpha virt. eigenvalues -- 0.92961 0.99782 1.00479 1.03069 1.06330 Alpha virt. eigenvalues -- 1.06501 1.06886 1.13322 1.17267 1.19468 Alpha virt. eigenvalues -- 1.21313 1.28341 1.30289 1.32710 1.33993 Alpha virt. eigenvalues -- 1.36950 1.37620 1.40704 1.41964 1.43013 Alpha virt. eigenvalues -- 1.48502 1.55602 1.65144 1.65569 1.72579 Alpha virt. eigenvalues -- 1.72860 1.84418 2.00034 2.21694 2.23692 Alpha virt. eigenvalues -- 2.52408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.302491 0.404667 0.437804 -0.046960 -0.048978 0.439788 2 H 0.404667 0.451701 -0.038912 -0.001256 0.001764 -0.038580 3 C 0.437804 -0.038912 5.376191 0.392126 0.402833 -0.091946 4 H -0.046960 -0.001256 0.392126 0.457264 -0.020074 0.002298 5 H -0.048978 0.001764 0.402833 -0.020074 0.442297 0.001719 6 C 0.439788 -0.038580 -0.091946 0.002298 0.001719 5.382563 7 H -0.049318 0.001770 0.001698 0.000000 0.001263 0.404176 8 H -0.046922 -0.001269 0.002313 -0.000043 -0.000002 0.392535 9 C -0.033381 0.000047 -0.035629 0.000960 -0.009376 -0.042174 10 H 0.000047 0.000001 0.000186 -0.000007 0.000388 0.000226 11 C -0.035629 0.000186 -0.010932 0.000051 0.000367 0.037041 12 H 0.000960 -0.000007 0.000051 0.000000 -0.000001 -0.004221 13 H -0.009376 0.000388 0.000367 -0.000001 0.000041 -0.020746 14 C -0.042174 0.000226 0.037041 -0.004221 -0.020746 -0.014238 15 H -0.011443 0.000391 -0.021876 -0.001121 0.001074 0.000493 16 H 0.001102 -0.000009 -0.005189 -0.000088 -0.001431 0.000100 7 8 9 10 11 12 1 C -0.049318 -0.046922 -0.033381 0.000047 -0.035629 0.000960 2 H 0.001770 -0.001269 0.000047 0.000001 0.000186 -0.000007 3 C 0.001698 0.002313 -0.035629 0.000186 -0.010932 0.000051 4 H 0.000000 -0.000043 0.000960 -0.000007 0.000051 0.000000 5 H 0.001263 -0.000002 -0.009376 0.000388 0.000367 -0.000001 6 C 0.404176 0.392535 -0.042174 0.000226 0.037041 -0.004221 7 H 0.444592 -0.020060 -0.011443 0.000391 -0.021876 -0.001121 8 H -0.020060 0.458260 0.001102 -0.000009 -0.005189 -0.000088 9 C -0.011443 0.001102 5.302491 0.404667 0.437804 -0.046960 10 H 0.000391 -0.000009 0.404667 0.451701 -0.038912 -0.001256 11 C -0.021876 -0.005189 0.437804 -0.038912 5.376191 0.392126 12 H -0.001121 -0.000088 -0.046960 -0.001256 0.392126 0.457264 13 H 0.001074 -0.001431 -0.048978 0.001764 0.402833 -0.020074 14 C 0.000493 0.000100 0.439788 -0.038580 -0.091946 0.002298 15 H 0.000058 -0.000003 -0.049318 0.001770 0.001698 0.000000 16 H -0.000003 0.000000 -0.046922 -0.001269 0.002313 -0.000043 13 14 15 16 1 C -0.009376 -0.042174 -0.011443 0.001102 2 H 0.000388 0.000226 0.000391 -0.000009 3 C 0.000367 0.037041 -0.021876 -0.005189 4 H -0.000001 -0.004221 -0.001121 -0.000088 5 H 0.000041 -0.020746 0.001074 -0.001431 6 C -0.020746 -0.014238 0.000493 0.000100 7 H 0.001074 0.000493 0.000058 -0.000003 8 H -0.001431 0.000100 -0.000003 0.000000 9 C -0.048978 0.439788 -0.049318 -0.046922 10 H 0.001764 -0.038580 0.001770 -0.001269 11 C 0.402833 -0.091946 0.001698 0.002313 12 H -0.020074 0.002298 0.000000 -0.000043 13 H 0.442297 0.001719 0.001263 -0.000002 14 C 0.001719 5.382563 0.404176 0.392535 15 H 0.001263 0.404176 0.444592 -0.020060 16 H -0.000002 0.392535 -0.020060 0.458260 Mulliken charges: 1 1 C -0.262676 2 H 0.218891 3 C -0.446127 4 H 0.221071 5 H 0.248861 6 C -0.449033 7 H 0.248306 8 H 0.220707 9 C -0.262676 10 H 0.218891 11 C -0.446127 12 H 0.221071 13 H 0.248861 14 C -0.449033 15 H 0.248306 16 H 0.220707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043785 3 C 0.023806 6 C 0.019980 9 C -0.043785 11 C 0.023806 14 C 0.019980 APT charges: 1 1 C -0.533741 2 H 0.508873 3 C -0.834325 4 H 0.545068 5 H 0.309144 6 C -0.834903 7 H 0.307638 8 H 0.532247 9 C -0.533741 10 H 0.508873 11 C -0.834325 12 H 0.545068 13 H 0.309144 14 C -0.834903 15 H 0.307638 16 H 0.532247 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024869 3 C 0.019887 6 C 0.004982 9 C -0.024869 11 C 0.019887 14 C 0.004982 Electronic spatial extent (au): = 586.9695 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= -35.6344 YY= -38.6669 ZZ= -44.0671 XY= -1.2079 XZ= 2.3626 YZ= 4.8587 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8217 YY= 0.7892 ZZ= -4.6110 XY= -1.2079 XZ= 2.3626 YZ= 4.8587 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= -312.5176 YYYY= -87.3722 ZZZZ= -416.6853 XXXY= -9.6704 XXXZ= 7.5184 YYYX= -6.1201 YYYZ= 8.0503 ZZZX= 11.7633 ZZZY= 22.4727 XXYY= -71.6809 XXZZ= -119.3308 YYZZ= -80.6696 XXYZ= 8.4808 YYXZ= 1.3223 ZZXY= -2.2435 N-N= 2.292443690850D+02 E-N=-9.965618715550D+02 KE= 2.311688672923D+02 Symmetry AG KE= 1.142581870556D+02 Symmetry AU KE= 1.169106802368D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.817 -0.072 41.782 2.332 3.620 75.728 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008403526 0.026774270 -0.029462928 2 1 -0.000335317 -0.001517023 0.001259189 3 6 0.011466108 -0.001370692 0.029164917 4 1 0.000820884 0.001852995 -0.002686344 5 1 0.005199472 0.010587580 -0.028076643 6 6 -0.019732724 -0.002636640 0.019038064 7 1 0.008923421 0.010647450 -0.028042544 8 1 0.000868986 0.003113270 -0.004736045 9 6 -0.008403526 -0.026774270 0.029462928 10 1 0.000335317 0.001517023 -0.001259189 11 6 -0.011466108 0.001370692 -0.029164917 12 1 -0.000820884 -0.001852995 0.002686344 13 1 -0.005199472 -0.010587580 0.028076643 14 6 0.019732724 0.002636640 -0.019038064 15 1 -0.008923421 -0.010647450 0.028042544 16 1 -0.000868986 -0.003113270 0.004736045 ------------------------------------------------------------------- Cartesian Forces: Max 0.029462928 RMS 0.014934967 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036684159 RMS 0.014823607 Search for a saddle point. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.19463 -0.00321 0.00677 0.00959 0.01249 Eigenvalues --- 0.01506 0.01672 0.01715 0.02089 0.02709 Eigenvalues --- 0.03889 0.04198 0.04856 0.06252 0.07133 Eigenvalues --- 0.07448 0.09240 0.11561 0.12281 0.12316 Eigenvalues --- 0.13506 0.13930 0.14618 0.16080 0.16352 Eigenvalues --- 0.18081 0.25791 0.32931 0.34385 0.35162 Eigenvalues --- 0.36809 0.38368 0.39309 0.39373 0.39918 Eigenvalues --- 0.40033 0.40366 0.40508 0.48691 0.54411 Eigenvalues --- 0.65211 0.96455 Eigenvectors required to have negative eigenvalues: R15 D16 R2 R3 D4 1 0.24483 0.23843 0.23550 -0.23006 0.21884 R14 D30 D13 A3 D33 1 -0.21838 0.20614 -0.20545 -0.19506 -0.18866 RFO step: Lambda0=3.148375625D-04 Lambda=-4.57538074D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.10227448 RMS(Int)= 0.00654785 Iteration 2 RMS(Cart)= 0.01164514 RMS(Int)= 0.00230767 Iteration 3 RMS(Cart)= 0.00007576 RMS(Int)= 0.00230751 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00230751 ClnCor: largest displacement from symmetrization is 6.20D-01 for atom 12. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00058 0.00000 0.00144 0.00144 2.03410 R2 2.62397 -0.01227 0.00000 -0.04187 -0.04187 2.58210 R3 2.62399 -0.02137 0.00000 0.01534 0.01534 2.63933 R4 2.02622 -0.00017 0.00000 0.00077 0.00077 2.02700 R5 2.02952 -0.00625 0.00000 -0.00507 -0.00507 2.02445 R6 2.02954 -0.01324 0.00000 -0.01767 -0.01626 2.01328 R7 2.02621 -0.00883 0.00000 -0.00014 0.00154 2.02775 R8 4.15740 0.02281 0.00000 -0.13438 -0.13541 4.02198 R9 4.05312 0.02367 0.00000 0.04370 0.04176 4.09488 R10 4.04645 0.02570 0.00000 0.05040 0.04835 4.09480 R11 4.34069 -0.00152 0.00000 -0.08242 -0.08135 4.25935 R12 4.25251 0.00067 0.00000 -0.06106 -0.06023 4.19228 R13 2.03266 0.00058 0.00000 0.00170 0.00170 2.03436 R14 2.62397 -0.01437 0.00000 0.01744 0.01744 2.64142 R15 2.62399 -0.00942 0.00000 -0.04240 -0.04240 2.58159 R16 2.02622 -0.00638 0.00000 0.00066 0.00228 2.02850 R17 2.02952 -0.01215 0.00000 -0.01734 -0.01586 2.01366 R18 2.02954 -0.00678 0.00000 -0.00529 -0.00529 2.02425 R19 2.02621 -0.00025 0.00000 0.00091 0.00091 2.02712 A1 2.05681 0.00974 0.00000 0.00306 0.00267 2.05948 A2 2.05684 0.00984 0.00000 -0.01477 -0.01515 2.04169 A3 2.16954 -0.01958 0.00000 0.01171 0.01132 2.18086 A4 2.11918 -0.00151 0.00000 -0.00113 -0.00170 2.11748 A5 2.11398 0.00292 0.00000 0.00836 0.00779 2.12177 A6 2.05003 -0.00141 0.00000 -0.00723 -0.00781 2.04223 A7 2.11396 -0.00207 0.00000 0.00837 0.00035 2.11431 A8 2.11920 0.00318 0.00000 -0.02619 -0.02846 2.09075 A9 1.73501 0.02438 0.00000 0.04465 0.04664 1.78165 A10 1.53024 0.02965 0.00000 0.10426 0.10688 1.63711 A11 2.05002 -0.00111 0.00000 0.01782 0.01652 2.06654 A12 1.76376 -0.00195 0.00000 0.08132 0.07564 1.83941 A13 1.69878 -0.01101 0.00000 0.01597 0.01280 1.71157 A14 1.64983 0.00002 0.00000 -0.02060 -0.02467 1.62515 A15 2.05681 0.00661 0.00000 -0.01824 -0.01865 2.03816 A16 2.05684 0.00672 0.00000 0.00151 0.00107 2.05791 A17 2.16954 -0.01332 0.00000 0.01673 0.01630 2.18584 A18 1.68495 0.03142 0.00000 0.06264 0.06483 1.74978 A19 1.74754 -0.01488 0.00000 0.00132 -0.00205 1.74549 A20 1.47912 0.03567 0.00000 0.12389 0.12581 1.60493 A21 1.76744 -0.00344 0.00000 0.07773 0.07186 1.83931 A22 2.11918 0.00190 0.00000 -0.02803 -0.03021 2.08897 A23 2.11398 0.00164 0.00000 0.01285 0.00456 2.11854 A24 2.05003 -0.00353 0.00000 0.01518 0.01392 2.06395 A25 1.64833 0.00138 0.00000 -0.01746 -0.02143 1.62690 A26 2.11396 0.00308 0.00000 0.00920 0.00866 2.12262 A27 2.11920 -0.00163 0.00000 -0.00112 -0.00166 2.11755 A28 2.05002 -0.00144 0.00000 -0.00808 -0.00862 2.04140 D1 0.00000 -0.00053 0.00000 -0.05361 -0.05375 -0.05375 D2 3.14159 0.02820 0.00000 0.01117 0.01099 -3.13060 D3 3.14159 -0.00528 0.00000 -0.00041 -0.00023 3.14136 D4 0.00000 0.02345 0.00000 0.06437 0.06451 0.06451 D5 3.14159 -0.00663 0.00000 -0.12577 -0.12541 3.01618 D6 0.00000 0.01645 0.00000 0.04202 0.04014 0.04014 D7 -1.82641 0.01235 0.00000 0.00112 0.00374 -1.82266 D8 -1.36975 0.00894 0.00000 0.03351 0.03206 -1.33769 D9 0.00000 -0.00188 0.00000 -0.17897 -0.17844 -0.17844 D10 3.14159 0.02120 0.00000 -0.01118 -0.01289 3.12871 D11 1.31519 0.01710 0.00000 -0.05208 -0.04928 1.26590 D12 1.77184 0.01369 0.00000 -0.01969 -0.02096 1.75088 D13 1.98097 0.03146 0.00000 0.06506 0.06389 2.04486 D14 -1.16062 0.00927 0.00000 -0.09630 -0.09943 -1.26005 D15 0.34041 -0.00218 0.00000 -0.11155 -0.11555 0.22487 D16 -0.93474 0.01974 0.00000 0.15966 0.15629 -0.77845 D17 -3.09210 0.01243 0.00000 0.17048 0.16879 -2.92331 D18 -3.09284 0.01308 0.00000 0.17072 0.16899 -2.92385 D19 1.03299 0.00577 0.00000 0.18154 0.18150 1.21448 D20 -1.85191 0.01387 0.00000 0.00839 0.01123 -1.84068 D21 -1.39622 0.00899 0.00000 0.03964 0.03837 -1.35785 D22 0.00000 0.01746 0.00000 0.04361 0.04160 0.04160 D23 3.14159 -0.00831 0.00000 -0.12528 -0.12523 3.01636 D24 1.28969 0.02092 0.00000 -0.04751 -0.04447 1.24521 D25 1.74537 0.01604 0.00000 -0.01626 -0.01733 1.72804 D26 3.14159 0.02451 0.00000 -0.01229 -0.01410 3.12749 D27 0.00000 -0.00126 0.00000 -0.18118 -0.18094 -0.18094 D28 3.14159 0.02999 0.00000 0.01364 0.01344 -3.12816 D29 0.00000 -0.00143 0.00000 -0.04939 -0.04956 -0.04956 D30 0.00000 0.02294 0.00000 0.06954 0.06971 0.06971 D31 -3.14159 -0.00848 0.00000 0.00652 0.00672 -3.13488 D32 0.34858 -0.00388 0.00000 -0.11479 -0.11865 0.22994 D33 1.93062 0.03668 0.00000 0.08191 0.08098 2.01160 D34 -1.21097 0.01190 0.00000 -0.08050 -0.08354 -1.29451 Item Value Threshold Converged? Maximum Force 0.036684 0.000450 NO RMS Force 0.014824 0.000300 NO Maximum Displacement 0.313686 0.001800 NO RMS Displacement 0.103545 0.001200 NO Predicted change in Energy=-2.348041D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311480 -0.219670 -1.381411 2 1 0 0.435310 -1.144582 -1.917920 3 6 0 -0.930177 0.350413 -1.363815 4 1 0 -1.748781 -0.079225 -1.907740 5 1 0 -1.115520 1.275284 -0.855944 6 6 0 1.428312 0.274017 -0.703438 7 1 0 1.414635 1.236437 -0.246706 8 1 0 2.363629 -0.248210 -0.765641 9 6 0 -0.376311 0.212920 1.365985 10 1 0 -0.588880 1.132658 1.883507 11 6 0 0.961520 -0.189499 1.320690 12 1 0 1.709526 0.393986 1.822980 13 1 0 1.242224 -1.139605 0.928299 14 6 0 -1.414737 -0.432829 0.756921 15 1 0 -1.272682 -1.358017 0.236065 16 1 0 -2.419549 -0.064077 0.828169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076400 0.000000 3 C 1.366388 2.099190 0.000000 4 H 2.131061 2.430091 1.072640 0.000000 5 H 2.132448 3.064085 1.071294 1.828111 0.000000 6 C 1.396671 2.115051 2.450389 3.415999 2.738043 7 H 2.150524 3.069411 2.744287 3.807519 2.602762 8 H 2.142733 2.418604 3.400782 4.271401 3.799167 9 C 2.865026 3.644937 2.788813 3.561783 2.571384 10 H 3.646797 4.548146 3.357602 4.145791 2.793257 11 C 2.779355 3.417262 3.328152 4.216711 3.346255 12 H 3.549540 4.240890 4.138308 5.109021 3.991768 13 H 2.654680 2.958394 3.491886 4.256012 3.817613 14 C 2.756397 3.329270 2.312096 2.708697 2.368231 15 H 2.534093 2.757252 2.365515 2.541235 2.855075 16 H 3.516386 4.105937 2.682318 2.816977 2.516072 6 7 8 9 10 6 C 0.000000 7 H 1.065384 0.000000 8 H 1.073037 1.836861 0.000000 9 C 2.746436 2.618368 3.501962 0.000000 10 H 3.390961 2.926201 4.200249 1.076538 0.000000 11 C 2.128342 2.166873 2.514386 1.397778 2.113907 12 H 2.544850 2.253949 2.746129 2.142976 2.414948 13 H 2.166915 2.656302 2.218460 2.154193 3.070594 14 C 3.273409 3.434977 4.077785 1.366118 2.098091 15 H 3.292654 3.766422 3.931646 2.132614 3.063513 16 H 4.155258 4.188994 5.045090 2.130914 2.428428 11 12 13 14 15 11 C 0.000000 12 H 1.073436 0.000000 13 H 1.065583 1.835954 0.000000 14 C 2.454311 3.403105 2.754695 0.000000 15 H 2.744723 3.805441 2.617565 1.071187 0.000000 16 H 3.419055 4.271854 3.817770 1.072708 1.827614 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CI [X(C6H10)] New FWG=C01 [X(C6H10)] 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 1.400147 0.151284 0.264351 2 1 0 1.920744 0.181367 1.206004 3 6 0 1.263039 -1.059223 -0.354431 4 1 0 1.701967 -1.947937 0.055551 5 1 0 0.764175 -1.153562 -1.297779 6 6 0 0.862412 1.353325 -0.201081 7 1 0 0.434173 1.425224 -1.173955 8 1 0 1.011719 2.256394 0.358903 9 6 0 -1.392686 -0.213165 -0.260656 10 1 0 -1.904259 -0.333669 -1.200180 11 6 0 -1.212832 1.095931 0.195089 12 1 0 -1.613777 1.915550 -0.370358 13 1 0 -0.819001 1.296796 1.164634 14 6 0 -0.919130 -1.335284 0.358113 15 1 0 -0.412103 -1.285384 1.300384 16 1 0 -1.089335 -2.311982 -0.051512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5189110 3.7573124 2.3342895 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7262250610 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.532092 0.520878 0.483824 -0.459867 Ang= 115.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724430. 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(RHF) = -231.588084238 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0017 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 0.004128429 0.014727767 -0.026873264 2 1 -0.001009879 -0.001015545 0.000989017 3 6 0.007302738 -0.005722782 0.017315550 4 1 0.000324305 0.000904456 -0.001114981 5 1 0.003068369 0.005731493 -0.014871711 6 6 -0.016860401 -0.003105359 0.032490832 7 1 0.008849307 0.013592817 -0.022926122 8 1 0.001837531 0.005802818 -0.004205495 9 6 -0.009214584 -0.014723558 0.026255676 10 1 -0.000472224 0.001015845 -0.001421369 11 6 -0.003312819 0.002201564 -0.038515739 12 1 0.000218208 -0.004828908 0.002791286 13 1 -0.002804846 -0.013417153 0.024386498 14 6 0.012495127 0.006099374 -0.011292094 15 1 -0.004292607 -0.005817092 0.014905822 16 1 -0.000256654 -0.001445737 0.002086093 ------------------------------------------------------------------- Cartesian Forces: Max 0.038515739 RMS 0.012676096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022367517 RMS 0.007927101 Search for a saddle point. Step number 2 out of a maximum of 91 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 --- -0.19703 -0.00024 0.00951 0.01017 0.01263 Eigenvalues --- 0.01506 0.01658 0.01708 0.02089 0.02710 Eigenvalues --- 0.03889 0.04175 0.04841 0.06237 0.07085 Eigenvalues --- 0.07380 0.09187 0.11563 0.12275 0.12309 Eigenvalues --- 0.13467 0.13918 0.14504 0.16056 0.16342 Eigenvalues --- 0.18052 0.25777 0.32810 0.34296 0.35090 Eigenvalues --- 0.36747 0.38280 0.39309 0.39365 0.39921 Eigenvalues --- 0.40033 0.40366 0.40507 0.48688 0.54427 Eigenvalues --- 0.65200 0.96077 Eigenvectors required to have negative eigenvalues: R15 R2 R3 D13 D16 1 -0.24705 -0.23767 0.23199 0.22215 -0.22045 R14 D4 D33 A3 D30 1 0.22025 -0.20877 0.20753 0.19786 -0.19540 RFO step: Lambda0=5.975713048D-04 Lambda=-3.09197466D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.04626417 RMS(Int)= 0.00228647 Iteration 2 RMS(Cart)= 0.00241092 RMS(Int)= 0.00080941 Iteration 3 RMS(Cart)= 0.00000617 RMS(Int)= 0.00080939 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03410 0.00026 0.00000 -0.00069 -0.00069 2.03341 R2 2.58210 -0.00932 0.00000 0.00047 0.00047 2.58257 R3 2.63933 -0.00430 0.00000 -0.00472 -0.00472 2.63460 R4 2.02700 -0.00004 0.00000 -0.00093 -0.00093 2.02607 R5 2.02445 -0.00263 0.00000 0.00095 0.00095 2.02540 R6 2.01328 -0.00530 0.00000 -0.00283 -0.00207 2.01121 R7 2.02775 -0.00480 0.00000 -0.00185 -0.00198 2.02577 R8 4.02198 0.00659 0.00000 -0.06813 -0.06980 3.95218 R9 4.09488 0.01365 0.00000 0.08763 0.08744 4.18231 R10 4.09480 0.01495 0.00000 0.09213 0.09193 4.18673 R11 4.25935 -0.00005 0.00000 0.10393 0.10454 4.36389 R12 4.19228 0.00147 0.00000 0.11830 0.11911 4.31139 R13 2.03436 0.00028 0.00000 -0.00050 -0.00050 2.03386 R14 2.64142 -0.00163 0.00000 -0.00420 -0.00420 2.63722 R15 2.58159 -0.00803 0.00000 0.00118 0.00118 2.58276 R16 2.02850 -0.00365 0.00000 -0.00205 -0.00235 2.02615 R17 2.01366 -0.00479 0.00000 -0.00344 -0.00273 2.01093 R18 2.02425 -0.00279 0.00000 0.00135 0.00135 2.02560 R19 2.02712 -0.00012 0.00000 -0.00091 -0.00091 2.02621 A1 2.05948 0.00343 0.00000 0.01679 0.01631 2.07579 A2 2.04169 0.00398 0.00000 0.00868 0.00822 2.04992 A3 2.18086 -0.00737 0.00000 -0.02798 -0.02845 2.15240 A4 2.11748 -0.00074 0.00000 0.00850 0.00632 2.12380 A5 2.12177 0.00092 0.00000 -0.02069 -0.02287 2.09890 A6 2.04223 -0.00096 0.00000 0.00553 0.00331 2.04554 A7 2.11431 -0.00042 0.00000 -0.02018 -0.02071 2.09360 A8 2.09075 -0.00097 0.00000 0.01289 0.01257 2.10332 A9 1.78165 0.01441 0.00000 -0.01341 -0.01362 1.76803 A10 1.63711 0.01572 0.00000 -0.04340 -0.04235 1.59476 A11 2.06654 -0.00102 0.00000 -0.00217 -0.00324 2.06331 A12 1.83941 0.00261 0.00000 0.08536 0.08446 1.92386 A13 1.71157 -0.00563 0.00000 -0.00932 -0.00998 1.70159 A14 1.62515 -0.00370 0.00000 -0.10319 -0.10305 1.52210 A15 2.03816 0.00273 0.00000 0.00715 0.00672 2.04488 A16 2.05791 0.00223 0.00000 0.01487 0.01442 2.07233 A17 2.18584 -0.00488 0.00000 -0.02456 -0.02500 2.16084 A18 1.74978 0.01831 0.00000 -0.00226 -0.00199 1.74779 A19 1.74549 -0.00779 0.00000 -0.01647 -0.01738 1.72811 A20 1.60493 0.01900 0.00000 -0.03028 -0.02909 1.57584 A21 1.83931 0.00165 0.00000 0.08296 0.08195 1.92126 A22 2.08897 -0.00157 0.00000 0.01139 0.01094 2.09990 A23 2.11854 0.00118 0.00000 -0.02271 -0.02346 2.09508 A24 2.06395 -0.00221 0.00000 0.00142 0.00054 2.06449 A25 1.62690 -0.00297 0.00000 -0.10382 -0.10341 1.52349 A26 2.12262 0.00103 0.00000 -0.02054 -0.02268 2.09994 A27 2.11755 -0.00092 0.00000 0.00709 0.00495 2.12250 A28 2.04140 -0.00094 0.00000 0.00703 0.00486 2.04626 D1 -0.05375 -0.00080 0.00000 -0.05112 -0.05103 -0.10479 D2 -3.13060 0.01420 0.00000 0.07459 0.07433 -3.05627 D3 3.14136 -0.00168 0.00000 0.00620 0.00646 -3.13537 D4 0.06451 0.01332 0.00000 0.13192 0.13183 0.19634 D5 3.01618 -0.00723 0.00000 -0.01540 -0.01553 3.00065 D6 0.04014 0.00989 0.00000 0.05186 0.05154 0.09168 D7 -1.82266 0.00758 0.00000 0.06699 0.06793 -1.75473 D8 -1.33769 0.00632 0.00000 0.05242 0.05171 -1.28597 D9 -0.17844 -0.00637 0.00000 -0.07196 -0.07198 -0.25042 D10 3.12871 0.01075 0.00000 -0.00470 -0.00491 3.12380 D11 1.26590 0.00844 0.00000 0.01043 0.01148 1.27738 D12 1.75088 0.00718 0.00000 -0.00413 -0.00474 1.74614 D13 2.04486 0.01918 0.00000 0.04645 0.04596 2.09081 D14 -1.26005 0.00230 0.00000 -0.01848 -0.01808 -1.27813 D15 0.22487 -0.00206 0.00000 0.05023 0.05088 0.27575 D16 -0.77845 0.00586 0.00000 -0.05490 -0.05531 -0.83376 D17 -2.92331 0.00412 0.00000 -0.06090 -0.06069 -2.98400 D18 -2.92385 0.00441 0.00000 -0.06131 -0.06127 -2.98512 D19 1.21448 0.00267 0.00000 -0.06731 -0.06665 1.14783 D20 -1.84068 0.00832 0.00000 0.06756 0.06851 -1.77217 D21 -1.35785 0.00659 0.00000 0.05454 0.05362 -1.30423 D22 0.04160 0.01033 0.00000 0.05040 0.05016 0.09176 D23 3.01636 -0.00820 0.00000 -0.01920 -0.01920 2.99716 D24 1.24521 0.01024 0.00000 0.01281 0.01387 1.25908 D25 1.72804 0.00851 0.00000 -0.00021 -0.00102 1.72702 D26 3.12749 0.01225 0.00000 -0.00434 -0.00449 3.12300 D27 -0.18094 -0.00628 0.00000 -0.07395 -0.07384 -0.25478 D28 -3.12816 0.01500 0.00000 0.07462 0.07438 -3.05378 D29 -0.04956 -0.00121 0.00000 -0.04986 -0.04977 -0.09933 D30 0.06971 0.01305 0.00000 0.13017 0.13008 0.19979 D31 -3.13488 -0.00316 0.00000 0.00569 0.00593 -3.12895 D32 0.22994 -0.00284 0.00000 0.05154 0.05175 0.28169 D33 2.01160 0.02237 0.00000 0.06122 0.06023 2.07183 D34 -1.29451 0.00415 0.00000 -0.00645 -0.00671 -1.30122 Item Value Threshold Converged? Maximum Force 0.022368 0.000450 NO RMS Force 0.007927 0.000300 NO Maximum Displacement 0.122947 0.001800 NO RMS Displacement 0.046180 0.001200 NO Predicted change in Energy=-1.245950D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315104 -0.216861 -1.366539 2 1 0 0.443874 -1.159417 -1.869388 3 6 0 -0.930425 0.343796 -1.321568 4 1 0 -1.758960 -0.081540 -1.852717 5 1 0 -1.069359 1.317439 -0.895579 6 6 0 1.414109 0.302934 -0.684104 7 1 0 1.373179 1.287755 -0.282659 8 1 0 2.368026 -0.183149 -0.738194 9 6 0 -0.373114 0.208281 1.352127 10 1 0 -0.566161 1.145133 1.845482 11 6 0 0.954639 -0.216747 1.288913 12 1 0 1.724136 0.335335 1.791579 13 1 0 1.185276 -1.192199 0.931570 14 6 0 -1.406016 -0.427880 0.722531 15 1 0 -1.261810 -1.399239 0.292831 16 1 0 -2.412499 -0.063640 0.785716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076035 0.000000 3 C 1.366638 2.109135 0.000000 4 H 2.134578 2.452463 1.072149 0.000000 5 H 2.119579 3.061534 1.071797 1.829974 0.000000 6 C 1.394171 2.117717 2.429993 3.403211 2.691014 7 H 2.134990 3.061040 2.697587 3.761695 2.518440 8 H 2.147194 2.436198 3.390837 4.276038 3.753951 9 C 2.836464 3.593914 2.734520 3.503654 2.601379 10 H 3.598435 4.486800 3.287101 4.074822 2.792188 11 C 2.731379 3.335322 3.268377 4.153522 3.349971 12 H 3.501999 4.156444 4.091265 5.058324 3.998620 13 H 2.643821 2.897605 3.451391 4.201708 3.836683 14 C 2.714957 3.267305 2.236070 2.622293 2.403696 15 H 2.576467 2.764428 2.398806 2.566489 2.971480 16 H 3.477857 4.050822 2.608293 2.718227 2.556982 6 7 8 9 10 6 C 0.000000 7 H 1.064286 0.000000 8 H 1.071989 1.833246 0.000000 9 C 2.710970 2.624371 3.469366 0.000000 10 H 3.321080 2.882770 4.129064 1.076271 0.000000 11 C 2.091406 2.215522 2.471428 1.395554 2.115967 12 H 2.495230 2.309272 2.661422 2.146559 2.429843 13 H 2.213185 2.767639 2.281488 2.137005 3.060373 14 C 3.235091 3.417269 4.054257 1.366740 2.107308 15 H 3.318484 3.807136 3.964542 2.120379 3.060798 16 H 4.115540 4.159212 5.018964 2.133976 2.448102 11 12 13 14 15 11 C 0.000000 12 H 1.072190 0.000000 13 H 1.064140 1.833942 0.000000 14 C 2.436814 3.394586 2.709738 0.000000 15 H 2.702427 3.764421 2.537535 1.071903 0.000000 16 H 3.407971 4.275826 3.773447 1.072227 1.830531 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 1.385232 0.122612 0.280610 2 1 0 1.859993 0.145623 1.245973 3 6 0 1.199196 -1.082670 -0.336146 4 1 0 1.596908 -1.991113 0.071358 5 1 0 0.800522 -1.124870 -1.330141 6 6 0 0.877682 1.322900 -0.214783 7 1 0 0.516808 1.374873 -1.214670 8 1 0 1.037196 2.241134 0.314899 9 6 0 -1.380092 -0.176483 -0.275316 10 1 0 -1.854234 -0.264638 -1.237488 11 6 0 -1.159273 1.113059 0.210371 12 1 0 -1.531207 1.964168 -0.325232 13 1 0 -0.816468 1.255221 1.207701 14 6 0 -0.921054 -1.308762 0.337226 15 1 0 -0.517907 -1.261752 1.329314 16 1 0 -1.101763 -2.282582 -0.073491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5492788 3.8781928 2.4009125 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3178560203 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.001286 0.003983 0.011943 Ang= -1.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724535. 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(RHF) = -231.599808829 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0015 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 0.007122187 0.011160095 -0.025415781 2 1 -0.001710165 -0.000994849 0.001068628 3 6 0.005973565 -0.003743977 0.013162392 4 1 0.000123885 0.000936261 -0.001436889 5 1 0.000089665 0.002978414 -0.011314559 6 6 -0.016045743 -0.004602816 0.029169775 7 1 0.008727155 0.012642879 -0.018384275 8 1 0.002208322 0.004858114 -0.004939282 9 6 -0.005602523 -0.010495450 0.026424353 10 1 -0.001065753 0.000971511 -0.001866656 11 6 -0.004578843 0.003703969 -0.034710311 12 1 0.000260390 -0.004294271 0.004033723 13 1 -0.000248529 -0.012533797 0.020454040 14 6 0.010654502 0.003972600 -0.008599085 15 1 -0.005348420 -0.003141344 0.010361352 16 1 -0.000559695 -0.001417339 0.001992576 ------------------------------------------------------------------- Cartesian Forces: Max 0.034710311 RMS 0.011176614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020101615 RMS 0.006551309 Search for a saddle point. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.19472 -0.00125 0.00956 0.01149 0.01500 Eigenvalues --- 0.01558 0.01700 0.01938 0.02095 0.02710 Eigenvalues --- 0.03877 0.04157 0.04932 0.06205 0.07072 Eigenvalues --- 0.07314 0.09135 0.11618 0.12274 0.12320 Eigenvalues --- 0.13448 0.14036 0.14435 0.16129 0.16314 Eigenvalues --- 0.18027 0.25767 0.32660 0.34275 0.35129 Eigenvalues --- 0.36766 0.38291 0.39309 0.39382 0.39921 Eigenvalues --- 0.40033 0.40366 0.40510 0.48683 0.54476 Eigenvalues --- 0.65192 0.96014 Eigenvectors required to have negative eigenvalues: R15 D16 R2 D13 R3 1 0.24537 0.23936 0.23617 -0.23407 -0.23058 D33 R14 R8 A3 D4 1 -0.22209 -0.21893 0.21628 -0.19218 0.17805 RFO step: Lambda0=1.779842574D-03 Lambda=-2.06091317D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.04269601 RMS(Int)= 0.00211026 Iteration 2 RMS(Cart)= 0.00235066 RMS(Int)= 0.00079024 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00079022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03341 0.00017 0.00000 -0.00089 -0.00089 2.03252 R2 2.58257 -0.00556 0.00000 0.01506 0.01506 2.59763 R3 2.63460 -0.00128 0.00000 -0.01580 -0.01580 2.61880 R4 2.02607 0.00024 0.00000 0.00036 0.00036 2.02642 R5 2.02540 -0.00180 0.00000 0.00101 0.00101 2.02641 R6 2.01121 -0.00139 0.00000 0.00424 0.00464 2.01585 R7 2.02577 -0.00366 0.00000 0.00023 0.00018 2.02595 R8 3.95218 0.00721 0.00000 0.00410 0.00303 3.95521 R9 4.18231 0.01103 0.00000 0.09697 0.09699 4.27931 R10 4.18673 0.01173 0.00000 0.10037 0.10033 4.28706 R11 4.36389 0.00036 0.00000 0.14994 0.15028 4.51417 R12 4.31139 0.00148 0.00000 0.15947 0.15981 4.47120 R13 2.03386 0.00018 0.00000 -0.00093 -0.00093 2.03293 R14 2.63722 0.00003 0.00000 -0.01612 -0.01612 2.62110 R15 2.58276 -0.00504 0.00000 0.01558 0.01558 2.59835 R16 2.02615 -0.00287 0.00000 -0.00003 -0.00016 2.02599 R17 2.01093 -0.00094 0.00000 0.00428 0.00465 2.01558 R18 2.02560 -0.00203 0.00000 0.00106 0.00106 2.02666 R19 2.02621 0.00016 0.00000 0.00025 0.00025 2.02646 A1 2.07579 -0.00013 0.00000 0.00604 0.00547 2.08126 A2 2.04992 0.00138 0.00000 0.01189 0.01130 2.06122 A3 2.15240 -0.00122 0.00000 -0.02376 -0.02434 2.12807 A4 2.12380 -0.00173 0.00000 -0.00376 -0.00621 2.11759 A5 2.09890 0.00198 0.00000 -0.01212 -0.01458 2.08432 A6 2.04554 -0.00199 0.00000 -0.00520 -0.00778 2.03776 A7 2.09360 0.00129 0.00000 -0.00940 -0.00974 2.08386 A8 2.10332 -0.00414 0.00000 0.00719 0.00704 2.11035 A9 1.76803 0.01471 0.00000 -0.01298 -0.01313 1.75490 A10 1.59476 0.01417 0.00000 -0.04038 -0.03973 1.55503 A11 2.06331 -0.00029 0.00000 -0.00755 -0.00807 2.05523 A12 1.92386 0.00145 0.00000 0.04954 0.04872 1.97259 A13 1.70159 -0.00396 0.00000 0.00461 0.00430 1.70589 A14 1.52210 -0.00228 0.00000 -0.07310 -0.07310 1.44900 A15 2.04488 0.00093 0.00000 0.01263 0.01213 2.05701 A16 2.07233 -0.00059 0.00000 0.00582 0.00534 2.07767 A17 2.16084 -0.00024 0.00000 -0.02384 -0.02432 2.13652 A18 1.74779 0.01743 0.00000 -0.00564 -0.00567 1.74213 A19 1.72811 -0.00558 0.00000 -0.00138 -0.00182 1.72629 A20 1.57584 0.01635 0.00000 -0.03291 -0.03222 1.54363 A21 1.92126 0.00082 0.00000 0.04735 0.04652 1.96778 A22 2.09990 -0.00452 0.00000 0.00694 0.00675 2.10665 A23 2.09508 0.00247 0.00000 -0.00972 -0.01012 2.08496 A24 2.06449 -0.00129 0.00000 -0.00708 -0.00749 2.05700 A25 1.52349 -0.00172 0.00000 -0.07224 -0.07212 1.45136 A26 2.09994 0.00207 0.00000 -0.01289 -0.01551 2.08443 A27 2.12250 -0.00185 0.00000 -0.00456 -0.00718 2.11532 A28 2.04626 -0.00208 0.00000 -0.00400 -0.00675 2.03950 D1 -0.10479 -0.00113 0.00000 -0.05381 -0.05340 -0.15818 D2 -3.05627 0.00999 0.00000 0.07953 0.07926 -2.97700 D3 -3.13537 -0.00149 0.00000 0.00877 0.00903 -3.12633 D4 0.19634 0.00963 0.00000 0.14211 0.14169 0.33803 D5 3.00065 -0.00672 0.00000 0.00810 0.00808 3.00874 D6 0.09168 0.00897 0.00000 0.05782 0.05774 0.14942 D7 -1.75473 0.00552 0.00000 0.05819 0.05872 -1.69601 D8 -1.28597 0.00450 0.00000 0.03833 0.03796 -1.24801 D9 -0.25042 -0.00645 0.00000 -0.05392 -0.05397 -0.30439 D10 3.12380 0.00924 0.00000 -0.00420 -0.00432 3.11948 D11 1.27738 0.00578 0.00000 -0.00383 -0.00333 1.27405 D12 1.74614 0.00476 0.00000 -0.02369 -0.02410 1.72205 D13 2.09081 0.01798 0.00000 0.02478 0.02442 2.11524 D14 -1.27813 0.00213 0.00000 -0.02185 -0.02166 -1.29979 D15 0.27575 -0.00165 0.00000 0.04690 0.04715 0.32290 D16 -0.83376 -0.00070 0.00000 -0.06810 -0.06839 -0.90215 D17 -2.98400 0.00052 0.00000 -0.07330 -0.07325 -3.05725 D18 -2.98512 0.00073 0.00000 -0.07347 -0.07344 -3.05855 D19 1.14783 0.00196 0.00000 -0.07867 -0.07829 1.06954 D20 -1.77217 0.00611 0.00000 0.05854 0.05914 -1.71303 D21 -1.30423 0.00468 0.00000 0.03905 0.03859 -1.26564 D22 0.09176 0.00928 0.00000 0.05563 0.05557 0.14733 D23 2.99716 -0.00727 0.00000 0.00635 0.00636 3.00352 D24 1.25908 0.00713 0.00000 0.00142 0.00197 1.26105 D25 1.72702 0.00569 0.00000 -0.01808 -0.01858 1.70844 D26 3.12300 0.01029 0.00000 -0.00149 -0.00159 3.12141 D27 -0.25478 -0.00626 0.00000 -0.05078 -0.05081 -0.30559 D28 -3.05378 0.01065 0.00000 0.08097 0.08068 -2.97309 D29 -0.09933 -0.00144 0.00000 -0.05658 -0.05613 -0.15546 D30 0.19979 0.00954 0.00000 0.13857 0.13813 0.33792 D31 -3.12895 -0.00256 0.00000 0.00103 0.00131 -3.12763 D32 0.28169 -0.00230 0.00000 0.04656 0.04657 0.32825 D33 2.07183 0.02010 0.00000 0.03211 0.03161 2.10344 D34 -1.30122 0.00343 0.00000 -0.01430 -0.01429 -1.31551 Item Value Threshold Converged? Maximum Force 0.020102 0.000450 NO RMS Force 0.006551 0.000300 NO Maximum Displacement 0.148844 0.001800 NO RMS Displacement 0.043261 0.001200 NO Predicted change in Energy=-8.000589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332388 -0.211437 -1.367638 2 1 0 0.471419 -1.165144 -1.845078 3 6 0 -0.932081 0.321776 -1.287988 4 1 0 -1.756916 -0.118436 -1.813122 5 1 0 -1.057354 1.332662 -0.952862 6 6 0 1.403590 0.336705 -0.680225 7 1 0 1.330029 1.332077 -0.303707 8 1 0 2.379016 -0.104385 -0.738133 9 6 0 -0.363110 0.205010 1.358368 10 1 0 -0.536011 1.153213 1.836191 11 6 0 0.944476 -0.250201 1.275648 12 1 0 1.734821 0.258420 1.791469 13 1 0 1.134412 -1.238998 0.923744 14 6 0 -1.399726 -0.406036 0.693061 15 1 0 -1.283273 -1.415294 0.349525 16 1 0 -2.401680 -0.029932 0.760748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075562 0.000000 3 C 1.374606 2.119219 0.000000 4 H 2.138293 2.462132 1.072336 0.000000 5 H 2.118411 3.061410 1.072331 1.826231 0.000000 6 C 1.385810 2.116926 2.413494 3.388127 2.668802 7 H 2.123598 3.057637 2.665831 3.729818 2.474065 8 H 2.143926 2.447338 3.383388 4.273374 3.730931 9 C 2.843986 3.582712 2.709347 3.479319 2.663712 10 H 3.588998 4.465583 3.257092 4.052800 2.843030 11 C 2.713506 3.286311 3.228134 4.105531 3.388073 12 H 3.488200 4.104533 4.074240 5.032626 4.059752 13 H 2.636201 2.848050 3.405608 4.135925 3.865091 14 C 2.698994 3.243389 2.161702 2.547793 2.418544 15 H 2.647316 2.820957 2.412922 2.565779 3.049346 16 H 3.469597 4.041501 2.545729 2.654875 2.569112 6 7 8 9 10 6 C 0.000000 7 H 1.066743 0.000000 8 H 1.072086 1.830989 0.000000 9 C 2.700821 2.626688 3.465587 0.000000 10 H 3.280410 2.844866 4.087306 1.075778 0.000000 11 C 2.093009 2.268616 2.476788 1.387026 2.115566 12 H 2.495018 2.388798 2.635432 2.142835 2.441174 13 H 2.264512 2.855754 2.366056 2.125236 3.057048 14 C 3.208763 3.386169 4.051937 1.374985 2.117548 15 H 3.368845 3.847610 4.039040 2.118926 3.060360 16 H 4.085450 4.112637 5.010712 2.137315 2.457057 11 12 13 14 15 11 C 0.000000 12 H 1.072106 0.000000 13 H 1.066598 1.831857 0.000000 14 C 2.420533 3.387239 2.677479 0.000000 15 H 2.679182 3.740242 2.491186 1.072464 0.000000 16 H 3.392699 4.272724 3.740636 1.072356 1.827338 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 1.390891 0.077475 0.288598 2 1 0 1.833891 0.092605 1.268576 3 6 0 1.119039 -1.131221 -0.306964 4 1 0 1.467080 -2.052573 0.117162 5 1 0 0.821397 -1.155901 -1.336864 6 6 0 0.932306 1.274077 -0.238953 7 1 0 0.602224 1.307003 -1.252809 8 1 0 1.136957 2.205959 0.250008 9 6 0 -1.388787 -0.106113 -0.284062 10 1 0 -1.838400 -0.154695 -1.260170 11 6 0 -1.102200 1.147443 0.235847 12 1 0 -1.443499 2.035862 -0.257750 13 1 0 -0.775540 1.233579 1.247532 14 6 0 -0.949209 -1.267205 0.306887 15 1 0 -0.644761 -1.252630 1.335127 16 1 0 -1.171587 -2.225942 -0.118931 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5820681 3.9248507 2.4330392 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0300182814 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 -0.000606 0.002336 0.021579 Ang= -2.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724548. 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(RHF) = -231.607669205 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0015 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 0.007863770 0.008631144 -0.019363250 2 1 -0.001530737 -0.000894752 0.000958660 3 6 0.001724195 -0.004261462 0.013823590 4 1 0.000127211 0.001211249 -0.002233540 5 1 -0.001176963 0.001312154 -0.007616434 6 6 -0.011980925 -0.003283307 0.018754070 7 1 0.007690125 0.009077177 -0.013935982 8 1 0.001752497 0.003573992 -0.003657956 9 6 -0.002036294 -0.008101985 0.021538365 10 1 -0.000902739 0.000900290 -0.001716891 11 6 -0.005092685 0.002682549 -0.023328930 12 1 0.000407958 -0.003190239 0.003133789 13 1 0.000743851 -0.008958936 0.016118110 14 6 0.008123435 0.004272821 -0.011065231 15 1 -0.004809324 -0.001489855 0.006424328 16 1 -0.000903376 -0.001480840 0.002167304 ------------------------------------------------------------------- Cartesian Forces: Max 0.023328930 RMS 0.008445384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010362470 RMS 0.003682004 Search for a saddle point. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.19481 -0.00152 0.00955 0.01194 0.01503 Eigenvalues --- 0.01587 0.01696 0.01975 0.02098 0.02701 Eigenvalues --- 0.03835 0.04112 0.04897 0.06151 0.07028 Eigenvalues --- 0.07263 0.09088 0.11566 0.12268 0.12315 Eigenvalues --- 0.13406 0.14016 0.14342 0.16079 0.16256 Eigenvalues --- 0.17986 0.25751 0.32480 0.34303 0.35164 Eigenvalues --- 0.36780 0.38172 0.39309 0.39384 0.39920 Eigenvalues --- 0.40033 0.40366 0.40512 0.48676 0.54507 Eigenvalues --- 0.65176 0.95892 Eigenvectors required to have negative eigenvalues: R15 D16 R2 D13 R3 1 0.24622 0.23772 0.23711 -0.23392 -0.23096 D33 R8 R14 A3 D4 1 -0.22157 0.21987 -0.21945 -0.19331 0.18166 RFO step: Lambda0=3.761832646D-04 Lambda=-1.40849621D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.06250043 RMS(Int)= 0.00247637 Iteration 2 RMS(Cart)= 0.00377488 RMS(Int)= 0.00055403 Iteration 3 RMS(Cart)= 0.00000841 RMS(Int)= 0.00055401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03252 0.00017 0.00000 -0.00046 -0.00046 2.03206 R2 2.59763 -0.00106 0.00000 0.01390 0.01390 2.61153 R3 2.61880 -0.00063 0.00000 -0.01103 -0.01103 2.60777 R4 2.02642 0.00050 0.00000 0.00184 0.00184 2.02826 R5 2.02641 -0.00101 0.00000 0.00016 0.00016 2.02657 R6 2.01585 -0.00098 0.00000 0.00333 0.00372 2.01958 R7 2.02595 -0.00158 0.00000 0.00011 0.00008 2.02603 R8 3.95521 0.00318 0.00000 0.01419 0.01308 3.96829 R9 4.27931 0.00734 0.00000 0.09688 0.09686 4.37617 R10 4.28706 0.00766 0.00000 0.09798 0.09788 4.38494 R11 4.51417 0.00136 0.00000 0.15010 0.15053 4.66470 R12 4.47120 0.00211 0.00000 0.16070 0.16104 4.63224 R13 2.03293 0.00018 0.00000 -0.00069 -0.00069 2.03224 R14 2.62110 -0.00040 0.00000 -0.01222 -0.01222 2.60888 R15 2.59835 -0.00120 0.00000 0.01353 0.01353 2.61188 R16 2.02599 -0.00106 0.00000 0.00015 0.00007 2.02606 R17 2.01558 -0.00074 0.00000 0.00340 0.00380 2.01938 R18 2.02666 -0.00118 0.00000 0.00022 0.00022 2.02689 R19 2.02646 0.00046 0.00000 0.00175 0.00175 2.02821 A1 2.08126 -0.00134 0.00000 -0.00263 -0.00299 2.07827 A2 2.06122 0.00034 0.00000 0.00621 0.00581 2.06703 A3 2.12807 0.00079 0.00000 -0.01108 -0.01146 2.11661 A4 2.11759 -0.00203 0.00000 -0.01396 -0.01544 2.10214 A5 2.08432 0.00188 0.00000 -0.00268 -0.00417 2.08015 A6 2.03776 -0.00204 0.00000 -0.01169 -0.01331 2.02445 A7 2.08386 0.00189 0.00000 0.00741 0.00727 2.09114 A8 2.11035 -0.00286 0.00000 0.00393 0.00385 2.11421 A9 1.75490 0.00711 0.00000 -0.01673 -0.01714 1.73776 A10 1.55503 0.00718 0.00000 -0.05008 -0.04925 1.50579 A11 2.05523 -0.00124 0.00000 -0.01866 -0.01874 2.03649 A12 1.97259 0.00165 0.00000 0.04067 0.03972 2.01231 A13 1.70589 -0.00182 0.00000 -0.00166 -0.00194 1.70395 A14 1.44900 -0.00178 0.00000 -0.07193 -0.07217 1.37683 A15 2.05701 0.00037 0.00000 0.00771 0.00731 2.06432 A16 2.07767 -0.00120 0.00000 -0.00013 -0.00050 2.07717 A17 2.13652 0.00069 0.00000 -0.01488 -0.01526 2.12126 A18 1.74213 0.00863 0.00000 -0.01324 -0.01362 1.72851 A19 1.72629 -0.00284 0.00000 -0.00820 -0.00856 1.71773 A20 1.54363 0.00839 0.00000 -0.04656 -0.04573 1.49789 A21 1.96778 0.00133 0.00000 0.03981 0.03889 2.00667 A22 2.10665 -0.00297 0.00000 0.00631 0.00621 2.11286 A23 2.08496 0.00253 0.00000 0.00725 0.00710 2.09206 A24 2.05700 -0.00187 0.00000 -0.01998 -0.01993 2.03707 A25 1.45136 -0.00143 0.00000 -0.07129 -0.07141 1.37996 A26 2.08443 0.00195 0.00000 -0.00301 -0.00451 2.07992 A27 2.11532 -0.00202 0.00000 -0.01307 -0.01456 2.10076 A28 2.03950 -0.00225 0.00000 -0.01247 -0.01410 2.02540 D1 -0.15818 -0.00255 0.00000 -0.04174 -0.04137 -0.19955 D2 -2.97700 0.00571 0.00000 0.06236 0.06217 -2.91483 D3 -3.12633 -0.00123 0.00000 0.00864 0.00882 -3.11751 D4 0.33803 0.00702 0.00000 0.11274 0.11236 0.45039 D5 3.00874 -0.00445 0.00000 0.01391 0.01400 3.02273 D6 0.14942 0.00476 0.00000 0.04681 0.04677 0.19619 D7 -1.69601 0.00321 0.00000 0.05870 0.05932 -1.63669 D8 -1.24801 0.00243 0.00000 0.03265 0.03210 -1.21591 D9 -0.30439 -0.00591 0.00000 -0.03673 -0.03671 -0.34109 D10 3.11948 0.00330 0.00000 -0.00383 -0.00394 3.11554 D11 1.27405 0.00175 0.00000 0.00805 0.00862 1.28267 D12 1.72205 0.00097 0.00000 -0.01799 -0.01860 1.70345 D13 2.11524 0.00921 0.00000 0.02116 0.02093 2.13617 D14 -1.29979 0.00001 0.00000 -0.00724 -0.00700 -1.30680 D15 0.32290 -0.00214 0.00000 0.05362 0.05334 0.37624 D16 -0.90215 -0.00208 0.00000 -0.10519 -0.10532 -1.00747 D17 -3.05725 -0.00066 0.00000 -0.10532 -0.10532 3.12062 D18 -3.05855 -0.00053 0.00000 -0.10403 -0.10400 3.12063 D19 1.06954 0.00088 0.00000 -0.10416 -0.10400 0.96554 D20 -1.71303 0.00368 0.00000 0.06264 0.06334 -1.64969 D21 -1.26564 0.00266 0.00000 0.03684 0.03628 -1.22936 D22 0.14733 0.00495 0.00000 0.04603 0.04595 0.19328 D23 3.00352 -0.00464 0.00000 0.01693 0.01698 3.02049 D24 1.26105 0.00256 0.00000 0.01213 0.01278 1.27382 D25 1.70844 0.00154 0.00000 -0.01367 -0.01428 1.69416 D26 3.12141 0.00383 0.00000 -0.00448 -0.00461 3.11680 D27 -0.30559 -0.00576 0.00000 -0.03358 -0.03358 -0.33917 D28 -2.97309 0.00611 0.00000 0.06220 0.06200 -2.91110 D29 -0.15546 -0.00257 0.00000 -0.04223 -0.04187 -0.19732 D30 0.33792 0.00710 0.00000 0.11258 0.11222 0.45013 D31 -3.12763 -0.00158 0.00000 0.00815 0.00835 -3.11928 D32 0.32825 -0.00256 0.00000 0.05198 0.05161 0.37986 D33 2.10344 0.01036 0.00000 0.02316 0.02291 2.12635 D34 -1.31551 0.00084 0.00000 -0.00100 -0.00082 -1.31633 Item Value Threshold Converged? Maximum Force 0.010362 0.000450 NO RMS Force 0.003682 0.000300 NO Maximum Displacement 0.209620 0.001800 NO RMS Displacement 0.064170 0.001200 NO Predicted change in Energy=-5.383608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359337 -0.202992 -1.372712 2 1 0 0.535418 -1.158979 -1.832487 3 6 0 -0.936362 0.268166 -1.277862 4 1 0 -1.731373 -0.215292 -1.812857 5 1 0 -1.101534 1.295369 -1.017773 6 6 0 1.389723 0.388038 -0.670347 7 1 0 1.276476 1.383267 -0.297729 8 1 0 2.389911 0.006119 -0.727102 9 6 0 -0.343578 0.200828 1.375845 10 1 0 -0.474819 1.155364 1.853501 11 6 0 0.936878 -0.302232 1.260498 12 1 0 1.757124 0.147494 1.784364 13 1 0 1.087806 -1.294034 0.892428 14 6 0 -1.403175 -0.353164 0.682534 15 1 0 -1.354431 -1.383737 0.389316 16 1 0 -2.387398 0.065785 0.770383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075318 0.000000 3 C 1.381963 2.123791 0.000000 4 H 2.136574 2.455458 1.073309 0.000000 5 H 2.122549 3.060588 1.072415 1.819602 0.000000 6 C 1.379975 2.115106 2.407098 3.377955 2.674008 7 H 2.124372 3.060665 2.664727 3.728024 2.486187 8 H 2.140974 2.453258 3.381730 4.267654 3.733208 9 C 2.865611 3.593759 2.719943 3.502420 2.738964 10 H 3.598527 4.468028 3.287184 4.110937 2.942208 11 C 2.697629 3.234462 3.205879 4.070950 3.449344 12 H 3.470415 4.034979 4.080032 5.024064 4.164314 13 H 2.617613 2.783619 3.353787 4.053396 3.891926 14 C 2.711648 3.276097 2.108819 2.520654 2.387402 15 H 2.726885 2.925484 2.383914 2.521292 3.036686 16 H 3.494231 4.100955 2.518288 2.680019 2.522464 6 7 8 9 10 6 C 0.000000 7 H 1.068714 0.000000 8 H 1.072128 1.822261 0.000000 9 C 2.688174 2.612200 3.454310 0.000000 10 H 3.230343 2.783302 4.023301 1.075415 0.000000 11 C 2.099929 2.320411 2.481318 1.380559 2.114031 12 H 2.493682 2.468455 2.593813 2.140720 2.449929 13 H 2.315769 2.935985 2.451275 2.125362 3.060230 14 C 3.190603 3.340156 4.062469 1.382148 2.123361 15 H 3.434014 3.879435 4.147069 2.122712 3.060161 16 H 4.055391 4.037400 5.006865 2.135888 2.453219 11 12 13 14 15 11 C 0.000000 12 H 1.072144 0.000000 13 H 1.068609 1.822509 0.000000 14 C 2.410910 3.384106 2.671007 0.000000 15 H 2.679312 3.737994 2.495134 1.072582 0.000000 16 H 3.380305 4.267539 3.733770 1.073280 1.820259 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 1.402381 0.077005 0.284913 2 1 0 1.833202 0.123831 1.269042 3 6 0 1.086491 -1.156622 -0.251929 4 1 0 1.430583 -2.058324 0.217675 5 1 0 0.857390 -1.228931 -1.297089 6 6 0 0.945629 1.246069 -0.288671 7 1 0 0.614485 1.245349 -1.304787 8 1 0 1.172326 2.200856 0.143127 9 6 0 -1.403076 -0.061536 -0.282490 10 1 0 -1.842868 -0.060986 -1.263867 11 6 0 -1.071823 1.151952 0.286423 12 1 0 -1.402045 2.074941 -0.147785 13 1 0 -0.737692 1.190620 1.300714 14 6 0 -0.958742 -1.256063 0.252305 15 1 0 -0.719778 -1.304447 1.296809 16 1 0 -1.210758 -2.187744 -0.217149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6028184 3.9334875 2.4403037 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2095433046 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000094 0.000009 0.008562 Ang= -0.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724535. 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(RHF) = -231.612480910 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0015 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 0.006836186 0.007099835 -0.012479864 2 1 -0.000764250 -0.000661132 0.000582005 3 6 -0.002162721 -0.001356764 0.014909797 4 1 -0.000160278 0.001151872 -0.001543726 5 1 -0.000581556 0.001291008 -0.006545938 6 6 -0.007072938 -0.003443740 0.011023017 7 1 0.005178194 0.006367771 -0.010609674 8 1 0.001525174 0.001977191 -0.003095118 9 6 0.000346657 -0.006711797 0.014769074 10 1 -0.000481290 0.000685980 -0.001014214 11 6 -0.003037647 0.003142847 -0.014131563 12 1 0.000158856 -0.001659758 0.002909531 13 1 -0.000124853 -0.006381016 0.012039896 14 6 0.004889274 0.001193179 -0.013941811 15 1 -0.003683488 -0.001345861 0.005680678 16 1 -0.000865319 -0.001349616 0.001447911 ------------------------------------------------------------------- Cartesian Forces: Max 0.014909797 RMS 0.006230938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006574958 RMS 0.002678333 Search for a saddle point. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.19845 0.00953 0.00955 0.01040 0.01470 Eigenvalues --- 0.01507 0.01690 0.01827 0.02113 0.02692 Eigenvalues --- 0.03784 0.04142 0.04857 0.06079 0.06965 Eigenvalues --- 0.07186 0.09044 0.11730 0.12257 0.12341 Eigenvalues --- 0.13346 0.14164 0.14322 0.16130 0.16206 Eigenvalues --- 0.18046 0.25728 0.32234 0.34245 0.35178 Eigenvalues --- 0.36768 0.38026 0.39309 0.39387 0.39918 Eigenvalues --- 0.40032 0.40366 0.40512 0.48667 0.54508 Eigenvalues --- 0.65155 0.95652 Eigenvectors required to have negative eigenvalues: R15 R2 R3 D13 R14 1 -0.24788 -0.23896 0.23101 0.22403 0.21996 R8 D4 D33 D30 D16 1 -0.21963 -0.21461 0.21111 -0.20154 -0.19898 RFO step: Lambda0=5.816606263D-04 Lambda=-1.16677277D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.04732044 RMS(Int)= 0.00291560 Iteration 2 RMS(Cart)= 0.00216465 RMS(Int)= 0.00153551 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00153550 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00153550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03206 0.00021 0.00000 0.00010 0.00010 2.03216 R2 2.61153 0.00356 0.00000 0.00262 0.00262 2.61416 R3 2.60777 -0.00300 0.00000 0.00980 0.00980 2.61758 R4 2.02826 0.00037 0.00000 0.00221 0.00221 2.03047 R5 2.02657 -0.00026 0.00000 0.00146 0.00146 2.02803 R6 2.01958 -0.00215 0.00000 0.00081 0.00182 2.02140 R7 2.02603 0.00048 0.00000 0.00051 0.00019 2.02622 R8 3.96829 -0.00073 0.00000 -0.12649 -0.12698 3.84132 R9 4.37617 0.00521 0.00000 0.09376 0.09240 4.46857 R10 4.38494 0.00542 0.00000 0.09233 0.09091 4.47585 R11 4.66470 0.00182 0.00000 0.06858 0.06984 4.73455 R12 4.63224 0.00237 0.00000 0.08818 0.08936 4.72160 R13 2.03224 0.00022 0.00000 -0.00004 -0.00004 2.03220 R14 2.60888 -0.00235 0.00000 0.00882 0.00882 2.61770 R15 2.61188 0.00376 0.00000 0.00226 0.00226 2.61414 R16 2.02606 0.00085 0.00000 0.00047 0.00007 2.02613 R17 2.01938 -0.00203 0.00000 0.00097 0.00202 2.02140 R18 2.02689 -0.00043 0.00000 0.00129 0.00129 2.02818 R19 2.02821 0.00039 0.00000 0.00230 0.00230 2.03050 A1 2.07827 0.00227 0.00000 -0.00371 -0.00453 2.07374 A2 2.06703 0.00270 0.00000 -0.00430 -0.00511 2.06192 A3 2.11661 -0.00542 0.00000 -0.00618 -0.00697 2.10964 A4 2.10214 -0.00090 0.00000 -0.01226 -0.01332 2.08882 A5 2.08015 0.00005 0.00000 -0.00263 -0.00368 2.07647 A6 2.02445 -0.00163 0.00000 -0.01734 -0.01854 2.00591 A7 2.09114 -0.00141 0.00000 -0.01009 -0.01532 2.07582 A8 2.11421 0.00230 0.00000 -0.01382 -0.01659 2.09762 A9 1.73776 0.00004 0.00000 0.01809 0.01728 1.75503 A10 1.50579 0.00274 0.00000 0.04288 0.04325 1.54904 A11 2.03649 -0.00195 0.00000 -0.02227 -0.02725 2.00924 A12 2.01231 0.00268 0.00000 0.10224 0.10063 2.11294 A13 1.70395 -0.00059 0.00000 0.02324 0.02304 1.72698 A14 1.37683 -0.00181 0.00000 -0.07907 -0.07966 1.29717 A15 2.06432 0.00253 0.00000 -0.00172 -0.00251 2.06181 A16 2.07717 0.00202 0.00000 -0.00206 -0.00286 2.07431 A17 2.12126 -0.00492 0.00000 -0.00992 -0.01070 2.11056 A18 1.72851 0.00116 0.00000 0.02544 0.02489 1.75340 A19 1.71773 -0.00131 0.00000 0.01276 0.01234 1.73007 A20 1.49789 0.00364 0.00000 0.05073 0.05086 1.54875 A21 2.00667 0.00247 0.00000 0.10265 0.10110 2.10777 A22 2.11286 0.00220 0.00000 -0.01131 -0.01401 2.09886 A23 2.09206 -0.00101 0.00000 -0.01147 -0.01671 2.07535 A24 2.03707 -0.00233 0.00000 -0.02266 -0.02736 2.00971 A25 1.37996 -0.00156 0.00000 -0.07897 -0.07945 1.30051 A26 2.07992 0.00007 0.00000 -0.00332 -0.00441 2.07551 A27 2.10076 -0.00093 0.00000 -0.01147 -0.01255 2.08821 A28 2.02540 -0.00175 0.00000 -0.01809 -0.01932 2.00608 D1 -0.19955 -0.00233 0.00000 -0.07096 -0.07069 -0.27024 D2 -2.91483 0.00463 0.00000 0.01852 0.01830 -2.89653 D3 -3.11751 -0.00038 0.00000 0.00306 0.00328 -3.11423 D4 0.45039 0.00657 0.00000 0.09254 0.09227 0.54266 D5 3.02273 -0.00213 0.00000 -0.10782 -0.10743 2.91530 D6 0.19619 0.00217 0.00000 0.06726 0.06665 0.26284 D7 -1.63669 0.00209 0.00000 0.03153 0.03300 -1.60369 D8 -1.21591 0.00238 0.00000 0.03611 0.03470 -1.18120 D9 -0.34109 -0.00411 0.00000 -0.18131 -0.18084 -0.52194 D10 3.11554 0.00019 0.00000 -0.00623 -0.00676 3.10879 D11 1.28267 0.00011 0.00000 -0.04196 -0.04041 1.24226 D12 1.70345 0.00040 0.00000 -0.03738 -0.03871 1.66474 D13 2.13617 0.00176 0.00000 0.07080 0.07057 2.20674 D14 -1.30680 -0.00160 0.00000 -0.09531 -0.09324 -1.40003 D15 0.37624 -0.00277 0.00000 -0.04767 -0.04917 0.32707 D16 -1.00747 0.00584 0.00000 0.04794 0.04569 -0.96178 D17 3.12062 0.00358 0.00000 0.04896 0.04929 -3.11328 D18 3.12063 0.00358 0.00000 0.05078 0.05109 -3.11146 D19 0.96554 0.00132 0.00000 0.05180 0.05469 1.02023 D20 -1.64969 0.00244 0.00000 0.03845 0.03999 -1.60971 D21 -1.22936 0.00255 0.00000 0.04312 0.04166 -1.18770 D22 0.19328 0.00235 0.00000 0.06720 0.06667 0.25995 D23 3.02049 -0.00234 0.00000 -0.10545 -0.10513 2.91536 D24 1.27382 0.00076 0.00000 -0.03382 -0.03222 1.24160 D25 1.69416 0.00087 0.00000 -0.02915 -0.03055 1.66361 D26 3.11680 0.00067 0.00000 -0.00507 -0.00554 3.11126 D27 -0.33917 -0.00402 0.00000 -0.17772 -0.17734 -0.51652 D28 -2.91110 0.00493 0.00000 0.01932 0.01910 -2.89200 D29 -0.19732 -0.00235 0.00000 -0.07161 -0.07132 -0.26864 D30 0.45013 0.00657 0.00000 0.09207 0.09178 0.54191 D31 -3.11928 -0.00071 0.00000 0.00114 0.00136 -3.11792 D32 0.37986 -0.00304 0.00000 -0.04988 -0.05156 0.32830 D33 2.12635 0.00271 0.00000 0.07724 0.07686 2.20321 D34 -1.31633 -0.00099 0.00000 -0.08621 -0.08420 -1.40053 Item Value Threshold Converged? Maximum Force 0.006575 0.000450 NO RMS Force 0.002678 0.000300 NO Maximum Displacement 0.175863 0.001800 NO RMS Displacement 0.047067 0.001200 NO Predicted change in Energy=-6.793226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346904 -0.181434 -1.362058 2 1 0 0.496280 -1.150246 -1.804229 3 6 0 -0.943351 0.299958 -1.231031 4 1 0 -1.742149 -0.162361 -1.781202 5 1 0 -1.090239 1.339321 -1.007694 6 6 0 1.389892 0.374990 -0.640087 7 1 0 1.340997 1.409925 -0.374128 8 1 0 2.380374 -0.026243 -0.727434 9 6 0 -0.352794 0.181503 1.359692 10 1 0 -0.499644 1.148373 1.806982 11 6 0 0.944023 -0.287630 1.229179 12 1 0 1.744036 0.178207 1.770056 13 1 0 1.099268 -1.317547 0.985491 14 6 0 -1.389820 -0.386049 0.641294 15 1 0 -1.339510 -1.429064 0.393324 16 1 0 -2.384266 0.008297 0.741846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075372 0.000000 3 C 1.383352 2.122306 0.000000 4 H 2.130771 2.446837 1.074479 0.000000 5 H 2.122180 3.057687 1.073187 1.810621 0.000000 6 C 1.385163 2.116628 2.408083 3.376473 2.686283 7 H 2.120531 3.051755 2.680402 3.736004 2.513423 8 H 2.135845 2.443907 3.377449 4.257247 3.740115 9 C 2.833589 3.536224 2.659819 3.451632 2.736583 10 H 3.539469 4.395038 3.185311 4.017076 2.882302 11 C 2.661266 3.185301 3.155958 4.036534 3.433481 12 H 3.448400 4.012131 4.030309 4.988076 4.134875 13 H 2.714368 2.859042 3.420758 4.130702 3.978150 14 C 2.659229 3.181502 2.043414 2.458182 2.405372 15 H 2.735313 2.876996 2.405200 2.548571 3.112707 16 H 3.452781 4.015254 2.460395 2.609062 2.550886 6 7 8 9 10 6 C 0.000000 7 H 1.069679 0.000000 8 H 1.072227 1.807680 0.000000 9 C 2.659606 2.717367 3.445208 0.000000 10 H 3.186944 2.865940 4.012167 1.075393 0.000000 11 C 2.032736 2.368517 2.441261 1.385227 2.116633 12 H 2.443958 2.505414 2.585379 2.136610 2.444726 13 H 2.364666 3.057139 2.498561 2.120298 3.051578 14 C 3.154032 3.422567 4.027063 1.383342 2.122661 15 H 3.431062 3.979191 4.130562 2.121652 3.057284 16 H 4.035897 4.133708 4.986157 2.130402 2.446648 11 12 13 14 15 11 C 0.000000 12 H 1.072181 0.000000 13 H 1.069679 1.807912 0.000000 14 C 2.408759 3.378393 2.679873 0.000000 15 H 2.686271 3.739916 2.512118 1.073266 0.000000 16 H 3.376770 4.257811 3.735269 1.074496 1.810798 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 1.386974 0.009844 0.290207 2 1 0 1.775511 0.015158 1.292920 3 6 0 0.997324 -1.194631 -0.267534 4 1 0 1.309391 -2.116999 0.186732 5 1 0 0.826989 -1.246515 -1.325847 6 6 0 0.972354 1.213296 -0.256118 7 1 0 0.783124 1.266460 -1.307584 8 1 0 1.256190 2.139885 0.202728 9 6 0 -1.386440 -0.014889 -0.290128 10 1 0 -1.779503 -0.016615 -1.291112 11 6 0 -0.994816 1.196530 0.255718 12 1 0 -1.297319 2.118015 -0.201371 13 1 0 -0.802078 1.252080 1.306422 14 6 0 -0.974760 -1.212117 0.267366 15 1 0 -0.803266 -1.259964 1.325762 16 1 0 -1.272852 -2.139697 -0.185710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931967 4.0708732 2.4946270 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4391411483 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 -0.000607 0.005321 0.020782 Ang= -2.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724691. 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(RHF) = -231.617962751 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0014 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 0.005455725 0.002630268 -0.010831536 2 1 -0.000930531 -0.000526337 0.000231881 3 6 -0.000713296 -0.003657516 0.004084779 4 1 -0.000080589 0.000854236 -0.001474982 5 1 -0.000955301 0.000366067 -0.001544053 6 6 -0.004576195 -0.002810797 0.005005157 7 1 0.002358140 0.003769024 -0.002722985 8 1 0.001981656 0.000336582 -0.002419406 9 6 -0.000109508 -0.002483721 0.012713419 10 1 -0.000743723 0.000516569 -0.000802264 11 6 -0.002239737 0.002552439 -0.007245870 12 1 0.000589185 -0.000140830 0.002992582 13 1 0.001049841 -0.003713074 0.003845404 14 6 0.001214453 0.003538829 -0.003794379 15 1 -0.001608934 -0.000390719 0.000844770 16 1 -0.000691185 -0.000841021 0.001117485 ------------------------------------------------------------------- Cartesian Forces: Max 0.012713419 RMS 0.003504988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006415532 RMS 0.002425837 Search for a saddle point. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19956 0.00890 0.00952 0.01039 0.01496 Eigenvalues --- 0.01572 0.01661 0.01930 0.02250 0.02680 Eigenvalues --- 0.03727 0.04118 0.05064 0.05928 0.06829 Eigenvalues --- 0.06958 0.08830 0.11917 0.12220 0.12387 Eigenvalues --- 0.13183 0.13893 0.14467 0.16076 0.16418 Eigenvalues --- 0.18099 0.25682 0.31661 0.34053 0.35181 Eigenvalues --- 0.36742 0.37808 0.39308 0.39399 0.39917 Eigenvalues --- 0.40032 0.40366 0.40517 0.48648 0.54572 Eigenvalues --- 0.65109 0.94827 Eigenvectors required to have negative eigenvalues: R15 D13 R2 R8 R3 1 0.24410 -0.24025 0.23524 0.23451 -0.23013 D33 R14 D16 A3 D4 1 -0.22804 -0.21896 0.19682 -0.19656 0.19128 RFO step: Lambda0=4.267828924D-04 Lambda=-4.36562687D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04231258 RMS(Int)= 0.00140726 Iteration 2 RMS(Cart)= 0.00207222 RMS(Int)= 0.00089939 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00089939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03216 0.00025 0.00000 0.00075 0.00075 2.03291 R2 2.61416 0.00088 0.00000 0.01636 0.01636 2.63052 R3 2.61758 0.00301 0.00000 0.00236 0.00236 2.61994 R4 2.03047 0.00045 0.00000 0.00260 0.00260 2.03307 R5 2.02803 0.00016 0.00000 0.00183 0.00183 2.02986 R6 2.02140 0.00311 0.00000 0.00802 0.00786 2.02927 R7 2.02622 0.00024 0.00000 0.00915 0.00904 2.03526 R8 3.84132 0.00509 0.00000 0.02929 0.02908 3.87040 R9 4.46857 0.00161 0.00000 0.06377 0.06336 4.53193 R10 4.47585 0.00156 0.00000 0.05257 0.05221 4.52806 R11 4.73455 0.00094 0.00000 0.15242 0.15297 4.88751 R12 4.72160 0.00105 0.00000 0.16747 0.16800 4.88960 R13 2.03220 0.00023 0.00000 0.00070 0.00070 2.03290 R14 2.61770 0.00288 0.00000 0.00201 0.00201 2.61971 R15 2.61414 0.00082 0.00000 0.01625 0.01625 2.63039 R16 2.02613 0.00028 0.00000 0.00919 0.00909 2.03522 R17 2.02140 0.00309 0.00000 0.00840 0.00825 2.02965 R18 2.02818 0.00011 0.00000 0.00159 0.00159 2.02977 R19 2.03050 0.00044 0.00000 0.00261 0.00261 2.03311 A1 2.07374 -0.00282 0.00000 -0.01603 -0.01666 2.05708 A2 2.06192 -0.00098 0.00000 -0.00072 -0.00149 2.06043 A3 2.10964 0.00372 0.00000 -0.00099 -0.00166 2.10797 A4 2.08882 -0.00089 0.00000 -0.02069 -0.02235 2.06647 A5 2.07647 0.00092 0.00000 -0.00958 -0.01124 2.06522 A6 2.00591 -0.00104 0.00000 -0.01871 -0.02072 1.98519 A7 2.07582 0.00188 0.00000 -0.01377 -0.01515 2.06068 A8 2.09762 -0.00470 0.00000 -0.03008 -0.03264 2.06498 A9 1.75503 0.00632 0.00000 0.03408 0.03453 1.78957 A10 1.54904 0.00424 0.00000 0.03348 0.03413 1.58316 A11 2.00924 0.00101 0.00000 -0.00543 -0.00753 2.00171 A12 2.11294 -0.00194 0.00000 0.00733 0.00725 2.12019 A13 1.72698 0.00011 0.00000 0.05798 0.05832 1.78530 A14 1.29717 0.00174 0.00000 -0.00680 -0.00742 1.28975 A15 2.06181 -0.00089 0.00000 -0.00180 -0.00269 2.05912 A16 2.07431 -0.00275 0.00000 -0.01653 -0.01728 2.05703 A17 2.11056 0.00353 0.00000 -0.00048 -0.00127 2.10929 A18 1.75340 0.00642 0.00000 0.03345 0.03393 1.78733 A19 1.73007 0.00004 0.00000 0.05668 0.05707 1.78715 A20 1.54875 0.00425 0.00000 0.03172 0.03236 1.58111 A21 2.10777 -0.00188 0.00000 0.01505 0.01497 2.12274 A22 2.09886 -0.00480 0.00000 -0.03249 -0.03503 2.06383 A23 2.07535 0.00205 0.00000 -0.01365 -0.01525 2.06010 A24 2.00971 0.00093 0.00000 -0.00477 -0.00716 2.00256 A25 1.30051 0.00173 0.00000 -0.01253 -0.01321 1.28730 A26 2.07551 0.00104 0.00000 -0.00739 -0.00890 2.06661 A27 2.08821 -0.00083 0.00000 -0.02051 -0.02202 2.06619 A28 2.00608 -0.00112 0.00000 -0.01931 -0.02114 1.98494 D1 -0.27024 -0.00148 0.00000 -0.06302 -0.06230 -0.33254 D2 -2.89653 0.00097 0.00000 0.04678 0.04651 -2.85003 D3 -3.11423 -0.00100 0.00000 0.00508 0.00535 -3.10887 D4 0.54266 0.00145 0.00000 0.11488 0.11416 0.65682 D5 2.91530 -0.00151 0.00000 -0.04011 -0.03932 2.87598 D6 0.26284 0.00230 0.00000 0.07335 0.07214 0.33498 D7 -1.60369 -0.00030 0.00000 -0.00857 -0.00842 -1.61211 D8 -1.18120 -0.00035 0.00000 -0.01418 -0.01369 -1.19489 D9 -0.52194 -0.00231 0.00000 -0.11030 -0.10961 -0.63155 D10 3.10879 0.00150 0.00000 0.00317 0.00185 3.11063 D11 1.24226 -0.00109 0.00000 -0.07875 -0.07872 1.16354 D12 1.66474 -0.00115 0.00000 -0.08437 -0.08399 1.58076 D13 2.20674 0.00602 0.00000 0.02934 0.02911 2.23585 D14 -1.40003 0.00082 0.00000 -0.08516 -0.08517 -1.48521 D15 0.32707 0.00007 0.00000 -0.01205 -0.01204 0.31503 D16 -0.96178 -0.00572 0.00000 0.00220 0.00310 -0.95868 D17 -3.11328 -0.00263 0.00000 0.00780 0.00797 -3.10531 D18 -3.11146 -0.00271 0.00000 0.00475 0.00473 -3.10673 D19 1.02023 0.00037 0.00000 0.01036 0.00960 1.02983 D20 -1.60971 -0.00018 0.00000 -0.00349 -0.00332 -1.61303 D21 -1.18770 -0.00025 0.00000 -0.00813 -0.00765 -1.19534 D22 0.25995 0.00236 0.00000 0.07565 0.07436 0.33431 D23 2.91536 -0.00153 0.00000 -0.04213 -0.04128 2.87408 D24 1.24160 -0.00109 0.00000 -0.07920 -0.07913 1.16247 D25 1.66361 -0.00116 0.00000 -0.08384 -0.08346 1.58015 D26 3.11126 0.00145 0.00000 -0.00006 -0.00145 3.10981 D27 -0.51652 -0.00244 0.00000 -0.11784 -0.11710 -0.63361 D28 -2.89200 0.00085 0.00000 0.04080 0.04058 -2.85142 D29 -0.26864 -0.00139 0.00000 -0.06465 -0.06396 -0.33261 D30 0.54191 0.00146 0.00000 0.11462 0.11394 0.65585 D31 -3.11792 -0.00078 0.00000 0.00917 0.00939 -3.10853 D32 0.32830 0.00002 0.00000 -0.01278 -0.01266 0.31564 D33 2.20321 0.00613 0.00000 0.03205 0.03187 2.23508 D34 -1.40053 0.00085 0.00000 -0.08729 -0.08729 -1.48782 Item Value Threshold Converged? Maximum Force 0.006416 0.000450 NO RMS Force 0.002426 0.000300 NO Maximum Displacement 0.123584 0.001800 NO RMS Displacement 0.043372 0.001200 NO Predicted change in Energy=-2.408437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367744 -0.165212 -1.407045 2 1 0 0.526370 -1.125498 -1.865265 3 6 0 -0.945004 0.264825 -1.235414 4 1 0 -1.716796 -0.200196 -1.823255 5 1 0 -1.118654 1.306697 -1.040067 6 6 0 1.395510 0.372716 -0.647790 7 1 0 1.347288 1.416288 -0.399262 8 1 0 2.391871 -0.009619 -0.792831 9 6 0 -0.353538 0.164997 1.409958 10 1 0 -0.497681 1.126034 1.871372 11 6 0 0.946151 -0.285898 1.238774 12 1 0 1.724138 0.164124 1.832180 13 1 0 1.094496 -1.326414 1.017651 14 6 0 -1.395075 -0.351962 0.644809 15 1 0 -1.383641 -1.399430 0.407351 16 1 0 -2.383180 0.048549 0.788834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075768 0.000000 3 C 1.392011 2.120059 0.000000 4 H 2.125973 2.426879 1.075855 0.000000 5 H 2.123810 3.050021 1.074157 1.800523 0.000000 6 C 1.386412 2.117143 2.415564 3.375855 2.710576 7 H 2.115721 3.046925 2.698078 3.745583 2.550199 8 H 2.120981 2.423922 3.377268 4.240194 3.757340 9 C 2.926567 3.628595 2.712525 3.527819 2.809182 10 H 3.628264 4.481131 3.254828 4.110402 2.982403 11 C 2.710992 3.242870 3.162494 4.058898 3.463076 12 H 3.527158 4.094982 4.067505 5.033385 4.199612 13 H 2.784908 2.945224 3.430438 4.152407 4.008181 14 C 2.711551 3.254348 2.029342 2.493568 2.380413 15 H 2.807610 2.981269 2.379248 2.554361 3.080317 16 H 3.526353 4.109515 2.492530 2.707204 2.554768 6 7 8 9 10 6 C 0.000000 7 H 1.073841 0.000000 8 H 1.077011 1.810873 0.000000 9 C 2.708624 2.780614 3.524208 0.000000 10 H 3.240037 2.940058 4.091113 1.075765 0.000000 11 C 2.048126 2.396144 2.508756 1.386291 2.116219 12 H 2.510330 2.586361 2.714174 2.120144 2.421422 13 H 2.398196 3.097412 2.587465 2.115423 3.046041 14 C 3.159641 3.425981 4.065092 1.391940 2.119963 15 H 3.460852 4.004605 4.198393 2.124562 3.050614 16 H 4.055548 4.147129 5.030524 2.125747 2.426514 11 12 13 14 15 11 C 0.000000 12 H 1.076993 0.000000 13 H 1.074046 1.811521 0.000000 14 C 2.416298 3.377230 2.699357 0.000000 15 H 2.712775 3.759405 2.553225 1.074106 0.000000 16 H 3.376203 4.239339 3.746614 1.075874 1.800348 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 1.439471 0.018675 0.263835 2 1 0 1.856073 0.029868 1.255599 3 6 0 0.997090 -1.200296 -0.242232 4 1 0 1.356820 -2.105136 0.215287 5 1 0 0.837576 -1.284878 -1.301106 6 6 0 0.977792 1.215101 -0.262999 7 1 0 0.795922 1.264910 -1.320155 8 1 0 1.324113 2.134765 0.177720 9 6 0 -1.439108 -0.007698 -0.263308 10 1 0 -1.855395 -0.004045 -1.255257 11 6 0 -1.001601 1.197930 0.262858 12 1 0 -1.366305 2.109546 -0.179705 13 1 0 -0.822864 1.251925 1.320550 14 6 0 -0.973492 -1.218117 0.242248 15 1 0 -0.811171 -1.301197 1.300764 16 1 0 -1.315682 -2.129335 -0.216111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6074158 3.9357457 2.4279955 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8037053999 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000046 -0.004370 -0.000232 Ang= 0.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724581. 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(RHF) = -231.618385204 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0018 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 -0.001676505 -0.004799493 0.006438503 2 1 0.000223324 -0.000232173 -0.000378756 3 6 -0.000628482 0.005014706 0.002436684 4 1 -0.001208579 -0.000570247 0.001757060 5 1 -0.000422105 0.000415062 -0.000627714 6 6 -0.000422442 0.004013341 -0.003319296 7 1 0.002030250 0.000030442 0.000676999 8 1 -0.000323697 0.000687732 0.003092308 9 6 0.001088731 0.004887720 -0.006425522 10 1 -0.000124227 0.000260439 0.000428851 11 6 -0.001995985 -0.004396394 0.002671409 12 1 0.001349501 -0.000697927 -0.002967112 13 1 0.002222166 0.000307076 0.000260744 14 6 0.000713951 -0.004892925 -0.002485726 15 1 -0.000559177 -0.000508825 0.000502370 16 1 -0.000266725 0.000481465 -0.002060803 ------------------------------------------------------------------- Cartesian Forces: Max 0.006438503 RMS 0.002483121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010680555 RMS 0.004085210 Search for a saddle point. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20909 0.00589 0.00952 0.01204 0.01485 Eigenvalues --- 0.01513 0.01638 0.01889 0.02222 0.02659 Eigenvalues --- 0.03641 0.04111 0.05152 0.05813 0.06726 Eigenvalues --- 0.07147 0.08721 0.12160 0.12187 0.12486 Eigenvalues --- 0.13089 0.13691 0.14793 0.15962 0.17018 Eigenvalues --- 0.19812 0.25663 0.31578 0.34010 0.35272 Eigenvalues --- 0.36695 0.38033 0.39308 0.39498 0.39917 Eigenvalues --- 0.40032 0.40366 0.40530 0.48631 0.54573 Eigenvalues --- 0.65078 0.95028 Eigenvectors required to have negative eigenvalues: R15 R2 D4 R8 D13 1 0.24318 0.23461 0.22614 0.22493 -0.22261 R3 D30 R14 D33 D16 1 -0.22239 0.21393 -0.21134 -0.20968 0.19903 RFO step: Lambda0=1.696453238D-03 Lambda=-4.24936696D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03974530 RMS(Int)= 0.00087091 Iteration 2 RMS(Cart)= 0.00123156 RMS(Int)= 0.00052033 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00052033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00040 0.00000 0.00009 0.00009 2.03300 R2 2.63052 0.00407 0.00000 -0.00516 -0.00516 2.62536 R3 2.61994 -0.00245 0.00000 0.01099 0.01099 2.63093 R4 2.03307 0.00015 0.00000 0.00173 0.00173 2.03480 R5 2.02986 0.00036 0.00000 0.00098 0.00098 2.03084 R6 2.02927 -0.00262 0.00000 0.00350 0.00381 2.03308 R7 2.03526 0.00161 0.00000 -0.00491 -0.00553 2.02973 R8 3.87040 -0.00808 0.00000 -0.08087 -0.08098 3.78941 R9 4.53193 0.00050 0.00000 0.03865 0.03800 4.56993 R10 4.52806 0.00064 0.00000 0.03968 0.03904 4.56709 R11 4.88751 -0.00062 0.00000 0.00001 0.00080 4.88832 R12 4.88960 -0.00059 0.00000 0.00737 0.00813 4.89773 R13 2.03290 0.00043 0.00000 0.00005 0.00005 2.03295 R14 2.61971 -0.00197 0.00000 0.01099 0.01099 2.63070 R15 2.63039 0.00413 0.00000 -0.00561 -0.00561 2.62478 R16 2.03522 0.00168 0.00000 -0.00483 -0.00547 2.02975 R17 2.02965 -0.00266 0.00000 0.00366 0.00400 2.03366 R18 2.02977 0.00038 0.00000 0.00108 0.00108 2.03085 R19 2.03311 0.00015 0.00000 0.00164 0.00164 2.03475 A1 2.05708 0.00522 0.00000 0.00809 0.00808 2.06516 A2 2.06043 0.00423 0.00000 0.00178 0.00178 2.06221 A3 2.10797 -0.01006 0.00000 -0.01219 -0.01220 2.09577 A4 2.06647 0.00187 0.00000 0.01622 0.01583 2.08230 A5 2.06522 -0.00004 0.00000 0.01729 0.01690 2.08212 A6 1.98519 -0.00083 0.00000 -0.00745 -0.00791 1.97728 A7 2.06068 -0.00062 0.00000 0.02031 0.02017 2.08084 A8 2.06498 0.00844 0.00000 0.00791 0.00765 2.07263 A9 1.78957 -0.01068 0.00000 -0.02078 -0.02201 1.76756 A10 1.58316 -0.00624 0.00000 -0.01033 -0.01097 1.57219 A11 2.00171 -0.00461 0.00000 -0.04605 -0.04595 1.95576 A12 2.12019 0.00408 0.00000 0.05494 0.05410 2.17430 A13 1.78530 -0.00034 0.00000 -0.01114 -0.01062 1.77468 A14 1.28975 -0.00311 0.00000 -0.05216 -0.05204 1.23771 A15 2.05912 0.00429 0.00000 0.00260 0.00259 2.06171 A16 2.05703 0.00508 0.00000 0.00892 0.00889 2.06592 A17 2.10929 -0.00995 0.00000 -0.01503 -0.01505 2.09424 A18 1.78733 -0.01045 0.00000 -0.01780 -0.01905 1.76828 A19 1.78715 -0.00052 0.00000 -0.01721 -0.01671 1.77043 A20 1.58111 -0.00608 0.00000 -0.00832 -0.00903 1.57208 A21 2.12274 0.00402 0.00000 0.05423 0.05333 2.17607 A22 2.06383 0.00846 0.00000 0.01002 0.00975 2.07358 A23 2.06010 -0.00049 0.00000 0.02178 0.02161 2.08171 A24 2.00256 -0.00475 0.00000 -0.04765 -0.04746 1.95509 A25 1.28730 -0.00299 0.00000 -0.05060 -0.05044 1.23685 A26 2.06661 -0.00027 0.00000 0.01618 0.01578 2.08238 A27 2.06619 0.00188 0.00000 0.01779 0.01739 2.08358 A28 1.98494 -0.00075 0.00000 -0.00772 -0.00819 1.97675 D1 -0.33254 0.00138 0.00000 0.01863 0.01872 -0.31382 D2 -2.85003 -0.00001 0.00000 -0.02238 -0.02250 -2.87252 D3 -3.10887 0.00226 0.00000 0.02519 0.02531 -3.08356 D4 0.65682 0.00088 0.00000 -0.01581 -0.01591 0.64092 D5 2.87598 0.00154 0.00000 -0.02637 -0.02649 2.84949 D6 0.33498 -0.00244 0.00000 0.02007 0.02015 0.35513 D7 -1.61211 0.00128 0.00000 0.04398 0.04434 -1.56777 D8 -1.19489 0.00200 0.00000 0.04134 0.04099 -1.15390 D9 -0.63155 0.00084 0.00000 -0.03168 -0.03178 -0.66334 D10 3.11063 -0.00314 0.00000 0.01476 0.01486 3.12549 D11 1.16354 0.00059 0.00000 0.03867 0.03905 1.20259 D12 1.58076 0.00130 0.00000 0.03604 0.03570 1.61646 D13 2.23585 -0.00937 0.00000 0.02094 0.02228 2.25813 D14 -1.48521 -0.00120 0.00000 -0.00678 -0.00522 -1.49043 D15 0.31503 -0.00325 0.00000 -0.02510 -0.02566 0.28937 D16 -0.95868 0.00915 0.00000 -0.02358 -0.02312 -0.98179 D17 -3.10531 0.00428 0.00000 -0.02043 -0.01994 -3.12524 D18 -3.10673 0.00432 0.00000 -0.01935 -0.01878 -3.12551 D19 1.02983 -0.00055 0.00000 -0.01620 -0.01560 1.01423 D20 -1.61303 0.00136 0.00000 0.04915 0.04958 -1.56345 D21 -1.19534 0.00204 0.00000 0.04602 0.04569 -1.14966 D22 0.33431 -0.00243 0.00000 0.02080 0.02084 0.35516 D23 2.87408 0.00149 0.00000 -0.02271 -0.02289 2.85119 D24 1.16247 0.00073 0.00000 0.04043 0.04087 1.20334 D25 1.58015 0.00142 0.00000 0.03730 0.03699 1.61714 D26 3.10981 -0.00305 0.00000 0.01208 0.01214 3.12195 D27 -0.63361 0.00087 0.00000 -0.03143 -0.03159 -0.66520 D28 -2.85142 0.00015 0.00000 -0.02326 -0.02338 -2.87480 D29 -0.33261 0.00135 0.00000 0.01814 0.01823 -0.31437 D30 0.65585 0.00093 0.00000 -0.01327 -0.01336 0.64248 D31 -3.10853 0.00213 0.00000 0.02813 0.02825 -3.08027 D32 0.31564 -0.00334 0.00000 -0.02709 -0.02772 0.28792 D33 2.23508 -0.00918 0.00000 0.02248 0.02387 2.25895 D34 -1.48782 -0.00101 0.00000 -0.00118 0.00030 -1.48752 Item Value Threshold Converged? Maximum Force 0.010681 0.000450 NO RMS Force 0.004085 0.000300 NO Maximum Displacement 0.154567 0.001800 NO RMS Displacement 0.040647 0.001200 NO Predicted change in Energy=-1.380028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353542 -0.168521 -1.373075 2 1 0 0.506230 -1.141560 -1.805817 3 6 0 -0.950320 0.279379 -1.201526 4 1 0 -1.746841 -0.194610 -1.749543 5 1 0 -1.127393 1.322132 -1.011170 6 6 0 1.386278 0.385722 -0.621698 7 1 0 1.374778 1.440644 -0.410798 8 1 0 2.383992 0.013053 -0.760777 9 6 0 -0.351983 0.168822 1.374771 10 1 0 -0.489316 1.143962 1.807860 11 6 0 0.948780 -0.299452 1.211399 12 1 0 1.734648 0.140722 1.796499 13 1 0 1.112559 -1.349271 1.040550 14 6 0 -1.383343 -0.366603 0.613940 15 1 0 -1.376255 -1.416008 0.382347 16 1 0 -2.375355 0.041589 0.707041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075818 0.000000 3 C 1.389280 2.122681 0.000000 4 H 2.134014 2.444629 1.076770 0.000000 5 H 2.132180 3.061041 1.074675 1.797059 0.000000 6 C 1.392227 2.123491 2.409813 3.380127 2.710552 7 H 2.135020 3.060756 2.716591 3.769722 2.575917 8 H 2.128522 2.439515 3.373845 4.252596 3.755824 9 C 2.856961 3.545388 2.647176 3.440793 2.761178 10 H 3.542791 4.390146 3.164875 4.003531 2.895827 11 C 2.655364 3.163635 3.124713 4.005564 3.446715 12 H 3.471208 4.016209 4.026963 4.980726 4.179714 13 H 2.792107 2.917633 3.454689 4.158609 4.045162 14 C 2.646552 3.166429 1.975024 2.397450 2.357609 15 H 2.762232 2.899506 2.358900 2.484774 3.082407 16 H 3.437719 4.002229 2.393720 2.546689 2.479808 6 7 8 9 10 6 C 0.000000 7 H 1.075858 0.000000 8 H 1.074085 1.782979 0.000000 9 C 2.656028 2.790608 3.474247 0.000000 10 H 3.161571 2.912955 4.016559 1.075790 0.000000 11 C 2.005271 2.416801 2.459059 1.392105 2.123048 12 H 2.455415 2.586786 2.641516 2.129007 2.439802 13 H 2.418303 3.155755 2.591766 2.135694 3.061205 14 C 3.124675 3.453036 4.028251 1.388974 2.122861 15 H 3.447597 4.044467 4.181914 2.132070 3.061404 16 H 4.004230 4.155769 4.980632 2.134500 2.446257 11 12 13 14 15 11 C 0.000000 12 H 1.074097 0.000000 13 H 1.076165 1.782844 0.000000 14 C 2.408375 3.373084 2.716093 0.000000 15 H 2.709209 3.755123 2.575243 1.074679 0.000000 16 H 3.379433 4.253102 3.769783 1.076744 1.796724 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 1.400126 0.001863 0.281526 2 1 0 1.777658 0.009373 1.288898 3 6 0 0.956966 -1.203952 -0.247358 4 1 0 1.258055 -2.126505 0.219200 5 1 0 0.813653 -1.291594 -1.308822 6 6 0 0.965414 1.205773 -0.266125 7 1 0 0.842944 1.284051 -1.332120 8 1 0 1.309682 2.125480 0.168935 9 6 0 -1.400710 -0.000747 -0.281977 10 1 0 -1.774722 0.006787 -1.290632 11 6 0 -0.967833 1.203320 0.266472 12 1 0 -1.310059 2.123355 -0.169534 13 1 0 -0.847149 1.282571 1.332908 14 6 0 -0.955017 -1.204947 0.247654 15 1 0 -0.813146 -1.292340 1.309337 16 1 0 -1.250594 -2.129039 -0.219319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5881427 4.1152331 2.5049766 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5739132929 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000052 0.003743 0.004279 Ang= -0.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724691. 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(RHF) = -231.618501379 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0016 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 0.002236343 0.001934420 -0.000795463 2 1 -0.000034040 0.000250896 -0.000198736 3 6 -0.002535009 -0.000226578 -0.001710769 4 1 0.001368047 0.000399438 -0.001813364 5 1 0.001357936 0.000227793 -0.000756978 6 6 0.001136704 -0.000552983 -0.004105758 7 1 -0.003192114 -0.001163716 0.002392783 8 1 0.001338665 -0.003107329 0.000706805 9 6 0.001994952 -0.001650388 0.001582670 10 1 -0.000204368 -0.000276922 0.000218761 11 6 -0.000324041 0.000399962 0.004185359 12 1 0.001165726 0.003137994 0.000171914 13 1 -0.001871843 0.001187996 -0.003671132 14 6 -0.003688587 -0.000043027 -0.000019229 15 1 0.000909548 -0.000138945 0.001271966 16 1 0.000342080 -0.000378612 0.002541173 ------------------------------------------------------------------- Cartesian Forces: Max 0.004185359 RMS 0.001790710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009173128 RMS 0.003212449 Search for a saddle point. Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23526 0.00268 0.00953 0.01330 0.01461 Eigenvalues --- 0.01498 0.01630 0.01866 0.02216 0.02661 Eigenvalues --- 0.03681 0.04342 0.05137 0.05743 0.06706 Eigenvalues --- 0.07998 0.08617 0.12159 0.12395 0.12862 Eigenvalues --- 0.12989 0.13586 0.15043 0.15947 0.16939 Eigenvalues --- 0.23487 0.25771 0.31169 0.33900 0.35249 Eigenvalues --- 0.36698 0.38298 0.39308 0.39768 0.39932 Eigenvalues --- 0.40032 0.40366 0.40570 0.48626 0.54584 Eigenvalues --- 0.65061 0.98395 Eigenvectors required to have negative eigenvalues: D13 R8 D33 R15 R2 1 0.24489 -0.24163 0.23430 -0.23221 -0.22430 R3 D16 R14 D4 A3 1 0.21858 -0.21583 0.20778 -0.19772 0.19168 RFO step: Lambda0=3.425224337D-04 Lambda=-2.19164448D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02743933 RMS(Int)= 0.00064016 Iteration 2 RMS(Cart)= 0.00074831 RMS(Int)= 0.00043328 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00043328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03300 -0.00015 0.00000 -0.00002 -0.00002 2.03298 R2 2.62536 -0.00058 0.00000 -0.00721 -0.00721 2.61815 R3 2.63093 0.00004 0.00000 -0.00292 -0.00292 2.62801 R4 2.03480 -0.00026 0.00000 -0.00190 -0.00190 2.03290 R5 2.03084 -0.00014 0.00000 -0.00137 -0.00137 2.02947 R6 2.03308 0.00132 0.00000 -0.00582 -0.00562 2.02745 R7 2.02973 0.00037 0.00000 0.00143 0.00095 2.03068 R8 3.78941 0.00800 0.00000 0.03692 0.03695 3.82636 R9 4.56993 0.00034 0.00000 -0.07410 -0.07450 4.49543 R10 4.56709 0.00044 0.00000 -0.06724 -0.06758 4.49951 R11 4.88832 -0.00140 0.00000 -0.10939 -0.10891 4.77940 R12 4.89773 -0.00148 0.00000 -0.12737 -0.12697 4.77075 R13 2.03295 -0.00014 0.00000 0.00004 0.00004 2.03298 R14 2.63070 0.00042 0.00000 -0.00277 -0.00277 2.62792 R15 2.62478 -0.00005 0.00000 -0.00697 -0.00697 2.61781 R16 2.02975 0.00035 0.00000 0.00165 0.00116 2.03090 R17 2.03366 0.00116 0.00000 -0.00632 -0.00604 2.02762 R18 2.03085 -0.00013 0.00000 -0.00140 -0.00140 2.02945 R19 2.03475 -0.00024 0.00000 -0.00186 -0.00186 2.03289 A1 2.06516 -0.00230 0.00000 0.00031 0.00011 2.06527 A2 2.06221 -0.00245 0.00000 -0.00136 -0.00157 2.06064 A3 2.09577 0.00571 0.00000 0.01261 0.01241 2.10818 A4 2.08230 -0.00166 0.00000 0.00072 0.00068 2.08298 A5 2.08212 -0.00160 0.00000 -0.00371 -0.00375 2.07837 A6 1.97728 0.00147 0.00000 0.01231 0.01227 1.98955 A7 2.08084 -0.00216 0.00000 0.00096 0.00051 2.08136 A8 2.07263 -0.00433 0.00000 0.00439 0.00381 2.07645 A9 1.76756 0.00907 0.00000 0.01004 0.00938 1.77694 A10 1.57219 0.00645 0.00000 0.01041 0.01022 1.58241 A11 1.95576 0.00441 0.00000 0.03603 0.03474 1.99049 A12 2.17430 -0.00351 0.00000 -0.04706 -0.04718 2.12711 A13 1.77468 -0.00157 0.00000 -0.02161 -0.02110 1.75359 A14 1.23771 0.00304 0.00000 0.05400 0.05424 1.29195 A15 2.06171 -0.00261 0.00000 -0.00122 -0.00150 2.06021 A16 2.06592 -0.00270 0.00000 -0.00017 -0.00045 2.06547 A17 2.09424 0.00637 0.00000 0.01522 0.01495 2.10918 A18 1.76828 0.00917 0.00000 0.00818 0.00751 1.77579 A19 1.77043 -0.00150 0.00000 -0.01548 -0.01500 1.75543 A20 1.57208 0.00658 0.00000 0.00938 0.00909 1.58117 A21 2.17607 -0.00350 0.00000 -0.05196 -0.05198 2.12409 A22 2.07358 -0.00439 0.00000 0.00337 0.00279 2.07638 A23 2.08171 -0.00232 0.00000 0.00224 0.00172 2.08343 A24 1.95509 0.00452 0.00000 0.03557 0.03433 1.98943 A25 1.23685 0.00304 0.00000 0.05717 0.05742 1.29428 A26 2.08238 -0.00158 0.00000 -0.00357 -0.00360 2.07878 A27 2.08358 -0.00189 0.00000 -0.00056 -0.00059 2.08299 A28 1.97675 0.00157 0.00000 0.01262 0.01259 1.98934 D1 -0.31382 -0.00077 0.00000 0.01924 0.01927 -0.29455 D2 -2.87252 0.00210 0.00000 -0.00217 -0.00216 -2.87469 D3 -3.08356 -0.00308 0.00000 -0.01477 -0.01478 -3.09834 D4 0.64092 -0.00021 0.00000 -0.03618 -0.03621 0.60471 D5 2.84949 -0.00019 0.00000 0.02261 0.02258 2.87207 D6 0.35513 0.00168 0.00000 -0.05862 -0.05847 0.29666 D7 -1.56777 -0.00059 0.00000 -0.04082 -0.04061 -1.60837 D8 -1.15390 -0.00084 0.00000 -0.02773 -0.02808 -1.18199 D9 -0.66334 0.00215 0.00000 0.05690 0.05688 -0.60645 D10 3.12549 0.00402 0.00000 -0.02433 -0.02417 3.10132 D11 1.20259 0.00175 0.00000 -0.00653 -0.00631 1.19629 D12 1.61646 0.00150 0.00000 0.00656 0.00622 1.62267 D13 2.25813 0.00762 0.00000 -0.02587 -0.02555 2.23258 D14 -1.49043 0.00301 0.00000 0.04029 0.04172 -1.44872 D15 0.28937 0.00316 0.00000 -0.00035 -0.00011 0.28926 D16 -0.98179 -0.00293 0.00000 0.03164 0.03142 -0.95037 D17 -3.12524 -0.00101 0.00000 0.03067 0.03119 -3.09405 D18 -3.12551 -0.00104 0.00000 0.03112 0.03166 -3.09386 D19 1.01423 0.00088 0.00000 0.03015 0.03143 1.04565 D20 -1.56345 -0.00070 0.00000 -0.04927 -0.04904 -1.61249 D21 -1.14966 -0.00092 0.00000 -0.03691 -0.03723 -1.18689 D22 0.35516 0.00170 0.00000 -0.06129 -0.06116 0.29399 D23 2.85119 -0.00032 0.00000 0.01973 0.01967 2.87086 D24 1.20334 0.00180 0.00000 -0.00882 -0.00857 1.19478 D25 1.61714 0.00159 0.00000 0.00355 0.00324 1.62038 D26 3.12195 0.00421 0.00000 -0.02083 -0.02069 3.10126 D27 -0.66520 0.00218 0.00000 0.06019 0.06014 -0.60506 D28 -2.87480 0.00217 0.00000 0.00311 0.00313 -2.87167 D29 -0.31437 -0.00089 0.00000 0.02314 0.02317 -0.29120 D30 0.64248 -0.00037 0.00000 -0.03723 -0.03726 0.60522 D31 -3.08027 -0.00343 0.00000 -0.01720 -0.01722 -3.09749 D32 0.28792 0.00322 0.00000 0.00156 0.00177 0.28968 D33 2.25895 0.00774 0.00000 -0.02886 -0.02848 2.23047 D34 -1.48752 0.00295 0.00000 0.03683 0.03833 -1.44920 Item Value Threshold Converged? Maximum Force 0.009173 0.000450 NO RMS Force 0.003212 0.000300 NO Maximum Displacement 0.086627 0.001800 NO RMS Displacement 0.026993 0.001200 NO Predicted change in Energy=-1.025382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352006 -0.171617 -1.383904 2 1 0 0.502231 -1.136086 -1.836228 3 6 0 -0.946214 0.286478 -1.228049 4 1 0 -1.739398 -0.176186 -1.788469 5 1 0 -1.110869 1.326139 -1.015057 6 6 0 1.392505 0.369932 -0.636853 7 1 0 1.371827 1.413483 -0.388556 8 1 0 2.381872 -0.032788 -0.753961 9 6 0 -0.357735 0.170736 1.382342 10 1 0 -0.507804 1.133810 1.837681 11 6 0 0.947673 -0.282923 1.227502 12 1 0 1.732137 0.185814 1.793098 13 1 0 1.122712 -1.320070 1.015472 14 6 0 -1.391694 -0.373034 0.637858 15 1 0 -1.363698 -1.417578 0.389896 16 1 0 -2.385551 0.023889 0.747226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075809 0.000000 3 C 1.385467 2.119331 0.000000 4 H 2.130179 2.438973 1.075764 0.000000 5 H 2.125870 3.055973 1.073952 1.802830 0.000000 6 C 1.390683 2.121127 2.413728 3.381313 2.706336 7 H 2.131501 3.058146 2.710757 3.763845 2.562014 8 H 2.129897 2.433438 3.376811 4.251545 3.756873 9 C 2.876291 3.578619 2.678403 3.476116 2.765807 10 H 3.580785 4.435110 3.210743 4.047453 2.922121 11 C 2.680792 3.211347 3.152897 4.040770 3.443218 12 H 3.482221 4.053653 4.038691 5.001022 4.155570 13 H 2.769465 2.924216 3.448890 4.166800 4.014269 14 C 2.677420 3.207850 2.028550 2.459005 2.387086 15 H 2.764493 2.918314 2.386597 2.535247 3.092863 16 H 3.474788 4.044633 2.458120 2.624365 2.535017 6 7 8 9 10 6 C 0.000000 7 H 1.072883 0.000000 8 H 1.074590 1.801502 0.000000 9 C 2.679583 2.769816 3.480037 0.000000 10 H 3.212165 2.927005 4.053120 1.075809 0.000000 11 C 2.024825 2.381038 2.458798 1.390637 2.120817 12 H 2.460470 2.529151 2.637698 2.129909 2.432697 13 H 2.378881 3.083125 2.524574 2.132796 3.058780 14 C 3.150976 3.447059 4.036425 1.385284 2.119296 15 H 3.441811 4.012978 4.153956 2.125948 3.055850 16 H 4.038456 4.163996 4.998509 2.130017 2.438637 11 12 13 14 15 11 C 0.000000 12 H 1.074708 0.000000 13 H 1.072972 1.801052 0.000000 14 C 2.414216 3.377160 2.713246 0.000000 15 H 2.707667 3.758196 2.565753 1.073937 0.000000 16 H 3.381594 4.251519 3.766442 1.075760 1.802691 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 1.411608 0.010588 0.275169 2 1 0 1.815327 0.014874 1.272344 3 6 0 0.992299 -1.196939 -0.259223 4 1 0 1.318260 -2.116032 0.194963 5 1 0 0.822828 -1.268770 -1.317284 6 6 0 0.967739 1.216663 -0.256210 7 1 0 0.797724 1.293117 -1.312773 8 1 0 1.281789 2.135346 0.204375 9 6 0 -1.411538 -0.015762 -0.274563 10 1 0 -1.818246 -0.019238 -1.270526 11 6 0 -0.991223 1.199147 0.255722 12 1 0 -1.323790 2.111211 -0.205295 13 1 0 -0.820095 1.281382 1.311762 14 6 0 -0.968802 -1.214962 0.259214 15 1 0 -0.797485 -1.284266 1.317131 16 1 0 -1.276807 -2.140037 -0.195350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887310 4.0292670 2.4673088 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7339430014 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000085 -0.001941 -0.004274 Ang= 0.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724635. 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(RHF) = -231.619201222 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0016 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 0.002594023 0.000635009 -0.001304042 2 1 -0.000218918 -0.000216837 0.000320787 3 6 -0.001190002 0.001146904 0.000644890 4 1 0.000270611 0.000097043 -0.000404434 5 1 0.000087413 0.000169791 -0.000752335 6 6 -0.002213578 -0.000863209 0.002098848 7 1 0.000119103 0.001143498 -0.001367937 8 1 0.000959859 0.000031641 -0.000366205 9 6 0.001716208 -0.000526196 0.002690850 10 1 -0.000047999 0.000253390 -0.000495188 11 6 -0.000899131 0.000757067 -0.003164234 12 1 0.000600702 0.000085105 0.000686677 13 1 -0.000702972 -0.001141796 0.001394001 14 6 -0.000877953 -0.001280446 -0.001276692 15 1 -0.000239718 -0.000178958 0.000709916 16 1 0.000042352 -0.000112005 0.000585097 ------------------------------------------------------------------- Cartesian Forces: Max 0.003164234 RMS 0.001109299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002389580 RMS 0.000821594 Search for a saddle point. Step number 9 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22738 0.00306 0.00953 0.01270 0.01497 Eigenvalues --- 0.01635 0.01663 0.02114 0.02129 0.02667 Eigenvalues --- 0.03697 0.04457 0.05078 0.05871 0.06785 Eigenvalues --- 0.08286 0.08740 0.12193 0.12404 0.12869 Eigenvalues --- 0.13100 0.13748 0.15131 0.16013 0.16904 Eigenvalues --- 0.23079 0.25764 0.31568 0.34080 0.35211 Eigenvalues --- 0.36730 0.38520 0.39308 0.39779 0.39950 Eigenvalues --- 0.40033 0.40366 0.40579 0.48639 0.54602 Eigenvalues --- 0.65091 0.99499 Eigenvectors required to have negative eigenvalues: D13 R8 R15 D33 D16 1 0.23709 -0.23645 -0.22853 0.22691 -0.22310 R2 D4 R3 D30 R14 1 -0.22090 -0.21712 0.21333 -0.20516 0.20264 RFO step: Lambda0=4.065113615D-06 Lambda=-3.16969602D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01036920 RMS(Int)= 0.00014484 Iteration 2 RMS(Cart)= 0.00011575 RMS(Int)= 0.00007482 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03298 0.00003 0.00000 0.00011 0.00011 2.03310 R2 2.61815 0.00119 0.00000 0.00827 0.00827 2.62642 R3 2.62801 -0.00106 0.00000 -0.00315 -0.00315 2.62486 R4 2.03290 -0.00003 0.00000 0.00021 0.00021 2.03311 R5 2.02947 0.00000 0.00000 0.00095 0.00095 2.03042 R6 2.02745 0.00015 0.00000 0.00326 0.00328 2.03073 R7 2.03068 0.00039 0.00000 0.00379 0.00381 2.03449 R8 3.82636 0.00068 0.00000 -0.01249 -0.01261 3.81376 R9 4.49543 0.00093 0.00000 0.03162 0.03165 4.52709 R10 4.49951 0.00097 0.00000 0.02489 0.02494 4.52445 R11 4.77940 -0.00002 0.00000 0.02746 0.02745 4.80685 R12 4.77075 0.00011 0.00000 0.04016 0.04016 4.81091 R13 2.03298 0.00002 0.00000 0.00013 0.00013 2.03312 R14 2.62792 -0.00091 0.00000 -0.00289 -0.00289 2.62504 R15 2.61781 0.00141 0.00000 0.00871 0.00871 2.62652 R16 2.03090 0.00039 0.00000 0.00336 0.00339 2.03429 R17 2.02762 0.00006 0.00000 0.00309 0.00313 2.03076 R18 2.02945 0.00000 0.00000 0.00101 0.00101 2.03045 R19 2.03289 -0.00002 0.00000 0.00023 0.00023 2.03312 A1 2.06527 0.00012 0.00000 -0.00094 -0.00101 2.06426 A2 2.06064 -0.00001 0.00000 0.00097 0.00090 2.06155 A3 2.10818 0.00001 0.00000 -0.00617 -0.00623 2.10195 A4 2.08298 -0.00050 0.00000 -0.00684 -0.00699 2.07599 A5 2.07837 -0.00017 0.00000 -0.00726 -0.00741 2.07096 A6 1.98955 0.00010 0.00000 -0.00150 -0.00168 1.98787 A7 2.08136 -0.00092 0.00000 -0.01321 -0.01326 2.06810 A8 2.07645 -0.00031 0.00000 0.00297 0.00295 2.07940 A9 1.77694 0.00190 0.00000 0.00084 0.00082 1.77776 A10 1.58241 0.00178 0.00000 -0.00451 -0.00436 1.57806 A11 1.99049 0.00039 0.00000 0.00137 0.00128 1.99177 A12 2.12711 0.00011 0.00000 0.01802 0.01791 2.14502 A13 1.75359 -0.00058 0.00000 -0.00422 -0.00427 1.74932 A14 1.29195 -0.00011 0.00000 -0.02233 -0.02236 1.26958 A15 2.06021 -0.00005 0.00000 0.00117 0.00107 2.06128 A16 2.06547 0.00006 0.00000 -0.00126 -0.00135 2.06412 A17 2.10918 0.00012 0.00000 -0.00695 -0.00704 2.10214 A18 1.77579 0.00206 0.00000 0.00277 0.00283 1.77862 A19 1.75543 -0.00064 0.00000 -0.00609 -0.00616 1.74927 A20 1.58117 0.00197 0.00000 -0.00199 -0.00184 1.57933 A21 2.12409 0.00012 0.00000 0.02290 0.02284 2.14693 A22 2.07638 -0.00032 0.00000 0.00287 0.00282 2.07920 A23 2.08343 -0.00106 0.00000 -0.01749 -0.01755 2.06587 A24 1.98943 0.00048 0.00000 0.00361 0.00348 1.99291 A25 1.29428 -0.00012 0.00000 -0.02643 -0.02642 1.26785 A26 2.07878 -0.00019 0.00000 -0.00772 -0.00789 2.07090 A27 2.08299 -0.00056 0.00000 -0.00722 -0.00739 2.07560 A28 1.98934 0.00014 0.00000 -0.00097 -0.00117 1.98817 D1 -0.29455 -0.00017 0.00000 -0.02944 -0.02939 -0.32394 D2 -2.87469 0.00091 0.00000 0.00126 0.00123 -2.87346 D3 -3.09834 -0.00059 0.00000 -0.00923 -0.00920 -3.10754 D4 0.60471 0.00049 0.00000 0.02147 0.02142 0.62613 D5 2.87207 -0.00051 0.00000 -0.00008 -0.00007 2.87200 D6 0.29666 0.00098 0.00000 0.01646 0.01645 0.31310 D7 -1.60837 0.00056 0.00000 0.01981 0.01987 -1.58850 D8 -1.18199 0.00049 0.00000 0.01295 0.01290 -1.16909 D9 -0.60645 -0.00007 0.00000 -0.02060 -0.02059 -0.62704 D10 3.10132 0.00142 0.00000 -0.00406 -0.00407 3.09725 D11 1.19629 0.00100 0.00000 -0.00071 -0.00065 1.19564 D12 1.62267 0.00093 0.00000 -0.00756 -0.00762 1.61506 D13 2.23258 0.00222 0.00000 0.01526 0.01516 2.24774 D14 -1.44872 0.00062 0.00000 0.00029 0.00026 -1.44845 D15 0.28926 0.00036 0.00000 0.01829 0.01833 0.30760 D16 -0.95037 0.00060 0.00000 -0.00674 -0.00682 -0.95719 D17 -3.09405 0.00045 0.00000 -0.00860 -0.00860 -3.10265 D18 -3.09386 0.00048 0.00000 -0.00870 -0.00873 -3.10258 D19 1.04565 0.00033 0.00000 -0.01055 -0.01051 1.03514 D20 -1.61249 0.00059 0.00000 0.02405 0.02410 -1.58839 D21 -1.18689 0.00055 0.00000 0.01863 0.01857 -1.16832 D22 0.29399 0.00104 0.00000 0.01966 0.01964 0.31363 D23 2.87086 -0.00054 0.00000 -0.00035 -0.00032 2.87054 D24 1.19478 0.00105 0.00000 0.00027 0.00032 1.19509 D25 1.62038 0.00101 0.00000 -0.00516 -0.00521 1.61517 D26 3.10126 0.00150 0.00000 -0.00412 -0.00414 3.09712 D27 -0.60506 -0.00008 0.00000 -0.02413 -0.02411 -0.62916 D28 -2.87167 0.00092 0.00000 -0.00200 -0.00203 -2.87371 D29 -0.29120 -0.00025 0.00000 -0.03320 -0.03314 -0.32434 D30 0.60522 0.00048 0.00000 0.02140 0.02134 0.62656 D31 -3.09749 -0.00069 0.00000 -0.00979 -0.00976 -3.10725 D32 0.28968 0.00037 0.00000 0.01800 0.01810 0.30778 D33 2.23047 0.00239 0.00000 0.01903 0.01887 2.24935 D34 -1.44920 0.00067 0.00000 0.00017 0.00009 -1.44911 Item Value Threshold Converged? Maximum Force 0.002390 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.037174 0.001800 NO RMS Displacement 0.010395 0.001200 NO Predicted change in Energy=-1.592793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354726 -0.168116 -1.383874 2 1 0 0.501712 -1.138349 -1.824937 3 6 0 -0.947047 0.290935 -1.221641 4 1 0 -1.735652 -0.167210 -1.792350 5 1 0 -1.104160 1.334949 -1.022141 6 6 0 1.390423 0.373476 -0.633289 7 1 0 1.362349 1.422741 -0.402952 8 1 0 2.383889 -0.025829 -0.745824 9 6 0 -0.355779 0.167766 1.383610 10 1 0 -0.503404 1.137867 1.824774 11 6 0 0.947089 -0.286084 1.221805 12 1 0 1.737928 0.179746 1.784327 13 1 0 1.103040 -1.331033 1.025358 14 6 0 -1.390047 -0.377993 0.632448 15 1 0 -1.360459 -1.426665 0.400292 16 1 0 -2.384608 0.013800 0.754395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075868 0.000000 3 C 1.389841 2.122668 0.000000 4 H 2.129914 2.439256 1.075874 0.000000 5 H 2.125654 3.056224 1.074454 1.802356 0.000000 6 C 1.389017 2.120246 2.411791 3.377589 2.701588 7 H 2.123285 3.053181 2.698990 3.749131 2.544556 8 H 2.131867 2.438191 3.379626 4.252743 3.754271 9 C 2.876908 3.568753 2.674342 3.478935 2.776694 10 H 3.568950 4.417217 3.192924 4.037976 2.916278 11 C 2.674766 3.194894 3.145017 4.036876 3.445383 12 H 3.474442 4.036382 4.032034 4.997875 4.157910 13 H 2.777903 2.919401 3.447121 4.165589 4.021373 14 C 2.674665 3.193060 2.020238 2.458357 2.398659 15 H 2.776517 2.915896 2.398276 2.556301 3.116972 16 H 3.479833 4.038718 2.459290 2.634354 2.557550 6 7 8 9 10 6 C 0.000000 7 H 1.074616 0.000000 8 H 1.076607 1.805397 0.000000 9 C 2.675709 2.778261 3.475305 0.000000 10 H 3.195771 2.919752 4.037155 1.075879 0.000000 11 C 2.018152 2.394235 2.450243 1.389109 2.120175 12 H 2.450134 2.543676 2.619387 2.131742 2.437868 13 H 2.395631 3.112970 2.545823 2.122002 3.052081 14 C 3.146078 3.448243 4.033144 1.389896 2.122642 15 H 3.446178 4.022188 4.158853 2.125678 3.056226 16 H 4.038056 4.167044 4.999079 2.129734 2.438887 11 12 13 14 15 11 C 0.000000 12 H 1.076501 0.000000 13 H 1.074630 1.805981 0.000000 14 C 2.412052 3.379663 2.697805 0.000000 15 H 2.701959 3.754478 2.543360 1.074469 0.000000 16 H 3.377664 4.252482 3.747758 1.075883 1.802556 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 1.410905 -0.007455 0.279745 2 1 0 1.796930 -0.009855 1.283972 3 6 0 0.970212 -1.210438 -0.259031 4 1 0 1.291722 -2.132263 0.193046 5 1 0 0.820873 -1.275387 -1.321071 6 6 0 0.982914 1.201314 -0.254172 7 1 0 0.835918 1.269121 -1.316526 8 1 0 1.304493 2.120444 0.205034 9 6 0 -1.411100 0.006542 -0.279445 10 1 0 -1.797390 0.008345 -1.283583 11 6 0 -0.970142 1.210878 0.254180 12 1 0 -1.282589 2.133100 -0.204882 13 1 0 -0.824112 1.275430 1.316883 14 6 0 -0.982527 -1.201138 0.258739 15 1 0 -0.833355 -1.267910 1.320706 16 1 0 -1.314059 -2.119250 -0.193676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915200 4.0381480 2.4749688 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8168370426 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000148 0.001743 0.007231 Ang= -0.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724635. 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(RHF) = -231.619284515 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0017 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 0.000144156 -0.000604041 -0.000242158 2 1 -0.000259231 -0.000001414 -0.000142372 3 6 0.000719952 -0.000474657 -0.000326282 4 1 -0.000203691 -0.000006137 0.000132347 5 1 -0.000409356 -0.000229238 0.000352622 6 6 -0.000273929 -0.000019886 -0.000162208 7 1 0.000730870 -0.000313532 0.000469791 8 1 -0.000444749 0.000599697 -0.000340190 9 6 0.000053237 0.000841156 0.000209078 10 1 -0.000332774 -0.000006409 -0.000004831 11 6 -0.000648350 -0.000229427 0.000171751 12 1 -0.000424866 -0.000676034 0.000130393 13 1 0.001107262 0.000416588 -0.000172112 14 6 0.000601363 0.000513158 0.000696698 15 1 -0.000239154 0.000212014 -0.000492186 16 1 -0.000120741 -0.000021837 -0.000280340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107262 RMS 0.000418653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001304114 RMS 0.000450382 Search for a saddle point. Step number 10 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23098 -0.00001 0.00947 0.01170 0.01495 Eigenvalues --- 0.01624 0.01656 0.02077 0.02410 0.02679 Eigenvalues --- 0.03673 0.04535 0.05129 0.05828 0.06753 Eigenvalues --- 0.08692 0.08814 0.12180 0.12512 0.13068 Eigenvalues --- 0.13183 0.13679 0.15143 0.15974 0.17689 Eigenvalues --- 0.24042 0.25815 0.31418 0.34033 0.35635 Eigenvalues --- 0.36725 0.38559 0.39308 0.39862 0.39968 Eigenvalues --- 0.40033 0.40366 0.40607 0.48633 0.54629 Eigenvalues --- 0.65080 0.99865 Eigenvectors required to have negative eigenvalues: R8 D13 D16 D33 R15 1 -0.23798 0.23765 -0.23067 0.22808 -0.22668 R2 D4 R3 D30 R14 1 -0.21909 -0.21520 0.21189 -0.20328 0.20119 RFO step: Lambda0=1.774137670D-06 Lambda=-1.78746618D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.07671169 RMS(Int)= 0.00426020 Iteration 2 RMS(Cart)= 0.00731698 RMS(Int)= 0.00105794 Iteration 3 RMS(Cart)= 0.00002829 RMS(Int)= 0.00105785 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00105785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 0.00002 0.00000 -0.00056 -0.00056 2.03254 R2 2.62642 -0.00032 0.00000 0.00891 0.00891 2.63533 R3 2.62486 0.00064 0.00000 -0.00642 -0.00642 2.61844 R4 2.03311 0.00008 0.00000 0.00054 0.00054 2.03365 R5 2.03042 -0.00010 0.00000 0.00011 0.00011 2.03053 R6 2.03073 0.00014 0.00000 0.00307 0.00350 2.03423 R7 2.03449 -0.00043 0.00000 -0.00147 -0.00070 2.03379 R8 3.81376 0.00013 0.00000 0.06901 0.06655 3.88030 R9 4.52709 -0.00042 0.00000 0.08947 0.08957 4.61665 R10 4.52445 -0.00044 0.00000 0.07417 0.07384 4.59829 R11 4.80685 0.00013 0.00000 0.13092 0.13166 4.93851 R12 4.81091 0.00005 0.00000 0.16866 0.16899 4.97990 R13 2.03312 0.00004 0.00000 -0.00050 -0.00050 2.03261 R14 2.62504 0.00055 0.00000 -0.00703 -0.00703 2.61801 R15 2.62652 -0.00041 0.00000 0.00866 0.00866 2.63518 R16 2.03429 -0.00041 0.00000 -0.00130 -0.00039 2.03390 R17 2.03076 0.00019 0.00000 0.00410 0.00461 2.03537 R18 2.03045 -0.00011 0.00000 0.00036 0.00036 2.03081 R19 2.03312 0.00007 0.00000 0.00045 0.00045 2.03357 A1 2.06426 -0.00064 0.00000 0.00051 0.00028 2.06454 A2 2.06155 0.00014 0.00000 0.00105 0.00083 2.06237 A3 2.10195 0.00044 0.00000 -0.01331 -0.01353 2.08842 A4 2.07599 0.00010 0.00000 -0.00430 -0.00450 2.07149 A5 2.07096 0.00063 0.00000 -0.01109 -0.01128 2.05968 A6 1.98787 -0.00034 0.00000 -0.00315 -0.00338 1.98448 A7 2.06810 0.00099 0.00000 0.00729 0.00638 2.07448 A8 2.07940 -0.00048 0.00000 0.01682 0.01655 2.09595 A9 1.77776 -0.00031 0.00000 -0.03423 -0.03372 1.74404 A10 1.57806 -0.00044 0.00000 -0.07990 -0.07776 1.50030 A11 1.99177 -0.00038 0.00000 -0.00256 -0.00206 1.98972 A12 2.14502 -0.00030 0.00000 0.00530 0.00171 2.14673 A13 1.74932 0.00048 0.00000 -0.00992 -0.01134 1.73799 A14 1.26958 0.00025 0.00000 -0.04770 -0.05020 1.21939 A15 2.06128 0.00026 0.00000 0.00136 0.00099 2.06228 A16 2.06412 -0.00057 0.00000 0.00061 0.00024 2.06436 A17 2.10214 0.00023 0.00000 -0.01690 -0.01726 2.08488 A18 1.77862 -0.00043 0.00000 -0.03850 -0.03799 1.74063 A19 1.74927 0.00047 0.00000 -0.02317 -0.02472 1.72455 A20 1.57933 -0.00062 0.00000 -0.08617 -0.08404 1.49528 A21 2.14693 -0.00031 0.00000 0.01589 0.01257 2.15950 A22 2.07920 -0.00049 0.00000 0.02154 0.02091 2.10011 A23 2.06587 0.00121 0.00000 0.00921 0.00819 2.07406 A24 1.99291 -0.00053 0.00000 -0.00410 -0.00352 1.98939 A25 1.26785 0.00029 0.00000 -0.05397 -0.05607 1.21178 A26 2.07090 0.00063 0.00000 -0.01060 -0.01075 2.06015 A27 2.07560 0.00018 0.00000 -0.00236 -0.00251 2.07309 A28 1.98817 -0.00038 0.00000 -0.00327 -0.00344 1.98473 D1 -0.32394 0.00012 0.00000 -0.03510 -0.03503 -0.35897 D2 -2.87346 -0.00048 0.00000 -0.00063 -0.00067 -2.87413 D3 -3.10754 0.00027 0.00000 0.00112 0.00117 -3.10637 D4 0.62613 -0.00033 0.00000 0.03560 0.03552 0.66165 D5 2.87200 0.00001 0.00000 0.09268 0.09288 2.96488 D6 0.31310 -0.00009 0.00000 0.05399 0.05329 0.36639 D7 -1.58850 -0.00027 0.00000 0.08176 0.08292 -1.50558 D8 -1.16909 -0.00022 0.00000 0.04652 0.04582 -1.12327 D9 -0.62704 -0.00030 0.00000 0.05640 0.05662 -0.57042 D10 3.09725 -0.00040 0.00000 0.01772 0.01704 3.11428 D11 1.19564 -0.00058 0.00000 0.04548 0.04667 1.24231 D12 1.61506 -0.00053 0.00000 0.01024 0.00956 1.62462 D13 2.24774 -0.00046 0.00000 -0.00236 -0.00401 2.24373 D14 -1.44845 -0.00043 0.00000 0.04052 0.03909 -1.40936 D15 0.30760 -0.00048 0.00000 0.10274 0.10027 0.40787 D16 -0.95719 -0.00130 0.00000 -0.13721 -0.13754 -1.09474 D17 -3.10265 -0.00080 0.00000 -0.13843 -0.13927 3.04126 D18 -3.10258 -0.00085 0.00000 -0.13972 -0.14016 3.04044 D19 1.03514 -0.00034 0.00000 -0.14095 -0.14189 0.89325 D20 -1.58839 -0.00021 0.00000 0.09676 0.09805 -1.49034 D21 -1.16832 -0.00021 0.00000 0.06253 0.06196 -1.10636 D22 0.31363 -0.00013 0.00000 0.05200 0.05097 0.36460 D23 2.87054 0.00007 0.00000 0.09920 0.09943 2.96997 D24 1.19509 -0.00055 0.00000 0.05070 0.05203 1.24713 D25 1.61517 -0.00054 0.00000 0.01648 0.01594 1.63111 D26 3.09712 -0.00046 0.00000 0.00594 0.00495 3.10207 D27 -0.62916 -0.00027 0.00000 0.05314 0.05342 -0.57575 D28 -2.87371 -0.00047 0.00000 -0.01421 -0.01422 -2.88793 D29 -0.32434 0.00016 0.00000 -0.04453 -0.04446 -0.36880 D30 0.62656 -0.00031 0.00000 0.03178 0.03170 0.65827 D31 -3.10725 0.00032 0.00000 0.00145 0.00147 -3.10579 D32 0.30778 -0.00052 0.00000 0.09825 0.09671 0.40449 D33 2.24935 -0.00058 0.00000 -0.00546 -0.00685 2.24249 D34 -1.44911 -0.00042 0.00000 0.04756 0.04632 -1.40278 Item Value Threshold Converged? Maximum Force 0.001304 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.265034 0.001800 NO RMS Displacement 0.078833 0.001200 NO Predicted change in Energy=-9.361387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381976 -0.169384 -1.387083 2 1 0 0.576207 -1.148227 -1.788331 3 6 0 -0.945141 0.230772 -1.234032 4 1 0 -1.705500 -0.271742 -1.806267 5 1 0 -1.142356 1.275279 -1.076913 6 6 0 1.372108 0.435158 -0.629383 7 1 0 1.261138 1.471796 -0.361333 8 1 0 2.395113 0.114421 -0.723587 9 6 0 -0.332677 0.173489 1.401002 10 1 0 -0.416923 1.162693 1.814912 11 6 0 0.935759 -0.352080 1.216199 12 1 0 1.772859 0.042417 1.765781 13 1 0 1.034064 -1.392608 0.955981 14 6 0 -1.395866 -0.319092 0.644990 15 1 0 -1.420763 -1.372684 0.434716 16 1 0 -2.370000 0.119793 0.773349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075574 0.000000 3 C 1.394557 2.126826 0.000000 4 H 2.131607 2.444327 1.076159 0.000000 5 H 2.122933 3.054989 1.074511 1.800656 0.000000 6 C 1.385619 2.117481 2.403543 3.369931 2.688608 7 H 2.125691 3.061042 2.677576 3.732118 2.515444 8 H 2.138572 2.456904 3.381034 4.258678 3.739801 9 C 2.898570 3.569993 2.705883 3.517023 2.830121 10 H 3.558853 4.394317 3.231648 4.102557 2.983551 11 C 2.667795 3.128950 3.143427 4.014724 3.496458 12 H 3.452530 3.934631 4.052392 4.995718 4.254331 13 H 2.722396 2.792956 3.368794 4.048650 3.998384 14 C 2.704155 3.239998 2.009036 2.471189 2.360346 15 H 2.831386 2.996699 2.362627 2.512997 3.061738 16 H 3.510621 4.104901 2.464166 2.692448 2.503143 6 7 8 9 10 6 C 0.000000 7 H 1.076469 0.000000 8 H 1.076236 1.805434 0.000000 9 C 2.664063 2.707706 3.458064 0.000000 10 H 3.115208 2.765407 3.930699 1.075613 0.000000 11 C 2.053367 2.433311 2.471863 1.385390 2.117249 12 H 2.460011 2.613349 2.566970 2.140917 2.460199 13 H 2.443027 3.160964 2.635250 2.125720 3.061485 14 C 3.139204 3.358517 4.053697 1.394476 2.126672 15 H 3.492954 3.989656 4.256061 2.123273 3.056268 16 H 4.008801 4.037397 4.994712 2.132491 2.446836 11 12 13 14 15 11 C 0.000000 12 H 1.076292 0.000000 13 H 1.077069 1.805794 0.000000 14 C 2.400801 3.380486 2.674643 0.000000 15 H 2.684315 3.738110 2.509639 1.074659 0.000000 16 H 3.368505 4.260773 3.729392 1.076119 1.800891 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 1.420853 0.044831 0.282681 2 1 0 1.778117 0.105384 1.295379 3 6 0 1.003231 -1.195961 -0.197752 4 1 0 1.347701 -2.085446 0.300521 5 1 0 0.887448 -1.313025 -1.259573 6 6 0 0.956229 1.204143 -0.317369 7 1 0 0.751632 1.196133 -1.374186 8 1 0 1.254112 2.165607 0.063600 9 6 0 -1.421205 0.002473 -0.285319 10 1 0 -1.765076 0.052181 -1.303270 11 6 0 -0.995797 1.174260 0.319040 12 1 0 -1.309328 2.129182 -0.065960 13 1 0 -0.801973 1.171606 1.378522 14 6 0 -0.966020 -1.223361 0.199141 15 1 0 -0.849576 -1.334858 1.261638 16 1 0 -1.276805 -2.125078 -0.299207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6109450 3.9985867 2.4752285 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6462032240 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.000124 0.000201 -0.010140 Ang= 1.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724663. 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(RHF) = -231.618082203 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0018 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 0.001998142 0.000047372 0.006422423 2 1 0.000603548 0.000807761 -0.002177491 3 6 -0.002672332 0.004054224 0.004487185 4 1 -0.000627102 -0.000329634 0.001336856 5 1 -0.000082057 0.000695875 -0.002142620 6 6 0.000637758 -0.001754914 -0.005389219 7 1 0.000515075 -0.002198060 0.000107621 8 1 -0.000772918 -0.000732684 -0.000309936 9 6 0.004871725 0.000177650 -0.005258376 10 1 -0.000578344 -0.000929904 0.002531332 11 6 -0.001103737 0.001545997 0.004537063 12 1 -0.001328250 0.000431832 0.000580699 13 1 0.000386315 0.002722685 -0.000249207 14 6 -0.000866682 -0.004068240 -0.005322722 15 1 -0.001027300 -0.000641457 0.001967707 16 1 0.000046159 0.000171497 -0.001121314 ------------------------------------------------------------------- Cartesian Forces: Max 0.006422423 RMS 0.002442429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010838840 RMS 0.003165859 Search for a saddle point. Step number 11 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22399 0.00832 0.00953 0.01316 0.01494 Eigenvalues --- 0.01645 0.01735 0.02057 0.02437 0.02674 Eigenvalues --- 0.03642 0.04569 0.05156 0.05750 0.06726 Eigenvalues --- 0.08731 0.08835 0.12168 0.12446 0.13040 Eigenvalues --- 0.13183 0.13590 0.15060 0.15899 0.17738 Eigenvalues --- 0.23922 0.25781 0.31200 0.33987 0.35618 Eigenvalues --- 0.36686 0.38452 0.39307 0.39826 0.39944 Eigenvalues --- 0.40032 0.40366 0.40595 0.48622 0.54643 Eigenvalues --- 0.65066 0.99695 Eigenvectors required to have negative eigenvalues: R8 D13 R15 D33 R2 1 -0.25786 0.23663 -0.22827 0.22797 -0.22078 D4 R3 D30 R14 A3 1 -0.21809 0.21356 -0.20499 0.20323 0.19223 RFO step: Lambda0=1.510821409D-03 Lambda=-3.51655771D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06071509 RMS(Int)= 0.00271186 Iteration 2 RMS(Cart)= 0.00415846 RMS(Int)= 0.00069283 Iteration 3 RMS(Cart)= 0.00000774 RMS(Int)= 0.00069282 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03254 0.00019 0.00000 0.00049 0.00049 2.03303 R2 2.63533 0.00489 0.00000 -0.00891 -0.00891 2.62643 R3 2.61844 -0.00608 0.00000 0.00677 0.00677 2.62521 R4 2.03365 -0.00011 0.00000 -0.00026 -0.00026 2.03339 R5 2.03053 0.00038 0.00000 -0.00020 -0.00020 2.03034 R6 2.03423 -0.00297 0.00000 -0.00428 -0.00401 2.03022 R7 2.03379 0.00107 0.00000 -0.00067 -0.00027 2.03353 R8 3.88030 -0.00282 0.00000 -0.05193 -0.05346 3.82684 R9 4.61665 -0.00031 0.00000 -0.07057 -0.07060 4.54605 R10 4.59829 0.00004 0.00000 -0.05657 -0.05689 4.54140 R11 4.93851 0.00028 0.00000 -0.08682 -0.08624 4.85228 R12 4.97990 -0.00007 0.00000 -0.11683 -0.11651 4.86339 R13 2.03261 0.00016 0.00000 0.00049 0.00049 2.03310 R14 2.61801 -0.00521 0.00000 0.00723 0.00723 2.62524 R15 2.63518 0.00544 0.00000 -0.00876 -0.00876 2.62641 R16 2.03390 0.00098 0.00000 -0.00113 -0.00062 2.03328 R17 2.03537 -0.00311 0.00000 -0.00538 -0.00508 2.03029 R18 2.03081 0.00027 0.00000 -0.00048 -0.00048 2.03033 R19 2.03357 -0.00011 0.00000 -0.00019 -0.00019 2.03338 A1 2.06454 0.00464 0.00000 0.00010 -0.00010 2.06444 A2 2.06237 0.00381 0.00000 0.00059 0.00040 2.06277 A3 2.08842 -0.00889 0.00000 0.01124 0.01105 2.09947 A4 2.07149 0.00115 0.00000 0.00749 0.00719 2.07868 A5 2.05968 -0.00079 0.00000 0.01358 0.01328 2.07296 A6 1.98448 -0.00058 0.00000 0.00316 0.00280 1.98728 A7 2.07448 -0.00261 0.00000 -0.00256 -0.00329 2.07119 A8 2.09595 0.00619 0.00000 -0.01394 -0.01430 2.08165 A9 1.74404 -0.00558 0.00000 0.02479 0.02510 1.76913 A10 1.50030 -0.00199 0.00000 0.05793 0.05927 1.55957 A11 1.98972 -0.00217 0.00000 -0.00397 -0.00360 1.98611 A12 2.14673 0.00162 0.00000 0.00305 0.00069 2.14743 A13 1.73799 0.00049 0.00000 0.01843 0.01756 1.75554 A14 1.21939 -0.00048 0.00000 0.03977 0.03806 1.25744 A15 2.06228 0.00326 0.00000 0.00052 0.00023 2.06251 A16 2.06436 0.00389 0.00000 -0.00036 -0.00066 2.06370 A17 2.08488 -0.00739 0.00000 0.01495 0.01467 2.09956 A18 1.74063 -0.00502 0.00000 0.02819 0.02849 1.76912 A19 1.72455 0.00063 0.00000 0.02902 0.02808 1.75263 A20 1.49528 -0.00145 0.00000 0.06274 0.06403 1.55931 A21 2.15950 0.00148 0.00000 -0.00651 -0.00870 2.15080 A22 2.10011 0.00575 0.00000 -0.01810 -0.01868 2.08143 A23 2.07406 -0.00266 0.00000 -0.00299 -0.00380 2.07027 A24 1.98939 -0.00197 0.00000 -0.00237 -0.00197 1.98742 A25 1.21178 -0.00042 0.00000 0.04450 0.04309 1.25487 A26 2.06015 -0.00084 0.00000 0.01332 0.01307 2.07322 A27 2.07309 0.00088 0.00000 0.00576 0.00551 2.07861 A28 1.98473 -0.00051 0.00000 0.00304 0.00274 1.98747 D1 -0.35897 0.00113 0.00000 0.03797 0.03806 -0.32091 D2 -2.87413 0.00169 0.00000 -0.00351 -0.00359 -2.87772 D3 -3.10637 0.00143 0.00000 0.00481 0.00489 -3.10149 D4 0.66165 0.00199 0.00000 -0.03667 -0.03676 0.62489 D5 2.96488 0.00089 0.00000 -0.07429 -0.07408 2.89079 D6 0.36639 -0.00127 0.00000 -0.03157 -0.03207 0.33432 D7 -1.50558 -0.00043 0.00000 -0.06522 -0.06448 -1.57006 D8 -1.12327 0.00074 0.00000 -0.03507 -0.03557 -1.15884 D9 -0.57042 0.00078 0.00000 -0.04128 -0.04106 -0.61147 D10 3.11428 -0.00138 0.00000 0.00143 0.00096 3.11524 D11 1.24231 -0.00054 0.00000 -0.03222 -0.03145 1.21086 D12 1.62462 0.00063 0.00000 -0.00207 -0.00254 1.62208 D13 2.24373 -0.00611 0.00000 0.00297 0.00197 2.24570 D14 -1.40936 -0.00155 0.00000 -0.04028 -0.04107 -1.45043 D15 0.40787 -0.00238 0.00000 -0.07872 -0.08027 0.32760 D16 -1.09474 0.01084 0.00000 0.10453 0.10441 -0.99033 D17 3.04126 0.00606 0.00000 0.10645 0.10583 -3.13609 D18 3.04044 0.00586 0.00000 0.10566 0.10537 -3.13738 D19 0.89325 0.00108 0.00000 0.10758 0.10679 1.00004 D20 -1.49034 -0.00063 0.00000 -0.07736 -0.07651 -1.56685 D21 -1.10636 0.00054 0.00000 -0.04828 -0.04867 -1.15502 D22 0.36460 -0.00118 0.00000 -0.02997 -0.03070 0.33390 D23 2.96997 0.00053 0.00000 -0.07908 -0.07888 2.89109 D24 1.24713 -0.00035 0.00000 -0.03691 -0.03603 1.21110 D25 1.63111 0.00082 0.00000 -0.00784 -0.00818 1.62293 D26 3.10207 -0.00089 0.00000 0.01048 0.00978 3.11185 D27 -0.57575 0.00081 0.00000 -0.03864 -0.03840 -0.61415 D28 -2.88793 0.00199 0.00000 0.00733 0.00727 -2.88066 D29 -0.36880 0.00102 0.00000 0.04561 0.04569 -0.32311 D30 0.65827 0.00186 0.00000 -0.03337 -0.03344 0.62482 D31 -3.10579 0.00089 0.00000 0.00491 0.00497 -3.10081 D32 0.40449 -0.00232 0.00000 -0.07661 -0.07747 0.32702 D33 2.24249 -0.00551 0.00000 0.00499 0.00419 2.24668 D34 -1.40278 -0.00159 0.00000 -0.04580 -0.04643 -1.44921 Item Value Threshold Converged? Maximum Force 0.010839 0.000450 NO RMS Force 0.003166 0.000300 NO Maximum Displacement 0.192660 0.001800 NO RMS Displacement 0.060105 0.001200 NO Predicted change in Energy=-1.245055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360846 -0.170267 -1.383428 2 1 0 0.518546 -1.142443 -1.816352 3 6 0 -0.945782 0.276670 -1.226470 4 1 0 -1.731361 -0.194384 -1.791095 5 1 0 -1.115750 1.319512 -1.031680 6 6 0 1.387322 0.387743 -0.631861 7 1 0 1.341573 1.434362 -0.393711 8 1 0 2.389050 0.012470 -0.748879 9 6 0 -0.350210 0.170271 1.386341 10 1 0 -0.484134 1.144638 1.822429 11 6 0 0.945851 -0.301555 1.220409 12 1 0 1.744062 0.142879 1.788771 13 1 0 1.090580 -1.345172 1.010147 14 6 0 -1.392079 -0.363944 0.637492 15 1 0 -1.376662 -1.412523 0.403836 16 1 0 -2.381852 0.041743 0.754051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075833 0.000000 3 C 1.389844 2.122758 0.000000 4 H 2.131690 2.441625 1.076023 0.000000 5 H 2.126854 3.057426 1.074408 1.802101 0.000000 6 C 1.389202 2.121146 2.410243 3.377703 2.700633 7 H 2.125135 3.056338 2.695502 3.748121 2.541383 8 H 2.132992 2.443790 3.379201 4.255207 3.751261 9 C 2.879790 3.568641 2.681942 3.483769 2.784535 10 H 3.566580 4.413257 3.203479 4.050445 2.928388 11 C 2.671972 3.179874 3.146401 4.030893 3.456871 12 H 3.474794 4.018812 4.042876 5.000775 4.185443 13 H 2.764438 2.890920 3.432142 4.139398 4.017150 14 C 2.682234 3.205917 2.020872 2.458027 2.386738 15 H 2.785040 2.931551 2.386823 2.535230 3.097224 16 H 3.483699 4.052355 2.457631 2.637548 2.534668 6 7 8 9 10 6 C 0.000000 7 H 1.074346 0.000000 8 H 1.076096 1.801424 0.000000 9 C 2.671975 2.762000 3.476724 0.000000 10 H 3.177857 2.885901 4.018534 1.075872 0.000000 11 C 2.025076 2.403204 2.461611 1.389218 2.121028 12 H 2.459000 2.567714 2.621580 2.132762 2.443259 13 H 2.405668 3.124040 2.573595 2.124609 3.055925 14 C 3.146643 3.430764 4.044830 1.389839 2.122324 15 H 3.457344 4.016172 4.188071 2.127006 3.057463 16 H 4.030774 4.137709 5.002116 2.131638 2.441135 11 12 13 14 15 11 C 0.000000 12 H 1.075963 0.000000 13 H 1.074381 1.802107 0.000000 14 C 2.410312 3.379008 2.695417 0.000000 15 H 2.700946 3.751831 2.541541 1.074407 0.000000 16 H 3.377714 4.254885 3.747920 1.076020 1.802206 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 1.412149 0.002329 0.281327 2 1 0 1.793281 0.013639 1.287323 3 6 0 0.978044 -1.208592 -0.244878 4 1 0 1.296612 -2.125339 0.219789 5 1 0 0.829707 -1.287837 -1.306042 6 6 0 0.978066 1.201526 -0.269472 7 1 0 0.818249 1.253401 -1.330597 8 1 0 1.305126 2.129523 0.166230 9 6 0 -1.412157 0.007314 -0.281219 10 1 0 -1.790407 0.019889 -1.288328 11 6 0 -0.973880 1.204896 0.269812 12 1 0 -1.295070 2.133843 -0.167902 13 1 0 -0.816769 1.255861 1.331420 14 6 0 -0.982586 -1.205270 0.244860 15 1 0 -0.834628 -1.285490 1.306003 16 1 0 -1.303928 -2.120708 -0.220469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929872 4.0300193 2.4737959 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7567812829 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000078 -0.000198 0.008516 Ang= -0.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724663. 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(RHF) = -231.619245201 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0017 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 -0.000304565 0.000190835 0.000556745 2 1 0.000031347 0.000237189 -0.000492637 3 6 0.000148005 0.000426291 0.000443565 4 1 0.000078001 -0.000008377 0.000070496 5 1 0.000051122 0.000008393 -0.000528216 6 6 0.000005155 -0.000850029 -0.000397076 7 1 0.000172846 -0.000156241 0.000386731 8 1 -0.000275965 -0.000384590 0.000099878 9 6 0.000033449 0.000002877 -0.000779445 10 1 -0.000193583 -0.000279095 0.000532259 11 6 -0.000328206 0.000814451 0.000334234 12 1 -0.000167824 0.000225081 -0.000040755 13 1 0.000492545 0.000245851 -0.000365656 14 6 0.000373517 -0.000434950 -0.000322369 15 1 -0.000211102 -0.000027837 0.000524286 16 1 0.000095258 -0.000009851 -0.000022040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850029 RMS 0.000351195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001089654 RMS 0.000294067 Search for a saddle point. Step number 12 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22923 0.00687 0.00954 0.01300 0.01495 Eigenvalues --- 0.01641 0.01755 0.02143 0.02430 0.02688 Eigenvalues --- 0.03680 0.04529 0.05166 0.05812 0.06747 Eigenvalues --- 0.08700 0.08944 0.12181 0.12525 0.13062 Eigenvalues --- 0.13343 0.13669 0.15226 0.15967 0.17798 Eigenvalues --- 0.24883 0.26012 0.31371 0.34113 0.35651 Eigenvalues --- 0.36715 0.38656 0.39308 0.39895 0.40029 Eigenvalues --- 0.40081 0.40366 0.40674 0.48631 0.54720 Eigenvalues --- 0.65079 1.00248 Eigenvectors required to have negative eigenvalues: R8 D13 D33 R15 R2 1 0.26073 -0.23976 -0.23029 0.22814 0.22071 R3 D4 R14 D30 A3 1 -0.21235 0.21224 -0.20200 0.19915 -0.18895 RFO step: Lambda0=3.277807358D-06 Lambda=-1.57309279D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01530971 RMS(Int)= 0.00017933 Iteration 2 RMS(Cart)= 0.00028160 RMS(Int)= 0.00004947 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 -0.00001 0.00000 0.00004 0.00004 2.03307 R2 2.62643 -0.00013 0.00000 -0.00327 -0.00327 2.62315 R3 2.62521 -0.00037 0.00000 0.00129 0.00129 2.62650 R4 2.03339 -0.00009 0.00000 -0.00037 -0.00037 2.03302 R5 2.03034 -0.00010 0.00000 -0.00054 -0.00054 2.02979 R6 2.03022 0.00006 0.00000 -0.00005 -0.00002 2.03020 R7 2.03353 0.00001 0.00000 -0.00065 -0.00062 2.03291 R8 3.82684 0.00021 0.00000 -0.01413 -0.01424 3.81260 R9 4.54605 0.00001 0.00000 -0.03273 -0.03272 4.51333 R10 4.54140 0.00001 0.00000 -0.02825 -0.02823 4.51317 R11 4.85228 -0.00027 0.00000 -0.04650 -0.04650 4.80577 R12 4.86339 -0.00041 0.00000 -0.05706 -0.05705 4.80634 R13 2.03310 -0.00001 0.00000 -0.00010 -0.00010 2.03300 R14 2.62524 -0.00035 0.00000 0.00115 0.00115 2.62639 R15 2.62641 -0.00011 0.00000 -0.00321 -0.00321 2.62320 R16 2.03328 0.00004 0.00000 -0.00010 -0.00007 2.03321 R17 2.03029 0.00008 0.00000 0.00000 0.00003 2.03031 R18 2.03033 -0.00009 0.00000 -0.00046 -0.00046 2.02988 R19 2.03338 -0.00009 0.00000 -0.00041 -0.00041 2.03297 A1 2.06444 0.00029 0.00000 -0.00157 -0.00158 2.06286 A2 2.06277 0.00033 0.00000 -0.00023 -0.00023 2.06254 A3 2.09947 -0.00056 0.00000 0.00371 0.00370 2.10317 A4 2.07868 -0.00007 0.00000 -0.00200 -0.00201 2.07667 A5 2.07296 -0.00015 0.00000 0.00029 0.00029 2.07325 A6 1.98728 -0.00001 0.00000 -0.00050 -0.00050 1.98678 A7 2.07119 -0.00037 0.00000 0.00187 0.00184 2.07303 A8 2.08165 0.00034 0.00000 -0.00394 -0.00393 2.07772 A9 1.76913 0.00026 0.00000 0.00928 0.00926 1.77839 A10 1.55957 0.00054 0.00000 0.01881 0.01891 1.57849 A11 1.98611 -0.00002 0.00000 0.00170 0.00173 1.98784 A12 2.14743 -0.00012 0.00000 -0.00657 -0.00678 2.14065 A13 1.75554 -0.00007 0.00000 0.00010 0.00005 1.75560 A14 1.25744 0.00019 0.00000 0.01615 0.01606 1.27350 A15 2.06251 0.00035 0.00000 0.00051 0.00050 2.06301 A16 2.06370 0.00034 0.00000 -0.00002 -0.00004 2.06367 A17 2.09956 -0.00062 0.00000 0.00235 0.00234 2.10189 A18 1.76912 0.00025 0.00000 0.00744 0.00745 1.77657 A19 1.75263 -0.00004 0.00000 0.00187 0.00180 1.75444 A20 1.55931 0.00050 0.00000 0.01664 0.01674 1.57606 A21 2.15080 -0.00014 0.00000 -0.00989 -0.01009 2.14070 A22 2.08143 0.00034 0.00000 -0.00250 -0.00250 2.07893 A23 2.07027 -0.00029 0.00000 0.00505 0.00502 2.07528 A24 1.98742 -0.00011 0.00000 -0.00145 -0.00143 1.98599 A25 1.25487 0.00022 0.00000 0.01930 0.01922 1.27409 A26 2.07322 -0.00018 0.00000 -0.00081 -0.00082 2.07240 A27 2.07861 -0.00004 0.00000 -0.00142 -0.00143 2.07718 A28 1.98747 -0.00002 0.00000 -0.00070 -0.00070 1.98677 D1 -0.32091 0.00017 0.00000 0.00592 0.00592 -0.31499 D2 -2.87772 0.00059 0.00000 0.01014 0.01014 -2.86758 D3 -3.10149 -0.00008 0.00000 0.00013 0.00013 -3.10136 D4 0.62489 0.00033 0.00000 0.00435 0.00435 0.62924 D5 2.89079 -0.00005 0.00000 -0.01566 -0.01568 2.87512 D6 0.33432 0.00006 0.00000 -0.01555 -0.01558 0.31875 D7 -1.57006 -0.00016 0.00000 -0.02022 -0.02016 -1.59022 D8 -1.15884 0.00002 0.00000 -0.00997 -0.00999 -1.16883 D9 -0.61147 0.00020 0.00000 -0.01016 -0.01017 -0.62164 D10 3.11524 0.00031 0.00000 -0.01004 -0.01007 3.10517 D11 1.21086 0.00008 0.00000 -0.01471 -0.01465 1.19621 D12 1.62208 0.00027 0.00000 -0.00446 -0.00448 1.61759 D13 2.24570 0.00007 0.00000 0.00047 0.00041 2.24611 D14 -1.45043 0.00009 0.00000 -0.00147 -0.00152 -1.45195 D15 0.32760 -0.00029 0.00000 -0.02302 -0.02305 0.30455 D16 -0.99033 0.00109 0.00000 0.02775 0.02773 -0.96260 D17 -3.13609 0.00065 0.00000 0.02717 0.02714 -3.10895 D18 -3.13738 0.00065 0.00000 0.02869 0.02866 -3.10872 D19 1.00004 0.00021 0.00000 0.02811 0.02807 1.02811 D20 -1.56685 -0.00019 0.00000 -0.02226 -0.02220 -1.58905 D21 -1.15502 -0.00002 0.00000 -0.01302 -0.01304 -1.16806 D22 0.33390 0.00007 0.00000 -0.01608 -0.01610 0.31780 D23 2.89109 -0.00008 0.00000 -0.01452 -0.01454 2.87655 D24 1.21110 0.00012 0.00000 -0.01364 -0.01358 1.19752 D25 1.62293 0.00029 0.00000 -0.00440 -0.00442 1.61851 D26 3.11185 0.00037 0.00000 -0.00746 -0.00748 3.10437 D27 -0.61415 0.00023 0.00000 -0.00590 -0.00592 -0.62007 D28 -2.88066 0.00064 0.00000 0.01235 0.01235 -2.86831 D29 -0.32311 0.00018 0.00000 0.00673 0.00673 -0.31638 D30 0.62482 0.00033 0.00000 0.00362 0.00361 0.62844 D31 -3.10081 -0.00012 0.00000 -0.00200 -0.00200 -3.10282 D32 0.32702 -0.00031 0.00000 -0.02329 -0.02328 0.30374 D33 2.24668 0.00005 0.00000 -0.00275 -0.00284 2.24384 D34 -1.44921 0.00006 0.00000 -0.00176 -0.00185 -1.45107 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.058844 0.001800 NO RMS Displacement 0.015272 0.001200 NO Predicted change in Energy=-7.834011D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354911 -0.168580 -1.384298 2 1 0 0.504150 -1.136976 -1.828600 3 6 0 -0.946865 0.286033 -1.224407 4 1 0 -1.734296 -0.177141 -1.792586 5 1 0 -1.109898 1.329192 -1.026985 6 6 0 1.389302 0.374452 -0.631350 7 1 0 1.360889 1.421600 -0.392885 8 1 0 2.383643 -0.018668 -0.749763 9 6 0 -0.355194 0.169773 1.384285 10 1 0 -0.501574 1.139054 1.827516 11 6 0 0.946872 -0.288424 1.222112 12 1 0 1.737795 0.170645 1.788959 13 1 0 1.108949 -1.330610 1.017405 14 6 0 -1.389905 -0.372659 0.634570 15 1 0 -1.365725 -1.421438 0.403689 16 1 0 -2.383055 0.023747 0.752339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.388114 2.120247 0.000000 4 H 2.128746 2.435821 1.075828 0.000000 5 H 2.125243 3.054459 1.074121 1.801404 0.000000 6 C 1.389885 2.121630 2.411889 3.377808 2.704451 7 H 2.126868 3.056402 2.703086 3.754372 2.552531 8 H 2.130930 2.438646 3.377931 4.250885 3.754785 9 C 2.878157 3.573331 2.677473 3.480629 2.779938 10 H 3.572006 4.422553 3.200026 4.044393 2.924789 11 C 2.675473 3.197325 3.146696 4.036019 3.450423 12 H 3.478074 4.039614 4.037460 5.000383 4.169067 13 H 2.772556 2.915994 3.444652 4.160599 4.022109 14 C 2.676165 3.199817 2.021374 2.459251 2.394883 15 H 2.779773 2.925827 2.396162 2.551027 3.110987 16 H 3.478314 4.042830 2.457429 2.633987 2.547765 6 7 8 9 10 6 C 0.000000 7 H 1.074333 0.000000 8 H 1.075769 1.802154 0.000000 9 C 2.673564 2.769539 3.477197 0.000000 10 H 3.194691 2.911835 4.038213 1.075819 0.000000 11 C 2.017540 2.388265 2.454663 1.389827 2.121839 12 H 2.453748 2.543106 2.626417 2.131752 2.440097 13 H 2.388352 3.102749 2.543406 2.128254 3.057663 14 C 3.143997 3.441206 4.035016 1.388140 2.120738 15 H 3.447709 4.018933 4.166050 2.124781 3.054531 16 H 4.033394 4.157241 4.997952 2.129061 2.437188 11 12 13 14 15 11 C 0.000000 12 H 1.075927 0.000000 13 H 1.074396 1.801252 0.000000 14 C 2.410981 3.377914 2.703425 0.000000 15 H 2.702154 3.753070 2.551256 1.074164 0.000000 16 H 3.377358 4.251772 3.754815 1.075804 1.801410 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 1.411995 0.017734 0.277460 2 1 0 1.803832 0.024195 1.279403 3 6 0 0.993534 -1.193857 -0.255269 4 1 0 1.329676 -2.108064 0.201502 5 1 0 0.843818 -1.268255 -1.316299 6 6 0 0.959085 1.217786 -0.257823 7 1 0 0.800634 1.283910 -1.318347 8 1 0 1.271630 2.142419 0.194559 9 6 0 -1.411729 -0.017833 -0.278511 10 1 0 -1.801807 -0.021731 -1.281113 11 6 0 -0.991260 1.193378 0.257954 12 1 0 -1.325622 2.110520 -0.194454 13 1 0 -0.834618 1.265193 1.318440 14 6 0 -0.961986 -1.217424 0.255945 15 1 0 -0.811987 -1.285962 1.317374 16 1 0 -1.273384 -2.140928 -0.199605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5935697 4.0366410 2.4737710 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8285514626 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000150 -0.000639 -0.007260 Ang= 0.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724635. 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(RHF) = -231.619313584 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0017 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 0.000865219 -0.000457709 -0.000049176 2 1 0.000058668 -0.000011022 -0.000017624 3 6 -0.000166716 0.000310119 -0.000457085 4 1 -0.000177145 -0.000069599 0.000065312 5 1 -0.000256581 0.000014653 0.000357488 6 6 -0.000483284 0.000199271 0.000269550 7 1 0.000286420 0.000021049 -0.000290321 8 1 0.000133800 0.000008311 -0.000072228 9 6 0.000661112 0.000161060 0.000400257 10 1 0.000045161 -0.000000626 0.000055981 11 6 0.000163040 0.000001902 -0.000663860 12 1 -0.000112960 0.000074165 0.000153365 13 1 -0.000188810 -0.000000086 0.000390808 14 6 -0.000605070 -0.000321902 0.000428528 15 1 -0.000080936 0.000017846 -0.000509148 16 1 -0.000141918 0.000052568 -0.000061847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865219 RMS 0.000300678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000792346 RMS 0.000230514 Search for a saddle point. Step number 13 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22856 0.00681 0.00946 0.01141 0.01423 Eigenvalues --- 0.01498 0.01757 0.02045 0.02362 0.02638 Eigenvalues --- 0.03699 0.04573 0.05272 0.05909 0.06810 Eigenvalues --- 0.08699 0.09290 0.12187 0.12508 0.12910 Eigenvalues --- 0.13076 0.13688 0.15198 0.15983 0.17851 Eigenvalues --- 0.25292 0.26197 0.31457 0.34133 0.35773 Eigenvalues --- 0.36724 0.38768 0.39309 0.39905 0.40031 Eigenvalues --- 0.40178 0.40367 0.40761 0.48634 0.54797 Eigenvalues --- 0.65097 1.00521 Eigenvectors required to have negative eigenvalues: R8 D13 D33 D4 R15 1 0.26181 -0.23757 -0.23364 0.22312 0.22241 R2 D30 R3 R14 A3 1 0.21532 0.20972 -0.20812 -0.19854 -0.18584 RFO step: Lambda0=2.476162950D-06 Lambda=-2.10255397D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00339393 RMS(Int)= 0.00000799 Iteration 2 RMS(Cart)= 0.00001040 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 2.03307 0.00003 0.00000 -0.00004 -0.00004 2.03303 R2 2.62315 0.00064 0.00000 0.00257 0.00257 2.62572 R3 2.62650 -0.00010 0.00000 -0.00149 -0.00149 2.62501 R4 2.03302 0.00013 0.00000 0.00034 0.00034 2.03336 R5 2.02979 0.00012 0.00000 0.00027 0.00027 2.03007 R6 2.03020 -0.00004 0.00000 -0.00021 -0.00021 2.02999 R7 2.03291 0.00002 0.00000 0.00049 0.00049 2.03340 R8 3.81260 0.00008 0.00000 0.00628 0.00628 3.81888 R9 4.51333 -0.00002 0.00000 0.00560 0.00560 4.51893 R10 4.51317 0.00008 0.00000 0.00541 0.00540 4.51857 R11 4.80577 0.00003 0.00000 0.00482 0.00482 4.81059 R12 4.80634 0.00009 0.00000 0.00413 0.00413 4.81047 R13 2.03300 0.00002 0.00000 0.00008 0.00008 2.03308 R14 2.62639 0.00012 0.00000 -0.00129 -0.00129 2.62511 R15 2.62320 0.00079 0.00000 0.00256 0.00256 2.62576 R16 2.03321 0.00000 0.00000 0.00002 0.00002 2.03323 R17 2.03031 -0.00009 0.00000 -0.00038 -0.00038 2.02993 R18 2.02988 0.00009 0.00000 0.00018 0.00018 2.03006 R19 2.03297 0.00014 0.00000 0.00042 0.00042 2.03340 A1 2.06286 -0.00006 0.00000 0.00007 0.00007 2.06294 A2 2.06254 -0.00007 0.00000 0.00070 0.00070 2.06324 A3 2.10317 0.00013 0.00000 -0.00056 -0.00056 2.10261 A4 2.07667 0.00007 0.00000 0.00040 0.00040 2.07707 A5 2.07325 0.00039 0.00000 0.00194 0.00194 2.07519 A6 1.98678 -0.00017 0.00000 -0.00078 -0.00078 1.98601 A7 2.07303 0.00022 0.00000 0.00135 0.00135 2.07437 A8 2.07772 -0.00026 0.00000 0.00042 0.00042 2.07814 A9 1.77839 0.00012 0.00000 -0.00108 -0.00108 1.77731 A10 1.57849 -0.00002 0.00000 0.00004 0.00005 1.57853 A11 1.98784 -0.00004 0.00000 -0.00094 -0.00094 1.98691 A12 2.14065 0.00001 0.00000 -0.00097 -0.00097 2.13968 A13 1.75560 0.00001 0.00000 -0.00034 -0.00034 1.75525 A14 1.27350 0.00003 0.00000 0.00203 0.00202 1.27552 A15 2.06301 -0.00034 0.00000 -0.00001 -0.00001 2.06300 A16 2.06367 -0.00035 0.00000 -0.00126 -0.00126 2.06241 A17 2.10189 0.00074 0.00000 0.00169 0.00169 2.10358 A18 1.77657 0.00039 0.00000 0.00150 0.00150 1.77807 A19 1.75444 0.00000 0.00000 0.00167 0.00167 1.75611 A20 1.57606 0.00031 0.00000 0.00354 0.00354 1.57960 A21 2.14070 -0.00004 0.00000 -0.00072 -0.00072 2.13998 A22 2.07893 -0.00035 0.00000 -0.00162 -0.00162 2.07731 A23 2.07528 -0.00003 0.00000 -0.00212 -0.00212 2.07316 A24 1.98599 0.00017 0.00000 0.00195 0.00195 1.98794 A25 1.27409 0.00001 0.00000 0.00084 0.00084 1.27493 A26 2.07240 0.00051 0.00000 0.00342 0.00341 2.07581 A27 2.07718 -0.00004 0.00000 -0.00038 -0.00038 2.07680 A28 1.98677 -0.00018 0.00000 -0.00070 -0.00071 1.98606 D1 -0.31499 0.00014 0.00000 -0.00040 -0.00040 -0.31539 D2 -2.86758 -0.00034 0.00000 -0.00299 -0.00299 -2.87057 D3 -3.10136 0.00015 0.00000 -0.00123 -0.00123 -3.10258 D4 0.62924 -0.00033 0.00000 -0.00382 -0.00382 0.62542 D5 2.87512 -0.00017 0.00000 -0.00245 -0.00245 2.87267 D6 0.31875 -0.00002 0.00000 -0.00367 -0.00367 0.31507 D7 -1.59022 0.00000 0.00000 -0.00271 -0.00271 -1.59293 D8 -1.16883 -0.00008 0.00000 -0.00301 -0.00301 -1.17184 D9 -0.62164 -0.00019 0.00000 -0.00175 -0.00175 -0.62339 D10 3.10517 -0.00003 0.00000 -0.00297 -0.00297 3.10220 D11 1.19621 -0.00001 0.00000 -0.00201 -0.00201 1.19420 D12 1.61759 -0.00010 0.00000 -0.00230 -0.00231 1.61529 D13 2.24611 0.00018 0.00000 -0.00303 -0.00303 2.24308 D14 -1.45195 -0.00004 0.00000 -0.00148 -0.00148 -1.45343 D15 0.30455 0.00000 0.00000 -0.00350 -0.00350 0.30105 D16 -0.96260 -0.00040 0.00000 0.00359 0.00359 -0.95901 D17 -3.10895 -0.00016 0.00000 0.00419 0.00419 -3.10476 D18 -3.10872 -0.00017 0.00000 0.00365 0.00365 -3.10507 D19 1.02811 0.00007 0.00000 0.00425 0.00425 1.03236 D20 -1.58905 -0.00007 0.00000 -0.00459 -0.00459 -1.59364 D21 -1.16806 -0.00011 0.00000 -0.00423 -0.00423 -1.17229 D22 0.31780 0.00005 0.00000 -0.00223 -0.00224 0.31556 D23 2.87655 -0.00028 0.00000 -0.00491 -0.00490 2.87164 D24 1.19752 -0.00001 0.00000 -0.00355 -0.00355 1.19397 D25 1.61851 -0.00005 0.00000 -0.00318 -0.00318 1.61533 D26 3.10437 0.00011 0.00000 -0.00119 -0.00120 3.10317 D27 -0.62007 -0.00022 0.00000 -0.00386 -0.00386 -0.62393 D28 -2.86831 -0.00036 0.00000 -0.00238 -0.00238 -2.87068 D29 -0.31638 0.00012 0.00000 0.00163 0.00163 -0.31475 D30 0.62844 -0.00042 0.00000 -0.00367 -0.00367 0.62477 D31 -3.10282 0.00006 0.00000 0.00034 0.00034 -3.10248 D32 0.30374 0.00006 0.00000 -0.00220 -0.00220 0.30154 D33 2.24384 0.00046 0.00000 0.00044 0.00044 2.24428 D34 -1.45107 -0.00001 0.00000 -0.00315 -0.00316 -1.45422 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.013985 0.001800 NO RMS Displacement 0.003395 0.001200 NO Predicted change in Energy=-9.278667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355912 -0.169447 -1.384793 2 1 0 0.503673 -1.137935 -1.829337 3 6 0 -0.946500 0.286573 -1.222293 4 1 0 -1.735711 -0.175597 -1.789157 5 1 0 -1.110296 1.329162 -1.021729 6 6 0 1.391184 0.373688 -0.634592 7 1 0 1.365533 1.421150 -0.397696 8 1 0 2.385116 -0.021439 -0.752121 9 6 0 -0.355258 0.168928 1.384579 10 1 0 -0.503990 1.136979 1.829811 11 6 0 0.947221 -0.286286 1.223152 12 1 0 1.735705 0.175436 1.791261 13 1 0 1.109472 -1.328724 1.020950 14 6 0 -1.390714 -0.373681 0.633515 15 1 0 -1.367196 -1.421155 0.396288 16 1 0 -2.384152 0.022347 0.752163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075835 0.000000 3 C 1.389474 2.121492 0.000000 4 H 2.130360 2.437735 1.076007 0.000000 5 H 2.127771 3.056745 1.074265 1.801218 0.000000 6 C 1.389095 2.121343 2.412000 3.378195 2.705588 7 H 2.126898 3.056357 2.704204 3.755460 2.554918 8 H 2.130692 2.438603 3.378697 4.252108 3.756956 9 C 2.879180 3.574200 2.675666 3.478066 2.776066 10 H 3.574893 4.424927 3.199116 4.041895 2.921613 11 C 2.676691 3.199958 3.145560 4.035391 3.447106 12 H 3.479956 4.043709 4.035850 4.999335 4.164579 13 H 2.774774 2.920192 3.445046 4.161906 4.020480 14 C 2.676935 3.199754 2.019229 2.455117 2.391264 15 H 2.776351 2.921262 2.390215 2.542320 3.104999 16 H 3.480132 4.043505 2.456652 2.630203 2.545029 6 7 8 9 10 6 C 0.000000 7 H 1.074223 0.000000 8 H 1.076030 1.801730 0.000000 9 C 2.677506 2.775912 3.480140 0.000000 10 H 3.201184 2.921927 4.044161 1.075861 0.000000 11 C 2.020862 2.391123 2.457517 1.389146 2.121257 12 H 2.458204 2.545656 2.632354 2.130155 2.437680 13 H 2.391315 3.104824 2.545593 2.126175 3.055684 14 C 3.147318 3.446986 4.037444 1.389492 2.121201 15 H 3.448600 4.022054 4.166281 2.128168 3.056822 16 H 4.037288 4.164009 5.001071 2.130223 2.436953 11 12 13 14 15 11 C 0.000000 12 H 1.075938 0.000000 13 H 1.074193 1.802234 0.000000 14 C 2.412726 3.378816 2.704282 0.000000 15 H 2.707057 3.758065 2.555901 1.074259 0.000000 16 H 3.378629 4.251634 3.755402 1.076028 1.801262 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 1.412648 -0.011300 0.277584 2 1 0 1.804895 -0.015010 1.279358 3 6 0 0.966168 -1.213535 -0.257132 4 1 0 1.281756 -2.136139 0.197837 5 1 0 0.811135 -1.284228 -1.317798 6 6 0 0.987486 1.198371 -0.256756 7 1 0 0.832144 1.270604 -1.317230 8 1 0 1.318369 2.115811 0.197841 9 6 0 -1.412505 0.011497 -0.277094 10 1 0 -1.805691 0.014426 -1.278529 11 6 0 -0.966982 1.214097 0.256752 12 1 0 -1.283989 2.136296 -0.197890 13 1 0 -0.810741 1.282887 1.317292 14 6 0 -0.986515 -1.198550 0.256767 15 1 0 -0.831387 -1.272930 1.317161 16 1 0 -1.318287 -2.115199 -0.198773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909844 4.0344613 2.4718402 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7695954880 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.000199 -0.000192 0.010458 Ang= -1.20 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619321255 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0017 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 0.000080196 0.000075453 0.000061321 2 1 0.000004075 -0.000001912 0.000004037 3 6 -0.000271528 -0.000027802 0.000096536 4 1 0.000040550 0.000018408 -0.000082345 5 1 0.000085934 0.000007197 -0.000060964 6 6 -0.000068005 0.000154272 -0.000072289 7 1 0.000082638 0.000020982 -0.000078674 8 1 -0.000068383 -0.000008816 -0.000021910 9 6 0.000090255 0.000046099 0.000085346 10 1 0.000007435 0.000007206 -0.000009086 11 6 -0.000396302 -0.000267626 0.000135502 12 1 0.000051023 -0.000029064 -0.000045602 13 1 0.000200757 -0.000013299 0.000095837 14 6 0.000078350 0.000035484 -0.000299828 15 1 0.000063049 -0.000020159 0.000179941 16 1 0.000019955 0.000003578 0.000012176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396302 RMS 0.000114254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344497 RMS 0.000087390 Search for a saddle point. Step number 14 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23180 -0.00043 0.00748 0.00969 0.01488 Eigenvalues --- 0.01583 0.01801 0.02225 0.02473 0.02659 Eigenvalues --- 0.03719 0.04557 0.05574 0.06074 0.07030 Eigenvalues --- 0.08677 0.09589 0.12195 0.12566 0.13068 Eigenvalues --- 0.13270 0.13717 0.15163 0.16009 0.18001 Eigenvalues --- 0.25632 0.26736 0.31462 0.34166 0.35807 Eigenvalues --- 0.36729 0.38850 0.39317 0.39905 0.40033 Eigenvalues --- 0.40285 0.40368 0.40984 0.48635 0.54940 Eigenvalues --- 0.65398 1.00264 Eigenvectors required to have negative eigenvalues: R8 D13 D33 R15 R2 1 0.27679 -0.24174 -0.23270 0.22196 0.21594 D4 R3 D30 R14 A3 1 0.21584 -0.20763 0.20438 -0.19871 -0.18335 RFO step: Lambda0=2.972741472D-07 Lambda=-4.68995091D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.820 Iteration 1 RMS(Cart)= 0.07568975 RMS(Int)= 0.00529936 Iteration 2 RMS(Cart)= 0.00586501 RMS(Int)= 0.00173054 Iteration 3 RMS(Cart)= 0.00002399 RMS(Int)= 0.00173046 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00173046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 0.00000 0.00000 0.00202 0.00202 2.03505 R2 2.62572 0.00013 0.00000 -0.01100 -0.01100 2.61472 R3 2.62501 0.00001 0.00000 0.00955 0.00955 2.63456 R4 2.03336 0.00001 0.00000 -0.00015 -0.00015 2.03321 R5 2.03007 -0.00002 0.00000 -0.00157 -0.00157 2.02849 R6 2.02999 -0.00007 0.00000 0.00074 0.00168 2.03167 R7 2.03340 -0.00001 0.00000 -0.00462 -0.00451 2.02889 R8 3.81888 0.00003 0.00000 0.10681 0.10398 3.92285 R9 4.51893 0.00012 0.00000 0.11455 0.11173 4.63066 R10 4.51857 0.00007 0.00000 0.15009 0.14906 4.66762 R11 4.81059 0.00002 0.00000 0.08840 0.08983 4.90042 R12 4.81047 -0.00002 0.00000 0.02026 0.02387 4.83434 R13 2.03308 0.00000 0.00000 -0.00041 -0.00041 2.03267 R14 2.62511 -0.00022 0.00000 0.00626 0.00626 2.63137 R15 2.62576 -0.00007 0.00000 -0.01301 -0.01301 2.61275 R16 2.03323 0.00000 0.00000 0.00335 0.00359 2.03681 R17 2.02993 -0.00005 0.00000 0.00300 0.00397 2.03389 R18 2.03006 -0.00002 0.00000 -0.00124 -0.00124 2.02882 R19 2.03340 -0.00002 0.00000 -0.00229 -0.00229 2.03111 A1 2.06294 -0.00006 0.00000 -0.01179 -0.01333 2.04961 A2 2.06324 -0.00007 0.00000 -0.01705 -0.01863 2.04461 A3 2.10261 0.00015 0.00000 0.05938 0.05785 2.16046 A4 2.07707 -0.00004 0.00000 -0.00756 -0.00781 2.06927 A5 2.07519 -0.00012 0.00000 0.00093 0.00068 2.07587 A6 1.98601 0.00007 0.00000 0.03101 0.03072 2.01673 A7 2.07437 -0.00001 0.00000 0.00042 -0.00021 2.07416 A8 2.07814 0.00001 0.00000 -0.06543 -0.06555 2.01259 A9 1.77731 0.00002 0.00000 0.01448 0.01569 1.79300 A10 1.57853 0.00009 0.00000 0.07959 0.08113 1.65966 A11 1.98691 -0.00003 0.00000 0.02581 0.02464 2.01155 A12 2.13968 0.00001 0.00000 0.00780 0.00205 2.14173 A13 1.75525 -0.00003 0.00000 0.02816 0.02471 1.77996 A14 1.27552 -0.00001 0.00000 0.02523 0.02086 1.29638 A15 2.06300 0.00014 0.00000 -0.00463 -0.00589 2.05710 A16 2.06241 0.00018 0.00000 0.01616 0.01508 2.07749 A17 2.10358 -0.00034 0.00000 0.01565 0.01450 2.11807 A18 1.77807 -0.00016 0.00000 -0.02448 -0.02246 1.75561 A19 1.75611 -0.00003 0.00000 0.01994 0.01685 1.77296 A20 1.57960 -0.00011 0.00000 0.02917 0.03043 1.61003 A21 2.13998 0.00003 0.00000 -0.01933 -0.02586 2.11411 A22 2.07731 0.00008 0.00000 -0.03533 -0.03547 2.04184 A23 2.07316 0.00012 0.00000 0.05760 0.05891 2.13208 A24 1.98794 -0.00014 0.00000 -0.02391 -0.02410 1.96384 A25 1.27493 0.00000 0.00000 0.06025 0.05468 1.32961 A26 2.07581 -0.00022 0.00000 -0.03065 -0.03062 2.04519 A27 2.07680 0.00004 0.00000 0.00529 0.00531 2.08211 A28 1.98606 0.00009 0.00000 0.02986 0.02989 2.01595 D1 -0.31539 -0.00006 0.00000 0.02718 0.02740 -0.28799 D2 -2.87057 0.00009 0.00000 -0.02764 -0.02754 -2.89812 D3 -3.10258 -0.00011 0.00000 -0.06492 -0.06502 3.11559 D4 0.62542 0.00004 0.00000 -0.11973 -0.11996 0.50546 D5 2.87267 -0.00004 0.00000 -0.15688 -0.15608 2.71659 D6 0.31507 0.00000 0.00000 -0.09319 -0.09528 0.21979 D7 -1.59293 0.00002 0.00000 -0.10980 -0.10748 -1.70042 D8 -1.17184 0.00003 0.00000 -0.09080 -0.09183 -1.26368 D9 -0.62339 0.00000 0.00000 -0.06373 -0.06291 -0.68630 D10 3.10220 0.00005 0.00000 -0.00003 -0.00211 3.10009 D11 1.19420 0.00007 0.00000 -0.01664 -0.01432 1.17988 D12 1.61529 0.00007 0.00000 0.00236 0.00133 1.61662 D13 2.24308 0.00004 0.00000 -0.01239 -0.01242 2.23066 D14 -1.45343 0.00001 0.00000 -0.10175 -0.10193 -1.55536 D15 0.30105 -0.00009 0.00000 -0.13507 -0.13514 0.16591 D16 -0.95901 0.00005 0.00000 0.09450 0.09427 -0.86473 D17 -3.10476 0.00003 0.00000 0.13416 0.13452 -2.97024 D18 -3.10507 0.00004 0.00000 0.14971 0.15047 -2.95459 D19 1.03236 0.00002 0.00000 0.18937 0.19072 1.22309 D20 -1.59364 0.00007 0.00000 -0.10894 -0.10776 -1.70141 D21 -1.17229 0.00006 0.00000 -0.10381 -0.10508 -1.27737 D22 0.31556 -0.00003 0.00000 -0.11565 -0.11576 0.19980 D23 2.87164 0.00004 0.00000 -0.12640 -0.12569 2.74595 D24 1.19397 0.00003 0.00000 -0.02024 -0.01931 1.17466 D25 1.61533 0.00002 0.00000 -0.01510 -0.01663 1.59870 D26 3.10317 -0.00007 0.00000 -0.02694 -0.02730 3.07587 D27 -0.62393 0.00000 0.00000 -0.03769 -0.03724 -0.66117 D28 -2.87068 0.00011 0.00000 0.01060 0.01099 -2.85970 D29 -0.31475 -0.00005 0.00000 0.02859 0.02896 -0.28578 D30 0.62477 0.00015 0.00000 -0.07396 -0.07433 0.55044 D31 -3.10248 0.00000 0.00000 -0.05597 -0.05635 3.12435 D32 0.30154 -0.00012 0.00000 -0.14893 -0.14932 0.15222 D33 2.24428 -0.00014 0.00000 -0.07084 -0.07251 2.17177 D34 -1.45422 -0.00001 0.00000 -0.08654 -0.08729 -1.54151 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.253222 0.001800 NO RMS Displacement 0.077873 0.001200 NO Predicted change in Energy=-1.676449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.319807 -0.151064 -1.384633 2 1 0 0.457475 -1.090324 -1.893122 3 6 0 -0.974122 0.323212 -1.260911 4 1 0 -1.739132 -0.099581 -1.888309 5 1 0 -1.127180 1.344702 -0.968697 6 6 0 1.398535 0.338432 -0.649522 7 1 0 1.464481 1.395859 -0.466861 8 1 0 2.335567 -0.155366 -0.825149 9 6 0 -0.369910 0.170758 1.388879 10 1 0 -0.548356 1.114493 1.873164 11 6 0 0.947432 -0.268017 1.283875 12 1 0 1.688014 0.266108 1.856570 13 1 0 1.196605 -1.307099 1.154949 14 6 0 -1.380036 -0.398518 0.635772 15 1 0 -1.281183 -1.438720 0.389127 16 1 0 -2.387995 -0.044877 0.754867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076904 0.000000 3 C 1.383653 2.108849 0.000000 4 H 2.120275 2.409705 1.075929 0.000000 5 H 2.122284 3.048778 1.073433 1.818275 0.000000 6 C 1.394148 2.115059 2.450209 3.401676 2.737460 7 H 2.132031 3.037991 2.779904 3.810510 2.640296 8 H 2.091968 2.354133 3.372382 4.211483 3.776430 9 C 2.876047 3.611983 2.722076 3.561995 2.740394 10 H 3.601191 4.478596 3.260341 4.128026 2.909330 11 C 2.743816 3.318065 3.243125 4.160378 3.461063 12 H 3.542798 4.173047 4.099868 5.089516 4.131684 13 H 2.924836 3.143889 3.634054 4.397507 4.116054 14 C 2.651930 3.201616 2.069557 2.566962 2.382661 15 H 2.714305 2.890151 2.433376 2.681366 3.100780 16 H 3.452669 4.025109 2.489556 2.722204 2.547794 6 7 8 9 10 6 C 0.000000 7 H 1.075113 0.000000 8 H 1.073643 1.814789 0.000000 9 C 2.703810 2.882643 3.511108 0.000000 10 H 3.279725 3.099419 4.148547 1.075644 0.000000 11 C 2.075885 2.470000 2.527368 1.392459 2.120372 12 H 2.523792 2.593191 2.790803 2.112553 2.391941 13 H 2.450441 3.163544 2.558225 2.166277 3.069989 14 C 3.148894 3.539332 3.999890 1.382606 2.124155 15 H 3.379045 4.038097 4.025214 2.102461 3.042745 16 H 4.056728 4.290677 4.982037 2.126296 2.445199 11 12 13 14 15 11 C 0.000000 12 H 1.077836 0.000000 13 H 1.076291 1.791295 0.000000 14 C 2.419541 3.368235 2.781033 0.000000 15 H 2.671675 3.725045 2.596775 1.073603 0.000000 16 H 3.384482 4.233711 3.821338 1.074815 1.817029 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 1.363335 0.348611 0.265947 2 1 0 1.800903 0.452864 1.244409 3 6 0 1.305672 -0.923905 -0.274306 4 1 0 1.920714 -1.694187 0.156985 5 1 0 1.089944 -1.034955 -1.319958 6 6 0 0.637727 1.432993 -0.225233 7 1 0 0.528299 1.544726 -1.288910 8 1 0 0.754702 2.349301 0.321948 9 6 0 -1.362556 -0.385243 -0.284161 10 1 0 -1.774653 -0.529483 -1.267208 11 6 0 -1.321648 0.911922 0.220447 12 1 0 -1.873699 1.664245 -0.318981 13 1 0 -1.272394 1.114581 1.276338 14 6 0 -0.626330 -1.404485 0.290919 15 1 0 -0.456005 -1.349440 1.349495 16 1 0 -0.695014 -2.397003 -0.115797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601016 3.9111822 2.4116060 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0993952184 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990420 0.003708 0.002743 -0.138013 Ang= 15.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724494. 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(RHF) = -231.615548781 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0019 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 0.002890473 -0.000769024 -0.007052024 2 1 -0.001127728 -0.001303936 0.002387325 3 6 0.009808309 0.002694244 0.006126656 4 1 -0.002055092 -0.000459125 0.004320927 5 1 -0.001533379 0.000563124 -0.003260463 6 6 -0.007163163 -0.003743883 -0.001051112 7 1 0.000029231 -0.001980145 0.004944312 8 1 0.004462737 0.002812914 0.003376435 9 6 -0.000327963 -0.004089780 0.003667330 10 1 0.000240235 0.001482029 -0.003162802 11 6 0.004035171 0.008253757 -0.005451476 12 1 0.000864874 -0.000639252 -0.001509984 13 1 -0.005200069 0.001343241 -0.003872309 14 6 -0.000369940 -0.003265677 0.003703225 15 1 -0.003918979 0.000152995 -0.002297242 16 1 -0.000634716 -0.001051480 -0.000868798 ------------------------------------------------------------------- Cartesian Forces: Max 0.009808309 RMS 0.003623304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016726101 RMS 0.003506670 Search for a saddle point. Step number 15 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23137 0.00596 0.00911 0.01222 0.01490 Eigenvalues --- 0.01585 0.01811 0.02196 0.02521 0.02671 Eigenvalues --- 0.03781 0.04557 0.05580 0.06103 0.07070 Eigenvalues --- 0.08670 0.10021 0.12192 0.12677 0.13014 Eigenvalues --- 0.13439 0.13912 0.15290 0.16186 0.17993 Eigenvalues --- 0.26353 0.26868 0.31429 0.34130 0.35754 Eigenvalues --- 0.36678 0.38859 0.39337 0.39908 0.40040 Eigenvalues --- 0.40307 0.40369 0.41102 0.48651 0.54988 Eigenvalues --- 0.65999 1.00002 Eigenvectors required to have negative eigenvalues: R8 D13 D33 R15 R2 1 0.27627 -0.24237 -0.23971 0.22062 0.21493 D4 R3 D30 R14 A3 1 0.21136 -0.20599 0.20201 -0.19764 -0.17561 RFO step: Lambda0=1.412557604D-04 Lambda=-6.01597055D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05171752 RMS(Int)= 0.00219908 Iteration 2 RMS(Cart)= 0.00212876 RMS(Int)= 0.00065582 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00065582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03505 -0.00013 0.00000 -0.00215 -0.00215 2.03290 R2 2.61472 -0.00421 0.00000 0.00476 0.00476 2.61949 R3 2.63456 -0.00776 0.00000 -0.00701 -0.00701 2.62755 R4 2.03321 -0.00088 0.00000 -0.00057 -0.00057 2.03264 R5 2.02849 -0.00013 0.00000 0.00106 0.00106 2.02955 R6 2.03167 -0.00051 0.00000 -0.00094 -0.00064 2.03103 R7 2.02889 0.00122 0.00000 0.00572 0.00563 2.03452 R8 3.92285 -0.00284 0.00000 -0.07596 -0.07692 3.84593 R9 4.63066 -0.00306 0.00000 -0.08670 -0.08803 4.54264 R10 4.66762 -0.00055 0.00000 -0.09899 -0.09910 4.56852 R11 4.90042 -0.00212 0.00000 -0.07383 -0.07361 4.82681 R12 4.83434 0.00008 0.00000 -0.04125 -0.03950 4.79485 R13 2.03267 -0.00016 0.00000 0.00060 0.00060 2.03328 R14 2.63137 0.00269 0.00000 -0.00308 -0.00308 2.62829 R15 2.61275 0.00502 0.00000 0.00780 0.00780 2.62055 R16 2.03681 0.00085 0.00000 -0.00350 -0.00347 2.03334 R17 2.03389 -0.00118 0.00000 -0.00415 -0.00398 2.02991 R18 2.02882 0.00002 0.00000 0.00068 0.00068 2.02949 R19 2.03111 0.00015 0.00000 0.00211 0.00211 2.03321 A1 2.04961 0.00815 0.00000 0.01729 0.01648 2.06610 A2 2.04461 0.00749 0.00000 0.01712 0.01633 2.06094 A3 2.16046 -0.01673 0.00000 -0.04989 -0.05067 2.10979 A4 2.06927 0.00343 0.00000 0.01281 0.01272 2.08198 A5 2.07587 0.00072 0.00000 -0.00241 -0.00250 2.07336 A6 2.01673 -0.00290 0.00000 -0.02521 -0.02532 1.99141 A7 2.07416 0.00060 0.00000 0.00896 0.00875 2.08292 A8 2.01259 0.00502 0.00000 0.04646 0.04634 2.05893 A9 1.79300 -0.00593 0.00000 -0.01513 -0.01461 1.77838 A10 1.65966 -0.00557 0.00000 -0.05505 -0.05444 1.60522 A11 2.01155 -0.00292 0.00000 -0.02594 -0.02657 1.98498 A12 2.14173 0.00155 0.00000 0.00501 0.00347 2.14521 A13 1.77996 0.00018 0.00000 -0.01597 -0.01730 1.76266 A14 1.29638 -0.00094 0.00000 -0.00738 -0.00861 1.28777 A15 2.05710 -0.00219 0.00000 0.00074 0.00020 2.05731 A16 2.07749 -0.00251 0.00000 -0.01488 -0.01531 2.06217 A17 2.11807 0.00479 0.00000 0.00086 0.00039 2.11847 A18 1.75561 0.00280 0.00000 0.02824 0.02895 1.78456 A19 1.77296 -0.00110 0.00000 -0.00685 -0.00771 1.76525 A20 1.61003 0.00398 0.00000 0.00267 0.00314 1.61317 A21 2.11411 0.00011 0.00000 0.01517 0.01303 2.12714 A22 2.04184 0.00246 0.00000 0.01681 0.01654 2.05838 A23 2.13208 -0.00508 0.00000 -0.04951 -0.04846 2.08362 A24 1.96384 0.00146 0.00000 0.02478 0.02430 1.98813 A25 1.32961 -0.00071 0.00000 -0.02671 -0.02904 1.30057 A26 2.04519 0.00585 0.00000 0.03492 0.03490 2.08009 A27 2.08211 -0.00032 0.00000 -0.00373 -0.00376 2.07835 A28 2.01595 -0.00394 0.00000 -0.02531 -0.02534 1.99060 D1 -0.28799 0.00216 0.00000 -0.01816 -0.01810 -0.30609 D2 -2.89812 0.00050 0.00000 0.01926 0.01927 -2.87884 D3 3.11559 0.00572 0.00000 0.04842 0.04841 -3.11919 D4 0.50546 0.00406 0.00000 0.08584 0.08579 0.59125 D5 2.71659 0.00423 0.00000 0.09689 0.09720 2.81379 D6 0.21979 0.00110 0.00000 0.06078 0.05966 0.27945 D7 -1.70042 0.00229 0.00000 0.06932 0.07014 -1.63027 D8 -1.26368 0.00204 0.00000 0.06372 0.06353 -1.20014 D9 -0.68630 0.00078 0.00000 0.03054 0.03094 -0.65536 D10 3.10009 -0.00235 0.00000 -0.00556 -0.00660 3.09349 D11 1.17988 -0.00115 0.00000 0.00298 0.00388 1.18376 D12 1.61662 -0.00141 0.00000 -0.00262 -0.00273 1.61389 D13 2.23066 -0.00560 0.00000 0.00120 0.00147 2.23213 D14 -1.55536 0.00034 0.00000 0.06299 0.06291 -1.49245 D15 0.16591 0.00083 0.00000 0.07164 0.07203 0.23794 D16 -0.86473 0.00410 0.00000 -0.04612 -0.04599 -0.91073 D17 -2.97024 0.00084 0.00000 -0.07173 -0.07149 -3.04173 D18 -2.95459 0.00077 0.00000 -0.08507 -0.08452 -3.03911 D19 1.22309 -0.00248 0.00000 -0.11069 -0.11002 1.11307 D20 -1.70141 0.00101 0.00000 0.06122 0.06117 -1.64023 D21 -1.27737 0.00141 0.00000 0.06505 0.06466 -1.21271 D22 0.19980 0.00231 0.00000 0.07639 0.07653 0.27634 D23 2.74595 0.00079 0.00000 0.07106 0.07158 2.81753 D24 1.17466 0.00097 0.00000 0.00234 0.00219 1.17685 D25 1.59870 0.00137 0.00000 0.00618 0.00567 1.60437 D26 3.07587 0.00227 0.00000 0.01752 0.01755 3.09342 D27 -0.66117 0.00076 0.00000 0.01219 0.01259 -0.64858 D28 -2.85970 -0.00095 0.00000 -0.01328 -0.01311 -2.87280 D29 -0.28578 0.00076 0.00000 -0.01034 -0.01015 -0.29594 D30 0.55044 -0.00097 0.00000 0.04392 0.04373 0.59417 D31 3.12435 0.00073 0.00000 0.04686 0.04669 -3.11215 D32 0.15222 0.00203 0.00000 0.08956 0.08914 0.24135 D33 2.17177 0.00328 0.00000 0.06047 0.05999 2.23176 D34 -1.54151 0.00225 0.00000 0.05430 0.05409 -1.48742 Item Value Threshold Converged? Maximum Force 0.016726 0.000450 NO RMS Force 0.003507 0.000300 NO Maximum Displacement 0.182286 0.001800 NO RMS Displacement 0.051313 0.001200 NO Predicted change in Energy=-3.403568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346772 -0.168910 -1.385863 2 1 0 0.483737 -1.131467 -1.846293 3 6 0 -0.945466 0.305163 -1.222004 4 1 0 -1.744011 -0.135951 -1.791847 5 1 0 -1.090242 1.345168 -0.996419 6 6 0 1.399694 0.359004 -0.646955 7 1 0 1.419133 1.412786 -0.436471 8 1 0 2.376294 -0.074608 -0.778661 9 6 0 -0.367521 0.161318 1.381641 10 1 0 -0.535572 1.117695 1.845107 11 6 0 0.947154 -0.268419 1.235464 12 1 0 1.707649 0.231321 1.809641 13 1 0 1.145126 -1.310193 1.064044 14 6 0 -1.395855 -0.393656 0.634937 15 1 0 -1.351741 -1.434913 0.375650 16 1 0 -2.395150 -0.014338 0.758029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.386172 2.120439 0.000000 4 H 2.130090 2.440671 1.075629 0.000000 5 H 2.123465 3.055064 1.073992 1.803839 0.000000 6 C 1.390440 2.121060 2.415234 3.382107 2.700819 7 H 2.133791 3.055453 2.726760 3.773740 2.571979 8 H 2.120506 2.416312 3.372664 4.243492 3.752339 9 C 2.877211 3.579873 2.670895 3.471905 2.752998 10 H 3.587903 4.441189 3.199280 4.032294 2.904079 11 C 2.691043 3.233703 3.154386 4.052719 3.425776 12 H 3.496200 4.089133 4.029310 5.001956 4.116166 13 H 2.818145 2.989890 3.493704 4.228720 4.036498 14 C 2.677852 3.199021 2.034559 2.465138 2.403795 15 H 2.755111 2.897946 2.396962 2.557190 3.111239 16 H 3.484006 4.039611 2.474711 2.634509 2.574710 6 7 8 9 10 6 C 0.000000 7 H 1.074773 0.000000 8 H 1.076621 1.801553 0.000000 9 C 2.697653 2.839689 3.500155 0.000000 10 H 3.245187 3.018865 4.096914 1.075964 0.000000 11 C 2.035179 2.417556 2.477237 1.390831 2.119304 12 H 2.479113 2.554236 2.690722 2.120003 2.412251 13 H 2.403860 3.121096 2.537323 2.134084 3.054414 14 C 3.166203 3.512165 4.040935 1.386735 2.118674 15 H 3.440096 4.055450 4.132930 2.128066 3.056345 16 H 4.063768 4.244086 5.013155 2.128622 2.433366 11 12 13 14 15 11 C 0.000000 12 H 1.075998 0.000000 13 H 1.074184 1.802391 0.000000 14 C 2.421984 3.376723 2.735097 0.000000 15 H 2.717519 3.767298 2.593026 1.073962 0.000000 16 H 3.385779 4.242546 3.782385 1.075930 1.803593 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 1.408675 -0.084082 0.279415 2 1 0 1.810384 -0.121739 1.276653 3 6 0 0.911458 -1.253138 -0.275163 4 1 0 1.184723 -2.198898 0.158246 5 1 0 0.737385 -1.290052 -1.334310 6 6 0 1.055928 1.157481 -0.237708 7 1 0 0.945518 1.273268 -1.300507 8 1 0 1.433161 2.036164 0.256987 9 6 0 -1.410858 0.066153 -0.273764 10 1 0 -1.825073 0.074837 -1.266764 11 6 0 -0.920352 1.263332 0.236703 12 1 0 -1.204212 2.175998 -0.257501 13 1 0 -0.782414 1.367028 1.296935 14 6 0 -1.045638 -1.155149 0.272195 15 1 0 -0.869089 -1.224347 1.329284 16 1 0 -1.425671 -2.059842 -0.169087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5768971 4.0034009 2.4547070 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2922531630 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986985 -0.004308 -0.001805 0.160742 Ang= -18.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724608. 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(RHF) = -231.618973533 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0018 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 0.000364226 0.000877032 -0.001533175 2 1 -0.000525885 -0.000516100 0.000895766 3 6 -0.000037889 0.000229422 -0.000544149 4 1 -0.000042901 -0.000051431 -0.000064605 5 1 -0.000578723 -0.000077163 0.000016861 6 6 0.000281355 -0.001843467 0.000867336 7 1 -0.001291334 -0.000730015 0.001504576 8 1 0.000282426 0.000798466 0.001061696 9 6 -0.000086892 -0.000400628 0.002188218 10 1 -0.000097517 0.000501445 -0.001135641 11 6 -0.000376190 0.001606905 -0.001638053 12 1 0.001089302 -0.000722376 -0.000501301 13 1 -0.000396942 0.000189378 -0.001043098 14 6 0.001452246 0.000067966 0.000037030 15 1 -0.000154307 -0.000009287 0.000255311 16 1 0.000119025 0.000079852 -0.000366772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002188218 RMS 0.000833548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001832023 RMS 0.000565462 Search for a saddle point. Step number 16 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23273 0.00588 0.00766 0.01029 0.01490 Eigenvalues --- 0.01575 0.01825 0.02172 0.02393 0.02662 Eigenvalues --- 0.03896 0.04570 0.05624 0.06085 0.07142 Eigenvalues --- 0.08756 0.10208 0.12205 0.12612 0.13050 Eigenvalues --- 0.13357 0.13873 0.15182 0.16142 0.18050 Eigenvalues --- 0.26644 0.27341 0.31473 0.34150 0.35842 Eigenvalues --- 0.36730 0.38881 0.39349 0.39909 0.40042 Eigenvalues --- 0.40321 0.40369 0.41162 0.48642 0.54993 Eigenvalues --- 0.66472 1.00133 Eigenvectors required to have negative eigenvalues: R8 D13 D33 R15 D4 1 0.28077 -0.24166 -0.23575 0.22126 0.21464 R2 D30 R3 R14 A3 1 0.21422 0.20584 -0.20538 -0.19530 -0.17868 RFO step: Lambda0=2.437606518D-06 Lambda=-1.24642014D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05102341 RMS(Int)= 0.00233524 Iteration 2 RMS(Cart)= 0.00236341 RMS(Int)= 0.00075913 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00075912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03290 0.00001 0.00000 0.00082 0.00082 2.03372 R2 2.61949 0.00058 0.00000 0.01330 0.01330 2.63278 R3 2.62755 0.00110 0.00000 -0.00449 -0.00449 2.62306 R4 2.03264 0.00009 0.00000 0.00227 0.00227 2.03492 R5 2.02955 0.00001 0.00000 0.00078 0.00078 2.03033 R6 2.03103 0.00017 0.00000 -0.00232 -0.00204 2.02899 R7 2.03452 -0.00015 0.00000 -0.00360 -0.00364 2.03088 R8 3.84593 -0.00047 0.00000 -0.04965 -0.05084 3.79509 R9 4.54264 -0.00036 0.00000 -0.03432 -0.03475 4.50789 R10 4.56852 -0.00110 0.00000 -0.09372 -0.09493 4.47359 R11 4.82681 -0.00039 0.00000 -0.05379 -0.05225 4.77456 R12 4.79485 -0.00038 0.00000 0.00720 0.00775 4.80260 R13 2.03328 -0.00003 0.00000 -0.00096 -0.00096 2.03232 R14 2.62829 -0.00099 0.00000 -0.00787 -0.00787 2.62042 R15 2.62055 -0.00107 0.00000 0.00991 0.00991 2.63046 R16 2.03334 -0.00006 0.00000 0.00155 0.00168 2.03502 R17 2.02991 0.00019 0.00000 0.00097 0.00152 2.03144 R18 2.02949 -0.00006 0.00000 0.00099 0.00099 2.03048 R19 2.03321 -0.00012 0.00000 0.00000 0.00000 2.03321 A1 2.06610 -0.00099 0.00000 -0.01497 -0.01538 2.05072 A2 2.06094 -0.00062 0.00000 0.00173 0.00119 2.06213 A3 2.10979 0.00160 0.00000 -0.00286 -0.00332 2.10647 A4 2.08198 -0.00037 0.00000 -0.01330 -0.01332 2.06866 A5 2.07336 0.00088 0.00000 0.01833 0.01831 2.09168 A6 1.99141 -0.00036 0.00000 -0.01405 -0.01407 1.97734 A7 2.08292 -0.00040 0.00000 -0.02150 -0.02112 2.06180 A8 2.05893 0.00017 0.00000 0.03123 0.03116 2.09009 A9 1.77838 0.00086 0.00000 0.01355 0.01378 1.79217 A10 1.60522 0.00046 0.00000 -0.02183 -0.02114 1.58408 A11 1.98498 0.00017 0.00000 0.00737 0.00691 1.99188 A12 2.14521 -0.00026 0.00000 -0.01280 -0.01583 2.12938 A13 1.76266 -0.00034 0.00000 -0.01713 -0.01817 1.74449 A14 1.28777 0.00003 0.00000 -0.01346 -0.01594 1.27184 A15 2.05731 0.00096 0.00000 0.01511 0.01427 2.07158 A16 2.06217 0.00064 0.00000 0.00377 0.00306 2.06523 A17 2.11847 -0.00183 0.00000 -0.03822 -0.03896 2.07951 A18 1.78456 -0.00034 0.00000 -0.01097 -0.01019 1.77437 A19 1.76525 0.00012 0.00000 -0.01972 -0.02119 1.74405 A20 1.61317 -0.00066 0.00000 -0.05114 -0.05057 1.56259 A21 2.12714 0.00027 0.00000 0.02805 0.02579 2.15293 A22 2.05838 0.00035 0.00000 0.03871 0.03872 2.09710 A23 2.08362 -0.00025 0.00000 -0.01578 -0.01559 2.06803 A24 1.98813 0.00004 0.00000 -0.00960 -0.00967 1.97846 A25 1.30057 -0.00038 0.00000 -0.04084 -0.04236 1.25820 A26 2.08009 -0.00007 0.00000 -0.01264 -0.01302 2.06707 A27 2.07835 0.00023 0.00000 -0.00110 -0.00147 2.07687 A28 1.99060 -0.00010 0.00000 -0.01200 -0.01245 1.97815 D1 -0.30609 0.00000 0.00000 -0.01618 -0.01598 -0.32207 D2 -2.87884 -0.00016 0.00000 0.00536 0.00554 -2.87330 D3 -3.11919 0.00015 0.00000 0.03886 0.03868 -3.08051 D4 0.59125 -0.00001 0.00000 0.06040 0.06020 0.65145 D5 2.81379 0.00048 0.00000 0.08658 0.08686 2.90065 D6 0.27945 0.00053 0.00000 0.05401 0.05397 0.33343 D7 -1.63027 0.00033 0.00000 0.05319 0.05375 -1.57652 D8 -1.20014 0.00030 0.00000 0.04270 0.04212 -1.15802 D9 -0.65536 0.00025 0.00000 0.02865 0.02882 -0.62654 D10 3.09349 0.00031 0.00000 -0.00392 -0.00407 3.08942 D11 1.18376 0.00010 0.00000 -0.00474 -0.00429 1.17947 D12 1.61389 0.00007 0.00000 -0.01523 -0.01592 1.59797 D13 2.23213 0.00089 0.00000 0.03262 0.03221 2.26434 D14 -1.49245 0.00084 0.00000 0.07232 0.07206 -1.42039 D15 0.23794 0.00083 0.00000 0.09766 0.09599 0.33392 D16 -0.91073 -0.00035 0.00000 -0.06235 -0.06233 -0.97305 D17 -3.04173 -0.00065 0.00000 -0.09292 -0.09271 -3.13444 D18 -3.03911 -0.00071 0.00000 -0.09474 -0.09423 -3.13334 D19 1.11307 -0.00101 0.00000 -0.12531 -0.12462 0.98845 D20 -1.64023 0.00047 0.00000 0.08055 0.08163 -1.55861 D21 -1.21271 0.00051 0.00000 0.07492 0.07468 -1.13803 D22 0.27634 0.00054 0.00000 0.06602 0.06528 0.34162 D23 2.81753 0.00081 0.00000 0.08661 0.08665 2.90418 D24 1.17685 -0.00022 0.00000 0.01435 0.01536 1.19221 D25 1.60437 -0.00017 0.00000 0.00872 0.00841 1.61278 D26 3.09342 -0.00014 0.00000 -0.00018 -0.00098 3.09244 D27 -0.64858 0.00013 0.00000 0.02041 0.02038 -0.62819 D28 -2.87280 -0.00008 0.00000 -0.00081 -0.00071 -2.87352 D29 -0.29594 0.00001 0.00000 -0.05404 -0.05373 -0.34966 D30 0.59417 0.00055 0.00000 0.06357 0.06326 0.65743 D31 -3.11215 0.00064 0.00000 0.01034 0.01025 -3.10190 D32 0.24135 0.00084 0.00000 0.08692 0.08757 0.32892 D33 2.23176 -0.00013 0.00000 0.02168 0.02132 2.25308 D34 -1.48742 0.00024 0.00000 0.05742 0.05743 -1.42999 Item Value Threshold Converged? Maximum Force 0.001832 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.159637 0.001800 NO RMS Displacement 0.050603 0.001200 NO Predicted change in Energy=-7.108314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356076 -0.158965 -1.388270 2 1 0 0.501315 -1.129269 -1.830559 3 6 0 -0.954778 0.283541 -1.224302 4 1 0 -1.733360 -0.191774 -1.796538 5 1 0 -1.147681 1.321410 -1.024415 6 6 0 1.384157 0.371706 -0.621352 7 1 0 1.341346 1.414504 -0.369237 8 1 0 2.381645 -0.014320 -0.726103 9 6 0 -0.346167 0.179256 1.391347 10 1 0 -0.487552 1.158832 1.812118 11 6 0 0.946794 -0.292609 1.222713 12 1 0 1.759500 0.146845 1.775951 13 1 0 1.088222 -1.337954 1.015705 14 6 0 -1.371696 -0.363720 0.622534 15 1 0 -1.350317 -1.417091 0.411650 16 1 0 -2.367504 0.029608 0.728756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076199 0.000000 3 C 1.393210 2.117495 0.000000 4 H 2.129202 2.423598 1.076833 0.000000 5 H 2.141304 3.061843 1.074402 1.796920 0.000000 6 C 1.388065 2.120028 2.417010 3.378976 2.733971 7 H 2.117779 3.051540 2.698592 3.751151 2.575496 8 H 2.135958 2.449199 3.386538 4.255653 3.785407 9 C 2.886833 3.579266 2.687546 3.496367 2.789775 10 H 3.562411 4.413882 3.194414 4.049515 2.916868 11 C 2.680305 3.197017 3.152111 4.038474 3.470081 12 H 3.474969 4.027209 4.048149 5.007735 4.203969 13 H 2.775815 2.913628 3.438128 4.145331 4.029091 14 C 2.659033 3.179922 2.000893 2.451995 2.366916 15 H 2.781074 2.922137 2.392685 2.554256 3.098828 16 H 3.454742 4.015372 2.423781 2.613094 2.496063 6 7 8 9 10 6 C 0.000000 7 H 1.073695 0.000000 8 H 1.074697 1.803084 0.000000 9 C 2.661205 2.733714 3.458616 0.000000 10 H 3.169327 2.858067 4.006388 1.075456 0.000000 11 C 2.008276 2.367320 2.436006 1.386666 2.124012 12 H 2.436905 2.526587 2.583276 2.140748 2.464684 13 H 2.385471 3.091628 2.541426 2.121440 3.057986 14 C 3.111725 3.392092 4.003558 1.391980 2.124849 15 H 3.426986 3.984064 4.146057 2.125194 3.056313 16 H 4.001847 4.108418 4.967189 2.132423 2.446025 11 12 13 14 15 11 C 0.000000 12 H 1.076886 0.000000 13 H 1.074989 1.798115 0.000000 14 C 2.395969 3.375713 2.674867 0.000000 15 H 2.683096 3.738739 2.513487 1.074486 0.000000 16 H 3.366362 4.259404 3.727548 1.075929 1.796709 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 1.386496 0.293570 0.266760 2 1 0 1.768860 0.376386 1.269329 3 6 0 1.206327 -0.987990 -0.249164 4 1 0 1.718575 -1.809121 0.222974 5 1 0 1.068470 -1.124438 -1.305912 6 6 0 0.692449 1.373732 -0.260755 7 1 0 0.508070 1.389320 -1.318386 8 1 0 0.806345 2.347386 0.179698 9 6 0 -1.387690 -0.285952 -0.282650 10 1 0 -1.747852 -0.365307 -1.292893 11 6 0 -1.205421 0.976198 0.261958 12 1 0 -1.699890 1.828992 -0.171545 13 1 0 -1.062751 1.060644 1.324086 14 6 0 -0.692474 -1.364216 0.257377 15 1 0 -0.550653 -1.400122 1.321857 16 1 0 -0.807297 -2.335794 -0.190365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6096126 4.0565270 2.4851318 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1798006772 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991370 0.002282 -0.001845 -0.131060 Ang= 15.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724663. 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(RHF) = -231.618884519 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0016 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 0.000007529 -0.002071641 0.001741438 2 1 0.000570254 0.000421739 -0.000718114 3 6 0.000276284 -0.000773951 0.002547559 4 1 0.000214143 -0.000058180 0.000406730 5 1 0.002077236 0.000528607 -0.000998300 6 6 -0.001306269 0.003335724 -0.002035540 7 1 0.001686270 0.000729550 -0.000599913 8 1 0.000458562 -0.000281543 -0.001355591 9 6 0.000224338 0.000332560 -0.003892806 10 1 0.000116725 -0.000272610 0.001039298 11 6 0.002262356 -0.002388842 0.002438704 12 1 -0.001611147 0.000721983 0.000428575 13 1 -0.000073000 0.000276321 0.000084828 14 6 -0.004882768 -0.000442489 0.000563319 15 1 0.000351067 -0.000028981 -0.000662395 16 1 -0.000371579 -0.000028248 0.001012207 ------------------------------------------------------------------- Cartesian Forces: Max 0.004882768 RMS 0.001492197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006819053 RMS 0.001641789 Search for a saddle point. Step number 17 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22950 0.00412 0.00917 0.01076 0.01510 Eigenvalues --- 0.01552 0.01823 0.02134 0.02311 0.02651 Eigenvalues --- 0.04054 0.04547 0.05724 0.06368 0.07176 Eigenvalues --- 0.08774 0.10541 0.12229 0.12519 0.13067 Eigenvalues --- 0.13585 0.13784 0.15067 0.16125 0.18208 Eigenvalues --- 0.26883 0.28288 0.31449 0.34201 0.35890 Eigenvalues --- 0.36744 0.38893 0.39372 0.39912 0.40045 Eigenvalues --- 0.40328 0.40372 0.41256 0.48631 0.55028 Eigenvalues --- 0.67612 1.00125 Eigenvectors required to have negative eigenvalues: R8 D33 D13 R15 R2 1 -0.29202 0.23669 0.23665 -0.21926 -0.21534 D4 D30 R3 R14 A3 1 -0.20957 -0.20464 0.20358 0.19720 0.17494 RFO step: Lambda0=4.016023785D-06 Lambda=-9.46874506D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02268280 RMS(Int)= 0.00035027 Iteration 2 RMS(Cart)= 0.00043435 RMS(Int)= 0.00012442 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03372 -0.00001 0.00000 -0.00071 -0.00071 2.03301 R2 2.63278 -0.00228 0.00000 -0.00488 -0.00488 2.62791 R3 2.62306 -0.00323 0.00000 0.00073 0.00073 2.62379 R4 2.03492 -0.00035 0.00000 -0.00173 -0.00173 2.03319 R5 2.03033 -0.00005 0.00000 -0.00024 -0.00024 2.03009 R6 2.02899 -0.00019 0.00000 0.00071 0.00073 2.02972 R7 2.03088 0.00023 0.00000 0.00217 0.00218 2.03306 R8 3.79509 0.00040 0.00000 0.00820 0.00799 3.80308 R9 4.50789 -0.00042 0.00000 0.00100 0.00101 4.50890 R10 4.47359 0.00156 0.00000 0.02223 0.02210 4.49569 R11 4.77456 0.00000 0.00000 -0.01494 -0.01472 4.75984 R12 4.80260 0.00076 0.00000 -0.01708 -0.01710 4.78550 R13 2.03232 0.00014 0.00000 0.00117 0.00117 2.03349 R14 2.62042 0.00387 0.00000 0.00436 0.00436 2.62478 R15 2.63046 0.00330 0.00000 -0.00161 -0.00161 2.62885 R16 2.03502 0.00008 0.00000 -0.00271 -0.00264 2.03238 R17 2.03144 -0.00050 0.00000 -0.00153 -0.00145 2.02999 R18 2.03048 0.00017 0.00000 -0.00016 -0.00016 2.03032 R19 2.03321 0.00043 0.00000 0.00064 0.00064 2.03385 A1 2.05072 0.00306 0.00000 0.01188 0.01186 2.06258 A2 2.06213 0.00210 0.00000 0.00143 0.00140 2.06353 A3 2.10647 -0.00545 0.00000 -0.00844 -0.00846 2.09801 A4 2.06866 0.00110 0.00000 0.00449 0.00439 2.07305 A5 2.09168 -0.00329 0.00000 -0.02520 -0.02530 2.06638 A6 1.97734 0.00131 0.00000 0.00830 0.00818 1.98553 A7 2.06180 0.00110 0.00000 0.01924 0.01929 2.08109 A8 2.09009 0.00010 0.00000 -0.01049 -0.01053 2.07957 A9 1.79217 -0.00274 0.00000 -0.01342 -0.01335 1.77881 A10 1.58408 -0.00235 0.00000 -0.00237 -0.00225 1.58183 A11 1.99188 -0.00055 0.00000 -0.00814 -0.00811 1.98378 A12 2.12938 0.00064 0.00000 0.00586 0.00539 2.13477 A13 1.74449 0.00092 0.00000 0.00504 0.00484 1.74933 A14 1.27184 -0.00018 0.00000 0.01003 0.00967 1.28151 A15 2.07158 -0.00310 0.00000 -0.00939 -0.00951 2.06206 A16 2.06523 -0.00291 0.00000 -0.00805 -0.00817 2.05706 A17 2.07951 0.00682 0.00000 0.02663 0.02652 2.10602 A18 1.77437 0.00144 0.00000 0.00761 0.00767 1.78204 A19 1.74405 -0.00049 0.00000 0.00055 0.00032 1.74438 A20 1.56259 0.00169 0.00000 0.02228 0.02233 1.58493 A21 2.15293 -0.00061 0.00000 -0.00833 -0.00871 2.14422 A22 2.09710 -0.00078 0.00000 -0.01829 -0.01824 2.07886 A23 2.06803 0.00012 0.00000 0.00776 0.00770 2.07572 A24 1.97846 0.00027 0.00000 0.00812 0.00817 1.98663 A25 1.25820 0.00068 0.00000 0.01619 0.01597 1.27417 A26 2.06707 0.00035 0.00000 0.00802 0.00798 2.07505 A27 2.07687 -0.00086 0.00000 -0.00496 -0.00500 2.07187 A28 1.97815 0.00031 0.00000 0.00675 0.00670 1.98485 D1 -0.32207 -0.00018 0.00000 -0.00911 -0.00906 -0.33113 D2 -2.87330 0.00098 0.00000 0.01084 0.01084 -2.86246 D3 -3.08051 0.00013 0.00000 -0.02356 -0.02356 -3.10406 D4 0.65145 0.00129 0.00000 -0.00361 -0.00366 0.64779 D5 2.90065 0.00043 0.00000 -0.01984 -0.01977 2.88088 D6 0.33343 -0.00063 0.00000 -0.01854 -0.01848 0.31494 D7 -1.57652 0.00007 0.00000 -0.01093 -0.01091 -1.58744 D8 -1.15802 0.00007 0.00000 -0.00615 -0.00627 -1.16429 D9 -0.62654 0.00030 0.00000 -0.00308 -0.00303 -0.62957 D10 3.08942 -0.00076 0.00000 -0.00178 -0.00174 3.08768 D11 1.17947 -0.00006 0.00000 0.00582 0.00582 1.18530 D12 1.59797 -0.00006 0.00000 0.01060 0.01047 1.60844 D13 2.26434 -0.00266 0.00000 -0.01864 -0.01879 2.24556 D14 -1.42039 -0.00149 0.00000 -0.02127 -0.02141 -1.44180 D15 0.33392 -0.00078 0.00000 -0.03670 -0.03709 0.29683 D16 -0.97305 -0.00008 0.00000 0.01546 0.01543 -0.95762 D17 -3.13444 0.00043 0.00000 0.03234 0.03233 -3.10211 D18 -3.13334 0.00044 0.00000 0.02976 0.02977 -3.10357 D19 0.98845 0.00096 0.00000 0.04664 0.04667 1.03512 D20 -1.55861 -0.00052 0.00000 -0.02679 -0.02662 -1.58522 D21 -1.13803 -0.00062 0.00000 -0.02190 -0.02192 -1.15995 D22 0.34162 -0.00046 0.00000 -0.02853 -0.02865 0.31297 D23 2.90418 -0.00109 0.00000 -0.03033 -0.03037 2.87381 D24 1.19221 0.00107 0.00000 -0.00299 -0.00281 1.18940 D25 1.61278 0.00097 0.00000 0.00191 0.00189 1.61468 D26 3.09244 0.00113 0.00000 -0.00473 -0.00484 3.08759 D27 -0.62819 0.00050 0.00000 -0.00652 -0.00656 -0.63476 D28 -2.87352 0.00019 0.00000 0.00054 0.00054 -2.87298 D29 -0.34966 -0.00003 0.00000 0.01972 0.01975 -0.32992 D30 0.65743 -0.00135 0.00000 -0.02284 -0.02287 0.63457 D31 -3.10190 -0.00157 0.00000 -0.00366 -0.00367 -3.10556 D32 0.32892 -0.00090 0.00000 -0.03344 -0.03327 0.29565 D33 2.25308 0.00116 0.00000 -0.00095 -0.00098 2.25210 D34 -1.42999 0.00024 0.00000 -0.01110 -0.01106 -1.44105 Item Value Threshold Converged? Maximum Force 0.006819 0.000450 NO RMS Force 0.001642 0.000300 NO Maximum Displacement 0.084002 0.001800 NO RMS Displacement 0.022683 0.001200 NO Predicted change in Energy=-4.802522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357051 -0.168103 -1.385199 2 1 0 0.503674 -1.138042 -1.826917 3 6 0 -0.946460 0.284516 -1.212455 4 1 0 -1.734349 -0.175570 -1.782672 5 1 0 -1.103229 1.330237 -1.022823 6 6 0 1.390205 0.373689 -0.632305 7 1 0 1.368828 1.419402 -0.388003 8 1 0 2.383842 -0.023504 -0.743561 9 6 0 -0.356588 0.165280 1.381871 10 1 0 -0.506293 1.135647 1.822231 11 6 0 0.946846 -0.285351 1.216821 12 1 0 1.737228 0.183450 1.775571 13 1 0 1.115115 -1.327504 1.017934 14 6 0 -1.394488 -0.374006 0.628760 15 1 0 -1.374443 -1.421957 0.392683 16 1 0 -2.386939 0.021817 0.758064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075822 0.000000 3 C 1.390628 2.122292 0.000000 4 H 2.128848 2.436608 1.075916 0.000000 5 H 2.123383 3.053048 1.074276 1.800871 0.000000 6 C 1.388451 2.120935 2.409259 3.374592 2.699018 7 H 2.130321 3.059327 2.707073 3.757492 2.553823 8 H 2.130842 2.439443 3.377225 4.249985 3.751035 9 C 2.876996 3.568616 2.663212 3.468247 2.774374 10 H 3.568296 4.416557 3.182371 4.027745 2.913508 11 C 2.670602 3.191837 3.132210 4.024651 3.439322 12 H 3.466835 4.030622 4.017548 4.984158 4.149015 13 H 2.773791 2.915979 3.438508 4.158099 4.018622 14 C 2.676998 3.196423 2.006104 2.443335 2.391025 15 H 2.780483 2.921396 2.381530 2.532821 3.106732 16 H 3.486994 4.047597 2.454982 2.630622 2.555667 6 7 8 9 10 6 C 0.000000 7 H 1.074083 0.000000 8 H 1.075850 1.799625 0.000000 9 C 2.674253 2.771703 3.473191 0.000000 10 H 3.194062 2.912340 4.034823 1.076077 0.000000 11 C 2.012503 2.379014 2.444711 1.388975 2.120701 12 H 2.440181 2.518799 2.609016 2.130586 2.437672 13 H 2.386006 3.096211 2.532380 2.127620 3.056628 14 C 3.147038 3.447613 4.035083 1.391130 2.119509 15 H 3.452278 4.025956 4.167904 2.129282 3.055917 16 H 4.040267 4.168032 5.001727 2.128859 2.431028 11 12 13 14 15 11 C 0.000000 12 H 1.075490 0.000000 13 H 1.074222 1.801117 0.000000 14 C 2.415683 3.381358 2.712696 0.000000 15 H 2.712832 3.764598 2.568610 1.074399 0.000000 16 H 3.379191 4.250905 3.761991 1.076268 1.800870 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 1.408995 -0.112004 0.275821 2 1 0 1.796804 -0.145326 1.278760 3 6 0 0.866531 -1.276125 -0.257472 4 1 0 1.118396 -2.219364 0.194700 5 1 0 0.719604 -1.331064 -1.320234 6 6 0 1.069009 1.124611 -0.256148 7 1 0 0.913516 1.215381 -1.315033 8 1 0 1.459124 2.016936 0.201039 9 6 0 -1.406135 0.112193 -0.273623 10 1 0 -1.793607 0.142175 -1.277071 11 6 0 -0.870807 1.278776 0.257188 12 1 0 -1.110362 2.220960 -0.202792 13 1 0 -0.711198 1.341735 1.317620 14 6 0 -1.067257 -1.128905 0.255603 15 1 0 -0.920135 -1.218362 1.316115 16 1 0 -1.474154 -2.014350 -0.201316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923095 4.0572321 2.4796709 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0144904925 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989565 -0.002201 0.000551 0.144072 Ang= -16.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724649. 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(RHF) = -231.619253390 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0016 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 0.000718203 -0.000534993 0.001372776 2 1 0.000230893 0.000102512 -0.000183645 3 6 -0.001322364 0.000595206 -0.000951966 4 1 -0.000272767 0.000176740 -0.000202950 5 1 -0.000674711 0.000032731 0.000492916 6 6 0.000605716 0.000050199 -0.001261299 7 1 -0.000438100 0.000227592 -0.000724163 8 1 0.000119849 -0.000050242 -0.000528235 9 6 0.001144628 0.000677719 0.000287609 10 1 0.000202793 -0.000162789 0.000329978 11 6 -0.001330617 -0.000777487 0.001564846 12 1 -0.000071062 -0.000082147 0.000885498 13 1 -0.000055516 -0.000016302 -0.000003568 14 6 0.001029942 -0.000174438 -0.000890735 15 1 0.000035305 -0.000136460 0.000388013 16 1 0.000077809 0.000072160 -0.000575074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564846 RMS 0.000640840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002973189 RMS 0.000702999 Search for a saddle point. Step number 18 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22138 -0.00291 0.00962 0.01330 0.01501 Eigenvalues --- 0.01539 0.01824 0.02129 0.02370 0.02667 Eigenvalues --- 0.04068 0.04517 0.05676 0.06431 0.07180 Eigenvalues --- 0.09050 0.10835 0.12224 0.12612 0.13071 Eigenvalues --- 0.13669 0.13923 0.15063 0.16251 0.18407 Eigenvalues --- 0.26871 0.29655 0.31489 0.34239 0.35871 Eigenvalues --- 0.36776 0.38905 0.39418 0.39912 0.40051 Eigenvalues --- 0.40329 0.40376 0.41248 0.48639 0.55021 Eigenvalues --- 0.69593 1.00031 Eigenvectors required to have negative eigenvalues: R8 D13 D33 D4 R15 1 0.28454 -0.24174 -0.22978 0.22322 0.22108 R2 D30 R3 R14 A3 1 0.21475 0.20380 -0.20307 -0.19410 -0.18025 RFO step: Lambda0=1.756683016D-05 Lambda=-2.93590235D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.779 Iteration 1 RMS(Cart)= 0.08467358 RMS(Int)= 0.00624891 Iteration 2 RMS(Cart)= 0.00872713 RMS(Int)= 0.00206195 Iteration 3 RMS(Cart)= 0.00002617 RMS(Int)= 0.00206186 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00206186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00001 0.00000 0.00100 0.00100 2.03400 R2 2.62791 0.00231 0.00000 0.00083 0.00083 2.62874 R3 2.62379 0.00055 0.00000 0.00412 0.00412 2.62791 R4 2.03319 0.00023 0.00000 0.00232 0.00232 2.03551 R5 2.03009 0.00022 0.00000 0.00128 0.00128 2.03137 R6 2.02972 -0.00013 0.00000 -0.00072 0.00049 2.03021 R7 2.03306 0.00036 0.00000 0.00269 0.00392 2.03698 R8 3.80308 0.00024 0.00000 0.01116 0.00788 3.81096 R9 4.50890 0.00028 0.00000 0.00848 0.00765 4.51655 R10 4.49569 -0.00001 0.00000 0.01211 0.01100 4.50669 R11 4.75984 0.00086 0.00000 -0.16055 -0.15923 4.60061 R12 4.78550 0.00032 0.00000 -0.15972 -0.15864 4.62686 R13 2.03349 -0.00004 0.00000 -0.00142 -0.00142 2.03207 R14 2.62478 -0.00230 0.00000 -0.00214 -0.00214 2.62264 R15 2.62885 -0.00018 0.00000 -0.00744 -0.00744 2.62142 R16 2.03238 0.00009 0.00000 0.00139 0.00282 2.03520 R17 2.02999 -0.00015 0.00000 0.00018 0.00133 2.03132 R18 2.03032 0.00005 0.00000 -0.00039 -0.00039 2.02993 R19 2.03385 -0.00011 0.00000 -0.00122 -0.00122 2.03263 A1 2.06258 -0.00066 0.00000 -0.01309 -0.01319 2.04939 A2 2.06353 -0.00080 0.00000 -0.01850 -0.01862 2.04491 A3 2.09801 0.00163 0.00000 0.03981 0.03970 2.13771 A4 2.07305 -0.00004 0.00000 0.00184 0.00148 2.07454 A5 2.06638 0.00094 0.00000 0.02902 0.02867 2.09505 A6 1.98553 -0.00054 0.00000 -0.00631 -0.00672 1.97881 A7 2.08109 -0.00018 0.00000 0.02762 0.02571 2.10680 A8 2.07957 0.00015 0.00000 -0.04070 -0.04011 2.03946 A9 1.77881 0.00017 0.00000 0.02724 0.02911 1.80793 A10 1.58183 0.00028 0.00000 0.09082 0.09310 1.67493 A11 1.98378 0.00002 0.00000 0.00592 0.00740 1.99118 A12 2.13477 -0.00017 0.00000 -0.01444 -0.02300 2.11177 A13 1.74933 -0.00007 0.00000 -0.01502 -0.01869 1.73064 A14 1.28151 0.00018 0.00000 0.06567 0.06083 1.34235 A15 2.06206 0.00105 0.00000 -0.00781 -0.00783 2.05424 A16 2.05706 0.00166 0.00000 0.01361 0.01361 2.07067 A17 2.10602 -0.00297 0.00000 -0.00336 -0.00337 2.10266 A18 1.78204 -0.00133 0.00000 0.02128 0.02295 1.80499 A19 1.74438 0.00052 0.00000 -0.01494 -0.01880 1.72558 A20 1.58493 -0.00114 0.00000 0.08390 0.08589 1.67082 A21 2.14422 0.00006 0.00000 -0.01775 -0.02606 2.11815 A22 2.07886 0.00025 0.00000 -0.04879 -0.04811 2.03076 A23 2.07572 0.00021 0.00000 0.03437 0.03249 2.10821 A24 1.98663 -0.00003 0.00000 0.01210 0.01361 2.00024 A25 1.27417 0.00002 0.00000 0.06554 0.06089 1.33506 A26 2.07505 -0.00051 0.00000 0.00156 0.00140 2.07645 A27 2.07187 0.00062 0.00000 0.01524 0.01508 2.08696 A28 1.98485 -0.00003 0.00000 -0.00019 -0.00038 1.98447 D1 -0.33113 0.00010 0.00000 -0.01857 -0.01844 -0.34957 D2 -2.86246 -0.00034 0.00000 -0.05892 -0.05897 -2.92144 D3 -3.10406 -0.00025 0.00000 -0.03905 -0.03900 3.14013 D4 0.64779 -0.00069 0.00000 -0.07940 -0.07953 0.56826 D5 2.88088 -0.00020 0.00000 -0.09694 -0.09728 2.78360 D6 0.31494 -0.00017 0.00000 -0.08531 -0.08626 0.22868 D7 -1.58744 -0.00027 0.00000 -0.06816 -0.06556 -1.65299 D8 -1.16429 -0.00029 0.00000 -0.03667 -0.03793 -1.20222 D9 -0.62957 0.00018 0.00000 -0.07532 -0.07569 -0.70526 D10 3.08768 0.00021 0.00000 -0.06369 -0.06467 3.02301 D11 1.18530 0.00011 0.00000 -0.04654 -0.04396 1.14134 D12 1.60844 0.00009 0.00000 -0.01505 -0.01633 1.59211 D13 2.24556 -0.00005 0.00000 -0.00709 -0.01032 2.23523 D14 -1.44180 -0.00004 0.00000 -0.03333 -0.03619 -1.47800 D15 0.29683 -0.00016 0.00000 -0.15220 -0.15356 0.14327 D16 -0.95762 0.00033 0.00000 0.12167 0.12006 -0.83756 D17 -3.10211 0.00033 0.00000 0.17248 0.17118 -2.93093 D18 -3.10357 0.00013 0.00000 0.16162 0.16043 -2.94314 D19 1.03512 0.00014 0.00000 0.21243 0.21155 1.24667 D20 -1.58522 -0.00012 0.00000 -0.07134 -0.06877 -1.65399 D21 -1.15995 -0.00012 0.00000 -0.04149 -0.04270 -1.20265 D22 0.31297 -0.00026 0.00000 -0.09575 -0.09664 0.21633 D23 2.87381 0.00054 0.00000 -0.09608 -0.09650 2.77730 D24 1.18940 -0.00052 0.00000 -0.06111 -0.05856 1.13084 D25 1.61468 -0.00053 0.00000 -0.03127 -0.03250 1.58218 D26 3.08759 -0.00067 0.00000 -0.08552 -0.08644 3.00115 D27 -0.63476 0.00013 0.00000 -0.08585 -0.08630 -0.72106 D28 -2.87298 0.00003 0.00000 -0.02584 -0.02586 -2.89883 D29 -0.32992 0.00017 0.00000 0.00371 0.00377 -0.32615 D30 0.63457 0.00055 0.00000 -0.03168 -0.03174 0.60282 D31 -3.10556 0.00070 0.00000 -0.00213 -0.00211 -3.10768 D32 0.29565 0.00001 0.00000 -0.15096 -0.15153 0.14412 D33 2.25210 -0.00142 0.00000 -0.01139 -0.01436 2.23774 D34 -1.44105 -0.00058 0.00000 -0.03170 -0.03398 -1.47502 Item Value Threshold Converged? Maximum Force 0.002973 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.320001 0.001800 NO RMS Displacement 0.084148 0.001200 NO Predicted change in Energy=-7.177013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324807 -0.148237 -1.387741 2 1 0 0.438045 -1.110510 -1.856499 3 6 0 -0.968537 0.338545 -1.228436 4 1 0 -1.756234 -0.068259 -1.840226 5 1 0 -1.126941 1.366554 -0.957090 6 6 0 1.397843 0.323758 -0.639633 7 1 0 1.497546 1.371456 -0.423754 8 1 0 2.336798 -0.192841 -0.755415 9 6 0 -0.371516 0.155194 1.393348 10 1 0 -0.555664 1.113466 1.845161 11 6 0 0.949137 -0.243925 1.242749 12 1 0 1.687010 0.335759 1.771332 13 1 0 1.199643 -1.281969 1.119549 14 6 0 -1.372568 -0.421120 0.625192 15 1 0 -1.292626 -1.459006 0.360073 16 1 0 -2.386739 -0.078865 0.731390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076349 0.000000 3 C 1.391069 2.114875 0.000000 4 H 2.131166 2.429282 1.077145 0.000000 5 H 2.141875 3.064958 1.074953 1.798507 0.000000 6 C 1.390630 2.111659 2.438578 3.397544 2.750043 7 H 2.148035 3.055398 2.792129 3.829654 2.678134 8 H 2.109487 2.379027 3.381030 4.236183 3.803929 9 C 2.882949 3.580350 2.695144 3.524681 2.750022 10 H 3.580332 4.431232 3.196555 4.052150 2.871066 11 C 2.705259 3.258455 3.181745 4.105439 3.426812 12 H 3.474132 4.100338 4.006313 5.006247 4.052795 13 H 2.887420 3.076735 3.583310 4.355522 4.091467 14 C 2.647158 3.148392 2.043592 2.519920 2.399943 15 H 2.718282 2.833702 2.420658 2.643942 3.121884 16 H 3.442094 3.967476 2.454882 2.647803 2.554857 6 7 8 9 10 6 C 0.000000 7 H 1.074343 0.000000 8 H 1.077923 1.805926 0.000000 9 C 2.700381 2.876551 3.474663 0.000000 10 H 3.257917 3.070863 4.103141 1.075328 0.000000 11 C 2.016672 2.384836 2.433285 1.387840 2.114199 12 H 2.428273 2.434536 2.661972 2.100716 2.374840 13 H 2.390055 3.084022 2.448431 2.146846 3.057078 14 C 3.135251 3.542763 3.964541 1.387194 2.123820 15 H 3.378799 4.051044 4.002525 2.126439 3.060426 16 H 4.045352 4.304121 4.953321 2.134033 2.452545 11 12 13 14 15 11 C 0.000000 12 H 1.076982 0.000000 13 H 1.074926 1.810908 0.000000 14 C 2.408960 3.353733 2.757122 0.000000 15 H 2.698340 3.753807 2.611428 1.074191 0.000000 16 H 3.378876 4.224787 3.802666 1.075620 1.799930 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 1.381220 0.285990 0.261598 2 1 0 1.782929 0.340093 1.258709 3 6 0 1.228341 -0.977551 -0.299798 4 1 0 1.792204 -1.799553 0.108386 5 1 0 1.027165 -1.078590 -1.350914 6 6 0 0.692336 1.399565 -0.206635 7 1 0 0.553566 1.555784 -1.260462 8 1 0 0.791877 2.308913 0.363537 9 6 0 -1.386030 -0.323357 -0.269835 10 1 0 -1.772688 -0.448890 -1.265358 11 6 0 -1.235013 0.971954 0.204997 12 1 0 -1.704735 1.750521 -0.372139 13 1 0 -1.180253 1.168254 1.260427 14 6 0 -0.682964 -1.370663 0.307362 15 1 0 -0.490431 -1.348289 1.363921 16 1 0 -0.786974 -2.363868 -0.092242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5683531 4.0064953 2.4518284 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2285645157 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988716 0.002294 0.000710 -0.149782 Ang= 17.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724649. 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(RHF) = -231.617252163 A.U. after 14 cycles NFock= 14 Conv=0.18D-08 -V/T= 2.0018 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 -0.004373461 0.001510024 -0.002009010 2 1 -0.000843747 -0.000077629 -0.000032484 3 6 0.007647978 0.000163043 0.000277801 4 1 -0.000080257 -0.002099217 0.003103777 5 1 0.002019178 -0.000318935 -0.000805006 6 6 0.001167766 -0.003382681 0.003484019 7 1 -0.002282903 -0.000226592 -0.000377831 8 1 0.000832959 0.003789270 -0.000974190 9 6 -0.005107730 -0.001205848 -0.004737899 10 1 -0.001051980 0.000617199 -0.001202505 11 6 0.005938845 0.004960111 -0.001183522 12 1 0.002386152 -0.004824435 0.001810848 13 1 -0.001781603 0.000820416 -0.000886881 14 6 -0.004390527 -0.000165072 0.003034453 15 1 0.000135703 0.000366383 -0.000678483 16 1 -0.000216373 0.000073963 0.001176914 ------------------------------------------------------------------- Cartesian Forces: Max 0.007647978 RMS 0.002628469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009764882 RMS 0.002700519 Search for a saddle point. Step number 19 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22101 0.00529 0.00980 0.01307 0.01520 Eigenvalues --- 0.01604 0.01839 0.02124 0.02462 0.02672 Eigenvalues --- 0.04108 0.04511 0.05774 0.06458 0.07183 Eigenvalues --- 0.09050 0.10863 0.12194 0.12637 0.13004 Eigenvalues --- 0.13638 0.13933 0.15085 0.16283 0.18379 Eigenvalues --- 0.26831 0.29998 0.31558 0.34255 0.35754 Eigenvalues --- 0.36714 0.38925 0.39434 0.39912 0.40052 Eigenvalues --- 0.40343 0.40377 0.41298 0.48644 0.55014 Eigenvalues --- 0.70632 0.99946 Eigenvectors required to have negative eigenvalues: R8 D13 D33 D4 R15 1 0.27589 -0.24349 -0.23157 0.22747 0.22094 R2 D30 R3 R14 A3 1 0.21389 0.20612 -0.20270 -0.19303 -0.18068 RFO step: Lambda0=1.613455316D-05 Lambda=-3.23091501D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05760380 RMS(Int)= 0.00288583 Iteration 2 RMS(Cart)= 0.00404415 RMS(Int)= 0.00104313 Iteration 3 RMS(Cart)= 0.00000748 RMS(Int)= 0.00104311 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03400 -0.00001 0.00000 -0.00078 -0.00078 2.03322 R2 2.62874 -0.00941 0.00000 -0.00440 -0.00440 2.62434 R3 2.62791 -0.00338 0.00000 -0.00192 -0.00192 2.62599 R4 2.03551 -0.00091 0.00000 -0.00203 -0.00203 2.03348 R5 2.03137 -0.00081 0.00000 -0.00132 -0.00132 2.03004 R6 2.03021 -0.00077 0.00000 -0.00197 -0.00134 2.02887 R7 2.03698 -0.00168 0.00000 -0.00472 -0.00396 2.03302 R8 3.81096 -0.00162 0.00000 0.00282 0.00145 3.81241 R9 4.51655 -0.00211 0.00000 -0.01466 -0.01496 4.50159 R10 4.50669 -0.00065 0.00000 -0.00193 -0.00247 4.50422 R11 4.60061 0.00117 0.00000 0.14006 0.14051 4.74111 R12 4.62686 0.00142 0.00000 0.11377 0.11403 4.74090 R13 2.03207 0.00022 0.00000 0.00121 0.00121 2.03328 R14 2.62264 0.00976 0.00000 0.00377 0.00377 2.62641 R15 2.62142 0.00116 0.00000 0.00279 0.00279 2.62421 R16 2.03520 0.00014 0.00000 -0.00289 -0.00205 2.03316 R17 2.03132 -0.00035 0.00000 -0.00316 -0.00259 2.02873 R18 2.02993 -0.00018 0.00000 0.00001 0.00001 2.02994 R19 2.03263 0.00034 0.00000 0.00067 0.00067 2.03330 A1 2.04939 0.00389 0.00000 0.01159 0.01158 2.06098 A2 2.04491 0.00451 0.00000 0.01483 0.01482 2.05973 A3 2.13771 -0.00923 0.00000 -0.02914 -0.02915 2.10856 A4 2.07454 0.00170 0.00000 0.00413 0.00411 2.07865 A5 2.09505 -0.00256 0.00000 -0.01666 -0.01668 2.07837 A6 1.97881 0.00160 0.00000 0.00704 0.00701 1.98582 A7 2.10680 -0.00101 0.00000 -0.02348 -0.02436 2.08243 A8 2.03946 0.00154 0.00000 0.02740 0.02775 2.06721 A9 1.80793 -0.00353 0.00000 -0.02085 -0.01981 1.78812 A10 1.67493 -0.00312 0.00000 -0.06512 -0.06403 1.61090 A11 1.99118 0.00012 0.00000 -0.00373 -0.00317 1.98801 A12 2.11177 0.00113 0.00000 0.02361 0.01933 2.13110 A13 1.73064 0.00185 0.00000 0.02351 0.02154 1.75218 A14 1.34235 -0.00145 0.00000 -0.04083 -0.04325 1.29910 A15 2.05424 -0.00301 0.00000 0.00454 0.00454 2.05878 A16 2.07067 -0.00534 0.00000 -0.00979 -0.00981 2.06086 A17 2.10266 0.00914 0.00000 0.00709 0.00708 2.10973 A18 1.80499 0.00145 0.00000 -0.01778 -0.01707 1.78792 A19 1.72558 -0.00036 0.00000 0.02642 0.02443 1.75001 A20 1.67082 0.00089 0.00000 -0.06188 -0.06098 1.60984 A21 2.11815 -0.00014 0.00000 0.01536 0.01113 2.12929 A22 2.03076 0.00197 0.00000 0.03638 0.03675 2.06751 A23 2.10821 -0.00078 0.00000 -0.02194 -0.02293 2.08528 A24 2.00024 -0.00175 0.00000 -0.01394 -0.01328 1.98696 A25 1.33506 -0.00028 0.00000 -0.03174 -0.03410 1.30096 A26 2.07645 0.00079 0.00000 -0.00116 -0.00121 2.07524 A27 2.08696 -0.00133 0.00000 -0.00982 -0.00986 2.07709 A28 1.98447 0.00035 0.00000 0.00269 0.00263 1.98711 D1 -0.34957 0.00203 0.00000 0.03127 0.03129 -0.31828 D2 -2.92144 0.00008 0.00000 0.03955 0.03956 -2.88188 D3 3.14013 0.00373 0.00000 0.03686 0.03685 -3.10620 D4 0.56826 0.00178 0.00000 0.04514 0.04512 0.61338 D5 2.78360 0.00222 0.00000 0.06306 0.06263 2.84622 D6 0.22868 0.00095 0.00000 0.06327 0.06285 0.29153 D7 -1.65299 0.00025 0.00000 0.03646 0.03774 -1.61526 D8 -1.20222 0.00029 0.00000 0.02125 0.02085 -1.18137 D9 -0.70526 0.00042 0.00000 0.05691 0.05647 -0.64879 D10 3.02301 -0.00085 0.00000 0.05712 0.05669 3.07970 D11 1.14134 -0.00154 0.00000 0.03031 0.03158 1.17292 D12 1.59211 -0.00151 0.00000 0.01510 0.01469 1.60680 D13 2.23523 -0.00286 0.00000 0.00825 0.00631 2.24154 D14 -1.47800 -0.00117 0.00000 0.01804 0.01624 -1.46175 D15 0.14327 0.00188 0.00000 0.10954 0.10879 0.25206 D16 -0.83756 0.00076 0.00000 -0.07636 -0.07712 -0.91467 D17 -2.93093 -0.00169 0.00000 -0.11951 -0.12012 -3.05105 D18 -2.94314 -0.00043 0.00000 -0.10792 -0.10847 -3.05161 D19 1.24667 -0.00288 0.00000 -0.15107 -0.15147 1.09520 D20 -1.65399 0.00012 0.00000 0.03453 0.03576 -1.61823 D21 -1.20265 -0.00012 0.00000 0.01798 0.01755 -1.18510 D22 0.21633 0.00135 0.00000 0.07000 0.06958 0.28591 D23 2.77730 -0.00020 0.00000 0.06724 0.06681 2.84411 D24 1.13084 0.00140 0.00000 0.03817 0.03942 1.17025 D25 1.58218 0.00115 0.00000 0.02162 0.02121 1.60338 D26 3.00115 0.00262 0.00000 0.07363 0.07324 3.07440 D27 -0.72106 0.00107 0.00000 0.07087 0.07047 -0.65058 D28 -2.89883 0.00033 0.00000 0.02290 0.02287 -2.87596 D29 -0.32615 0.00009 0.00000 0.00789 0.00788 -0.31826 D30 0.60282 -0.00146 0.00000 0.01632 0.01632 0.61915 D31 -3.10768 -0.00170 0.00000 0.00130 0.00134 -3.10634 D32 0.14412 0.00073 0.00000 0.10797 0.10724 0.25136 D33 2.23774 0.00117 0.00000 0.00409 0.00258 2.24032 D34 -1.47502 0.00079 0.00000 0.01707 0.01577 -1.45926 Item Value Threshold Converged? Maximum Force 0.009765 0.000450 NO RMS Force 0.002701 0.000300 NO Maximum Displacement 0.223435 0.001800 NO RMS Displacement 0.058306 0.001200 NO Predicted change in Energy=-1.894868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347497 -0.165175 -1.386678 2 1 0 0.482228 -1.131391 -1.840448 3 6 0 -0.949052 0.303100 -1.218526 4 1 0 -1.744599 -0.142509 -1.789901 5 1 0 -1.104148 1.342922 -0.997767 6 6 0 1.395224 0.355620 -0.636966 7 1 0 1.406032 1.404074 -0.406070 8 1 0 2.374038 -0.074604 -0.756276 9 6 0 -0.363899 0.163151 1.382489 10 1 0 -0.527904 1.127227 1.831223 11 6 0 0.947956 -0.269209 1.228402 12 1 0 1.720782 0.228221 1.787744 13 1 0 1.143687 -1.309262 1.048109 14 6 0 -1.389737 -0.389096 0.626786 15 1 0 -1.348931 -1.433982 0.380925 16 1 0 -2.389173 -0.009087 0.746955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075934 0.000000 3 C 1.388739 2.119697 0.000000 4 H 2.130720 2.437047 1.076073 0.000000 5 H 2.129056 3.057601 1.074253 1.801156 0.000000 6 C 1.389614 2.119701 2.415906 3.381697 2.711421 7 H 2.131814 3.056050 2.723720 3.772716 2.579699 8 H 2.124259 2.423051 3.376280 4.246900 3.763705 9 C 2.877876 3.574786 2.669694 3.473301 2.757798 10 H 3.576524 4.427516 3.187086 4.025558 2.895128 11 C 2.685148 3.221507 3.148592 4.046734 3.430149 12 H 3.481039 4.067720 4.021353 4.994582 4.120905 13 H 2.805538 2.968658 3.480934 4.214001 4.033912 14 C 2.668737 3.184728 2.019533 2.455017 2.391782 15 H 2.759015 2.894685 2.394911 2.556744 3.109969 16 H 3.473632 4.024818 2.456526 2.620862 2.554070 6 7 8 9 10 6 C 0.000000 7 H 1.073633 0.000000 8 H 1.075827 1.801713 0.000000 9 C 2.685099 2.805618 3.482405 0.000000 10 H 3.222694 2.970225 4.069499 1.075966 0.000000 11 C 2.017439 2.383529 2.451638 1.389835 2.119337 12 H 2.449783 2.508888 2.643953 2.124703 2.422125 13 H 2.382137 3.089604 2.508774 2.133688 3.056790 14 C 3.147646 3.478301 4.022159 1.388671 2.119590 15 H 3.430621 4.032833 4.123303 2.127028 3.055690 16 H 4.045974 4.210709 4.995215 2.129625 2.435399 11 12 13 14 15 11 C 0.000000 12 H 1.075900 0.000000 13 H 1.073558 1.801098 0.000000 14 C 2.416841 3.377015 2.728086 0.000000 15 H 2.711199 3.763668 2.583376 1.074197 0.000000 16 H 3.381698 4.246326 3.776539 1.075974 1.801779 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 1.412756 -0.005808 0.272945 2 1 0 1.810954 -0.020374 1.272375 3 6 0 0.973586 -1.204658 -0.273394 4 1 0 1.301234 -2.130895 0.165541 5 1 0 0.801544 -1.264011 -1.332118 6 6 0 0.978927 1.210998 -0.239110 7 1 0 0.837652 1.315214 -1.298292 8 1 0 1.297265 2.115177 0.249282 9 6 0 -1.413093 -0.008400 -0.271800 10 1 0 -1.813625 -0.023511 -1.270324 11 6 0 -0.981125 1.209995 0.238649 12 1 0 -1.298665 2.113129 -0.252348 13 1 0 -0.838479 1.318588 1.297132 14 6 0 -0.970585 -1.206577 0.273147 15 1 0 -0.802140 -1.264291 1.332484 16 1 0 -1.298527 -2.132326 -0.166356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5829604 4.0388148 2.4684665 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7301608027 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993980 -0.001605 -0.000759 0.109546 Ang= -12.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724663. 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(RHF) = -231.619172210 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0017 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 0.000050157 -0.000066851 -0.000191464 2 1 -0.000208546 -0.000099323 0.000163851 3 6 -0.000181386 -0.000104175 0.000085369 4 1 0.000194107 -0.000070194 -0.000098347 5 1 0.000243715 0.000007096 -0.000239803 6 6 -0.000174651 -0.000290109 0.000139819 7 1 -0.000482625 0.000441299 -0.000222884 8 1 0.000587685 0.000762740 -0.000084283 9 6 0.000352071 0.000359274 0.000330591 10 1 -0.000074751 0.000154406 -0.000357661 11 6 0.000073456 0.000539094 -0.000465849 12 1 0.000369375 -0.000780504 0.000569224 13 1 -0.000754581 -0.000577811 0.000006532 14 6 0.000120463 -0.000316835 0.000507225 15 1 -0.000109616 0.000019955 -0.000145436 16 1 -0.000004874 0.000021935 0.000003117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780504 RMS 0.000332347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562458 RMS 0.000225799 Search for a saddle point. Step number 20 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22256 0.00504 0.00991 0.01331 0.01512 Eigenvalues --- 0.01616 0.01840 0.02034 0.02467 0.02678 Eigenvalues --- 0.04112 0.04532 0.05759 0.06462 0.07198 Eigenvalues --- 0.09080 0.10863 0.12234 0.12642 0.13076 Eigenvalues --- 0.13660 0.13965 0.15101 0.16277 0.18459 Eigenvalues --- 0.27258 0.30208 0.31563 0.34300 0.35897 Eigenvalues --- 0.36795 0.38947 0.39442 0.39915 0.40055 Eigenvalues --- 0.40363 0.40381 0.41547 0.48648 0.55055 Eigenvalues --- 0.70958 1.00249 Eigenvectors required to have negative eigenvalues: R8 D13 D4 D33 R15 1 0.27838 -0.23980 0.23398 -0.22713 0.22097 R2 D30 R3 R14 A3 1 0.21424 0.21311 -0.20189 -0.19200 -0.18053 RFO step: Lambda0=1.693209603D-06 Lambda=-4.16010387D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03797964 RMS(Int)= 0.00121792 Iteration 2 RMS(Cart)= 0.00195155 RMS(Int)= 0.00039484 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00039484 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00001 0.00000 0.00002 0.00002 2.03324 R2 2.62434 -0.00033 0.00000 0.00409 0.00409 2.62842 R3 2.62599 0.00020 0.00000 -0.00208 -0.00208 2.62391 R4 2.03348 -0.00006 0.00000 -0.00016 -0.00016 2.03332 R5 2.03004 -0.00008 0.00000 0.00005 0.00005 2.03009 R6 2.02887 0.00025 0.00000 0.00148 0.00169 2.03056 R7 2.03302 0.00000 0.00000 0.00084 0.00103 2.03405 R8 3.81241 0.00004 0.00000 0.00794 0.00712 3.81952 R9 4.50159 0.00001 0.00000 0.03651 0.03633 4.53792 R10 4.50422 -0.00004 0.00000 0.01657 0.01666 4.52087 R11 4.74111 0.00042 0.00000 0.07916 0.07923 4.82034 R12 4.74090 0.00040 0.00000 0.09465 0.09491 4.83581 R13 2.03328 0.00000 0.00000 -0.00050 -0.00050 2.03278 R14 2.62641 -0.00016 0.00000 -0.00377 -0.00377 2.62264 R15 2.62421 -0.00009 0.00000 0.00376 0.00376 2.62797 R16 2.03316 -0.00005 0.00000 -0.00013 0.00016 2.03331 R17 2.02873 0.00025 0.00000 0.00213 0.00242 2.03115 R18 2.02994 0.00001 0.00000 0.00040 0.00040 2.03033 R19 2.03330 0.00001 0.00000 0.00021 0.00021 2.03351 A1 2.06098 -0.00027 0.00000 -0.00025 -0.00025 2.06072 A2 2.05973 -0.00009 0.00000 0.00323 0.00323 2.06295 A3 2.10856 0.00039 0.00000 -0.00352 -0.00352 2.10505 A4 2.07865 -0.00021 0.00000 -0.00753 -0.00768 2.07097 A5 2.07837 -0.00028 0.00000 -0.00972 -0.00986 2.06851 A6 1.98582 0.00026 0.00000 0.00240 0.00223 1.98805 A7 2.08243 0.00002 0.00000 -0.00394 -0.00417 2.07826 A8 2.06721 -0.00010 0.00000 0.01494 0.01499 2.08219 A9 1.78812 0.00022 0.00000 -0.01619 -0.01608 1.77204 A10 1.61090 -0.00014 0.00000 -0.04658 -0.04589 1.56501 A11 1.98801 0.00003 0.00000 -0.00298 -0.00284 1.98517 A12 2.13110 0.00001 0.00000 0.01002 0.00842 2.13952 A13 1.75218 -0.00002 0.00000 -0.00319 -0.00376 1.74842 A14 1.29910 -0.00011 0.00000 -0.02850 -0.02931 1.26979 A15 2.05878 0.00004 0.00000 0.00643 0.00641 2.06520 A16 2.06086 -0.00015 0.00000 0.00344 0.00343 2.06429 A17 2.10973 0.00012 0.00000 -0.01288 -0.01290 2.09684 A18 1.78792 0.00022 0.00000 -0.01403 -0.01378 1.77415 A19 1.75001 0.00012 0.00000 0.00478 0.00413 1.75414 A20 1.60984 -0.00005 0.00000 -0.04171 -0.04114 1.56871 A21 2.12929 0.00005 0.00000 0.02399 0.02232 2.15161 A22 2.06751 -0.00013 0.00000 0.00891 0.00902 2.07653 A23 2.08528 -0.00023 0.00000 -0.01708 -0.01723 2.06806 A24 1.98696 0.00023 0.00000 0.00457 0.00461 1.99158 A25 1.30096 -0.00020 0.00000 -0.04186 -0.04264 1.25832 A26 2.07524 0.00027 0.00000 0.00059 0.00059 2.07583 A27 2.07709 -0.00010 0.00000 0.00129 0.00129 2.07838 A28 1.98711 -0.00009 0.00000 -0.00259 -0.00259 1.98451 D1 -0.31828 -0.00007 0.00000 -0.00718 -0.00714 -0.32542 D2 -2.88188 0.00029 0.00000 0.01984 0.01980 -2.86207 D3 -3.10620 -0.00014 0.00000 -0.00614 -0.00610 -3.11230 D4 0.61338 0.00022 0.00000 0.02089 0.02084 0.63423 D5 2.84622 0.00015 0.00000 0.03561 0.03557 2.88179 D6 0.29153 0.00022 0.00000 0.02188 0.02162 0.31315 D7 -1.61526 0.00014 0.00000 0.02997 0.03053 -1.58472 D8 -1.18137 0.00007 0.00000 0.01089 0.01063 -1.17074 D9 -0.64879 0.00018 0.00000 0.03388 0.03384 -0.61495 D10 3.07970 0.00025 0.00000 0.02015 0.01989 3.09959 D11 1.17292 0.00017 0.00000 0.02824 0.02880 1.20172 D12 1.60680 0.00010 0.00000 0.00916 0.00890 1.61570 D13 2.24154 0.00029 0.00000 0.00145 0.00096 2.24250 D14 -1.46175 0.00018 0.00000 0.02036 0.01994 -1.44181 D15 0.25206 0.00047 0.00000 0.06514 0.06469 0.31675 D16 -0.91467 -0.00055 0.00000 -0.06565 -0.06585 -0.98052 D17 -3.05105 -0.00054 0.00000 -0.07212 -0.07226 -3.12331 D18 -3.05161 -0.00051 0.00000 -0.07485 -0.07501 -3.12662 D19 1.09520 -0.00050 0.00000 -0.08133 -0.08142 1.01378 D20 -1.61823 0.00009 0.00000 0.04340 0.04392 -1.57432 D21 -1.18510 0.00007 0.00000 0.02848 0.02827 -1.15683 D22 0.28591 0.00033 0.00000 0.04383 0.04367 0.32958 D23 2.84411 0.00016 0.00000 0.03877 0.03864 2.88275 D24 1.17025 0.00012 0.00000 0.03470 0.03521 1.20546 D25 1.60338 0.00010 0.00000 0.01978 0.01956 1.62295 D26 3.07440 0.00036 0.00000 0.03512 0.03496 3.10936 D27 -0.65058 0.00019 0.00000 0.03007 0.02993 -0.62066 D28 -2.87596 -0.00005 0.00000 -0.00035 -0.00034 -2.87630 D29 -0.31826 0.00006 0.00000 -0.00250 -0.00250 -0.32076 D30 0.61915 -0.00011 0.00000 0.00778 0.00777 0.62692 D31 -3.10634 0.00000 0.00000 0.00563 0.00562 -3.10072 D32 0.25136 0.00056 0.00000 0.06795 0.06799 0.31935 D33 2.24032 0.00032 0.00000 0.01170 0.01101 2.25134 D34 -1.45926 0.00006 0.00000 0.00868 0.00807 -1.45118 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.137472 0.001800 NO RMS Displacement 0.038588 0.001200 NO Predicted change in Energy=-2.224862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356855 -0.167724 -1.382778 2 1 0 0.511891 -1.135935 -1.825713 3 6 0 -0.951278 0.277284 -1.223516 4 1 0 -1.729394 -0.190540 -1.800948 5 1 0 -1.118271 1.321275 -1.033070 6 6 0 1.387381 0.383367 -0.632919 7 1 0 1.353686 1.429120 -0.388241 8 1 0 2.385544 -0.003566 -0.744890 9 6 0 -0.348983 0.171746 1.388125 10 1 0 -0.488034 1.143814 1.827304 11 6 0 0.946945 -0.295334 1.219282 12 1 0 1.741687 0.155474 1.787519 13 1 0 1.092604 -1.340101 1.013080 14 6 0 -1.388714 -0.367121 0.638113 15 1 0 -1.371431 -1.415450 0.403474 16 1 0 -2.380487 0.033690 0.755179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075946 0.000000 3 C 1.390902 2.121483 0.000000 4 H 2.127869 2.432641 1.075988 0.000000 5 H 2.124950 3.053455 1.074278 1.802413 0.000000 6 C 1.388515 2.120736 2.414413 3.377566 2.705196 7 H 2.129011 3.058505 2.708740 3.758247 2.556952 8 H 2.132938 2.441519 3.382653 4.252403 3.756989 9 C 2.879471 3.574897 2.682270 3.493848 2.788442 10 H 3.569117 4.420592 3.205148 4.060257 2.934354 11 C 2.671180 3.188711 3.146173 4.036776 3.457113 12 H 3.474622 4.029341 4.041440 5.004521 4.182604 13 H 2.766934 2.904764 3.434494 4.147760 4.019654 14 C 2.677830 3.205279 2.017987 2.469061 2.390956 15 H 2.781095 2.931605 2.385157 2.547159 3.101196 16 H 3.479147 4.049058 2.453000 2.647259 2.539468 6 7 8 9 10 6 C 0.000000 7 H 1.074525 0.000000 8 H 1.076375 1.801255 0.000000 9 C 2.672894 2.763249 3.472481 0.000000 10 H 3.185617 2.895163 4.023694 1.075699 0.000000 11 C 2.021204 2.392344 2.452074 1.387840 2.121321 12 H 2.456825 2.550814 2.617812 2.128540 2.439274 13 H 2.401364 3.114555 2.559000 2.122384 3.054703 14 C 3.144115 3.435206 4.036074 1.390661 2.123282 15 H 3.452666 4.018041 4.174568 2.129349 3.059005 16 H 4.030623 4.147129 4.996663 2.132296 2.441967 11 12 13 14 15 11 C 0.000000 12 H 1.075982 0.000000 13 H 1.074837 1.804941 0.000000 14 C 2.407948 3.375449 2.691511 0.000000 15 H 2.700938 3.751652 2.539441 1.074406 0.000000 16 H 3.375714 4.251221 3.743818 1.076088 1.800527 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 1.411011 0.040819 0.277021 2 1 0 1.802509 0.058041 1.279065 3 6 0 1.009743 -1.183112 -0.247943 4 1 0 1.370443 -2.085715 0.213526 5 1 0 0.867317 -1.263871 -1.309671 6 6 0 0.942632 1.230308 -0.264930 7 1 0 0.776024 1.291407 -1.324700 8 1 0 1.235940 2.164445 0.182217 9 6 0 -1.413035 -0.032606 -0.280405 10 1 0 -1.797166 -0.034903 -1.285177 11 6 0 -1.006710 1.176477 0.266512 12 1 0 -1.356184 2.092636 -0.176498 13 1 0 -0.853559 1.232976 1.328881 14 6 0 -0.945554 -1.230630 0.248875 15 1 0 -0.792428 -1.305657 1.309664 16 1 0 -1.241410 -2.156886 -0.212085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5934545 4.0346128 2.4738627 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7956761005 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.000380 0.000629 -0.013136 Ang= -1.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724649. 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(RHF) = -231.619253063 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0017 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 0.000158341 -0.000105051 -0.000165354 2 1 0.000242414 0.000071044 -0.000017958 3 6 0.001867871 0.001007647 0.000114877 4 1 -0.000622626 -0.000166421 0.000939927 5 1 -0.000518218 0.000023329 0.000081628 6 6 0.000343161 -0.000534135 0.000153709 7 1 -0.000201799 -0.000238252 -0.000314541 8 1 -0.000443052 -0.000040338 -0.000604171 9 6 -0.001016582 -0.000271376 -0.001362685 10 1 -0.000122999 -0.000125691 0.000331848 11 6 -0.000261265 -0.000184090 0.001792456 12 1 0.000323757 -0.000248866 -0.000297020 13 1 0.000871643 0.000685402 -0.000248306 14 6 -0.000810167 0.000202297 -0.001369306 15 1 0.000118776 -0.000067101 0.000707329 16 1 0.000070745 -0.000008397 0.000257567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001867871 RMS 0.000621400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003194654 RMS 0.000706278 Search for a saddle point. Step number 21 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 16 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.21429 0.00713 0.00903 0.01347 0.01481 Eigenvalues --- 0.01631 0.01905 0.01964 0.02398 0.02853 Eigenvalues --- 0.04545 0.04739 0.05664 0.06496 0.07388 Eigenvalues --- 0.09198 0.11448 0.12455 0.12721 0.13278 Eigenvalues --- 0.13758 0.13992 0.15093 0.16352 0.18632 Eigenvalues --- 0.27619 0.30778 0.31498 0.34291 0.35892 Eigenvalues --- 0.36820 0.38948 0.39465 0.39916 0.40073 Eigenvalues --- 0.40364 0.40392 0.41653 0.48807 0.55142 Eigenvalues --- 0.72496 1.00053 Eigenvectors required to have negative eigenvalues: R8 D13 D4 R15 D33 1 0.29382 -0.25038 0.22854 0.22163 -0.21924 R2 R3 D30 R14 A3 1 0.21686 -0.20046 0.19636 -0.19412 -0.16960 RFO step: Lambda0=2.376432821D-05 Lambda=-1.69867513D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01253472 RMS(Int)= 0.00012905 Iteration 2 RMS(Cart)= 0.00019195 RMS(Int)= 0.00004118 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03324 -0.00002 0.00000 -0.00018 -0.00018 2.03307 R2 2.62842 -0.00028 0.00000 -0.00312 -0.00312 2.62530 R3 2.62391 -0.00168 0.00000 0.00156 0.00156 2.62547 R4 2.03332 0.00002 0.00000 0.00002 0.00002 2.03335 R5 2.03009 0.00012 0.00000 0.00001 0.00001 2.03010 R6 2.03056 -0.00052 0.00000 -0.00053 -0.00052 2.03004 R7 2.03405 -0.00016 0.00000 -0.00070 -0.00069 2.03337 R8 3.81952 -0.00031 0.00000 -0.00261 -0.00269 3.81684 R9 4.53792 -0.00022 0.00000 -0.01757 -0.01761 4.52031 R10 4.52087 0.00016 0.00000 -0.00079 -0.00077 4.52010 R11 4.82034 0.00009 0.00000 -0.00977 -0.00977 4.81057 R12 4.83581 0.00007 0.00000 -0.02439 -0.02434 4.81146 R13 2.03278 0.00004 0.00000 0.00033 0.00033 2.03310 R14 2.62264 0.00138 0.00000 0.00293 0.00293 2.62556 R15 2.62797 0.00063 0.00000 -0.00262 -0.00262 2.62535 R16 2.03331 0.00031 0.00000 0.00006 0.00008 2.03340 R17 2.03115 -0.00042 0.00000 -0.00124 -0.00121 2.02994 R18 2.03033 -0.00009 0.00000 -0.00025 -0.00025 2.03008 R19 2.03351 -0.00004 0.00000 -0.00021 -0.00021 2.03330 A1 2.06072 0.00176 0.00000 0.00241 0.00241 2.06313 A2 2.06295 0.00116 0.00000 -0.00028 -0.00028 2.06267 A3 2.10505 -0.00319 0.00000 -0.00179 -0.00179 2.10325 A4 2.07097 0.00092 0.00000 0.00677 0.00669 2.07765 A5 2.06851 0.00050 0.00000 0.00659 0.00651 2.07502 A6 1.98805 -0.00064 0.00000 -0.00152 -0.00161 1.98644 A7 2.07826 -0.00067 0.00000 -0.00387 -0.00391 2.07435 A8 2.08219 0.00080 0.00000 -0.00579 -0.00583 2.07636 A9 1.77204 -0.00130 0.00000 0.00574 0.00574 1.77778 A10 1.56501 -0.00048 0.00000 0.01498 0.01507 1.58008 A11 1.98517 0.00007 0.00000 0.00159 0.00156 1.98674 A12 2.13952 0.00029 0.00000 0.00175 0.00163 2.14115 A13 1.74842 0.00057 0.00000 0.00808 0.00804 1.75647 A14 1.26979 -0.00031 0.00000 0.00482 0.00473 1.27452 A15 2.06520 -0.00017 0.00000 -0.00262 -0.00263 2.06257 A16 2.06429 -0.00021 0.00000 -0.00157 -0.00158 2.06271 A17 2.09684 0.00044 0.00000 0.00672 0.00671 2.10355 A18 1.77415 -0.00062 0.00000 0.00343 0.00346 1.77761 A19 1.75414 -0.00031 0.00000 0.00187 0.00180 1.75593 A20 1.56871 -0.00027 0.00000 0.01089 0.01094 1.57964 A21 2.15161 -0.00005 0.00000 -0.01012 -0.01025 2.14136 A22 2.07653 0.00109 0.00000 -0.00015 -0.00015 2.07638 A23 2.06806 0.00034 0.00000 0.00689 0.00689 2.07495 A24 1.99158 -0.00102 0.00000 -0.00515 -0.00515 1.98643 A25 1.25832 0.00028 0.00000 0.01630 0.01623 1.27455 A26 2.07583 -0.00067 0.00000 -0.00162 -0.00162 2.07422 A27 2.07838 -0.00013 0.00000 -0.00119 -0.00119 2.07719 A28 1.98451 0.00031 0.00000 0.00242 0.00242 1.98693 D1 -0.32542 0.00065 0.00000 0.01138 0.01140 -0.31402 D2 -2.86207 -0.00048 0.00000 -0.00879 -0.00882 -2.87089 D3 -3.11230 0.00123 0.00000 0.01037 0.01040 -3.10191 D4 0.63423 0.00010 0.00000 -0.00980 -0.00982 0.62440 D5 2.88179 0.00041 0.00000 -0.01216 -0.01214 2.86965 D6 0.31315 0.00003 0.00000 0.00263 0.00258 0.31573 D7 -1.58472 -0.00013 0.00000 -0.00865 -0.00860 -1.59332 D8 -1.17074 0.00014 0.00000 -0.00119 -0.00122 -1.17196 D9 -0.61495 -0.00005 0.00000 -0.01063 -0.01060 -0.62555 D10 3.09959 -0.00044 0.00000 0.00417 0.00412 3.10371 D11 1.20172 -0.00060 0.00000 -0.00711 -0.00706 1.19466 D12 1.61570 -0.00032 0.00000 0.00035 0.00032 1.61602 D13 2.24250 -0.00128 0.00000 0.00198 0.00195 2.24445 D14 -1.44181 -0.00067 0.00000 -0.01423 -0.01426 -1.45607 D15 0.31675 -0.00023 0.00000 -0.01773 -0.01780 0.29896 D16 -0.98052 0.00147 0.00000 0.02167 0.02167 -0.95885 D17 -3.12331 0.00062 0.00000 0.01994 0.01993 -3.10338 D18 -3.12662 0.00085 0.00000 0.02302 0.02301 -3.10361 D19 1.01378 0.00000 0.00000 0.02128 0.02127 1.03505 D20 -1.57432 0.00001 0.00000 -0.01785 -0.01781 -1.59213 D21 -1.15683 -0.00002 0.00000 -0.01399 -0.01401 -1.17085 D22 0.32958 -0.00033 0.00000 -0.01339 -0.01340 0.31617 D23 2.88275 0.00008 0.00000 -0.01218 -0.01219 2.87056 D24 1.20546 0.00016 0.00000 -0.01045 -0.01041 1.19505 D25 1.62295 0.00012 0.00000 -0.00659 -0.00661 1.61634 D26 3.10936 -0.00018 0.00000 -0.00599 -0.00600 3.10336 D27 -0.62066 0.00022 0.00000 -0.00478 -0.00479 -0.62544 D28 -2.87630 0.00063 0.00000 0.00524 0.00524 -2.87107 D29 -0.32076 -0.00016 0.00000 0.00531 0.00531 -0.31545 D30 0.62692 0.00048 0.00000 -0.00195 -0.00195 0.62497 D31 -3.10072 -0.00031 0.00000 -0.00188 -0.00188 -3.10260 D32 0.31935 -0.00079 0.00000 -0.02068 -0.02064 0.29872 D33 2.25134 -0.00091 0.00000 -0.00698 -0.00704 2.24429 D34 -1.45118 0.00014 0.00000 -0.00445 -0.00452 -1.45570 Item Value Threshold Converged? Maximum Force 0.003195 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.038021 0.001800 NO RMS Displacement 0.012513 0.001200 NO Predicted change in Energy=-7.364707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355445 -0.168730 -1.384504 2 1 0 0.503744 -1.136791 -1.829837 3 6 0 -0.946857 0.287310 -1.223090 4 1 0 -1.736090 -0.174607 -1.790117 5 1 0 -1.110491 1.329719 -1.021380 6 6 0 1.390832 0.373580 -0.633414 7 1 0 1.366654 1.421389 -0.397776 8 1 0 2.384184 -0.022349 -0.752953 9 6 0 -0.355557 0.168670 1.384148 10 1 0 -0.503683 1.137277 1.828401 11 6 0 0.947082 -0.286926 1.223019 12 1 0 1.735005 0.175594 1.791426 13 1 0 1.111154 -1.329481 1.022860 14 6 0 -1.390898 -0.374225 0.633532 15 1 0 -1.366120 -1.422070 0.398017 16 1 0 -2.384405 0.021639 0.751669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389250 2.121426 0.000000 4 H 2.130511 2.438080 1.076000 0.000000 5 H 2.127481 3.056637 1.074281 1.801479 0.000000 6 C 1.389339 2.121220 2.412456 3.378773 2.705796 7 H 2.127123 3.056092 2.705478 3.756706 2.556077 8 H 2.129804 2.436743 3.378276 4.251535 3.756713 9 C 2.878333 3.573840 2.676079 3.478458 2.775702 10 H 3.573026 4.423687 3.198507 4.041478 2.920018 11 C 2.676412 3.199805 3.146458 4.036213 3.447387 12 H 3.479695 4.043749 4.036355 4.999859 4.164220 13 H 2.777381 2.923005 3.448726 4.165738 4.023179 14 C 2.676642 3.199901 2.020358 2.456233 2.391817 15 H 2.777054 2.922518 2.392853 2.545775 3.106827 16 H 3.479404 4.043209 2.456990 2.630494 2.545120 6 7 8 9 10 6 C 0.000000 7 H 1.074251 0.000000 8 H 1.076011 1.801638 0.000000 9 C 2.676269 2.776791 3.479924 0.000000 10 H 3.198898 2.921429 4.043254 1.075872 0.000000 11 C 2.019783 2.391936 2.457586 1.389389 2.121217 12 H 2.457133 2.545642 2.633340 2.129876 2.436785 13 H 2.392045 3.106570 2.546117 2.127493 3.056385 14 C 3.146805 3.448466 4.037004 1.389276 2.121203 15 H 3.448041 4.023257 4.165180 2.127003 3.056150 16 H 4.036673 4.165449 5.000527 2.130228 2.437441 11 12 13 14 15 11 C 0.000000 12 H 1.076026 0.000000 13 H 1.074199 1.801426 0.000000 14 C 2.412730 3.378503 2.706354 0.000000 15 H 2.705565 3.756473 2.556538 1.074272 0.000000 16 H 3.378786 4.251392 3.757393 1.075974 1.801740 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 1.412251 -0.003630 0.277650 2 1 0 1.804855 -0.004587 1.279308 3 6 0 0.973776 -1.208600 -0.256956 4 1 0 1.294339 -2.129391 0.198192 5 1 0 0.818670 -1.279982 -1.317582 6 6 0 0.979859 1.203848 -0.256479 7 1 0 0.826344 1.276084 -1.317247 8 1 0 1.307170 2.122124 0.198972 9 6 0 -1.412000 0.003441 -0.277648 10 1 0 -1.803476 0.004318 -1.279769 11 6 0 -0.973685 1.208824 0.256516 12 1 0 -1.295856 2.128708 -0.199393 13 1 0 -0.819983 1.281007 1.317209 14 6 0 -0.980101 -1.203897 0.257036 15 1 0 -0.826560 -1.275522 1.317864 16 1 0 -1.306099 -2.122672 -0.198266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900887 4.0350786 2.4719785 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7669355134 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.000280 -0.000052 0.014804 Ang= 1.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724635. 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(RHF) = -231.619322023 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0017 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 -0.000135832 0.000015164 -0.000147984 2 1 -0.000046404 -0.000013193 0.000027349 3 6 0.000027288 -0.000045344 -0.000014314 4 1 0.000063010 0.000008527 -0.000070773 5 1 0.000030726 -0.000030989 -0.000025673 6 6 -0.000026857 0.000029457 0.000003921 7 1 0.000041276 -0.000004765 0.000023783 8 1 0.000011177 0.000022550 0.000085733 9 6 -0.000135665 0.000000112 0.000071720 10 1 0.000000755 -0.000007679 -0.000001777 11 6 0.000002177 0.000072015 -0.000025095 12 1 0.000023475 -0.000014017 -0.000048163 13 1 -0.000016504 -0.000038741 -0.000009683 14 6 0.000214756 -0.000021309 0.000199431 15 1 -0.000048978 0.000037129 -0.000068124 16 1 -0.000004399 -0.000008918 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214756 RMS 0.000064451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203851 RMS 0.000078599 Search for a saddle point. Step number 22 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 16 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.20167 0.00603 0.00924 0.01384 0.01447 Eigenvalues --- 0.01501 0.01898 0.02213 0.02619 0.02865 Eigenvalues --- 0.04479 0.04810 0.05748 0.06607 0.07377 Eigenvalues --- 0.08860 0.11402 0.12484 0.12715 0.13339 Eigenvalues --- 0.13877 0.14012 0.14962 0.16370 0.18630 Eigenvalues --- 0.27927 0.31039 0.31582 0.34339 0.35902 Eigenvalues --- 0.36838 0.38980 0.39482 0.39917 0.40081 Eigenvalues --- 0.40372 0.40406 0.41839 0.48822 0.55170 Eigenvalues --- 0.73359 1.00077 Eigenvectors required to have negative eigenvalues: R8 D4 D13 R15 R2 1 0.28418 0.24599 -0.24403 0.22504 0.22293 D30 D33 R3 R14 D2 1 0.21836 -0.21743 -0.19904 -0.19455 0.18140 RFO step: Lambda0=5.617654490D-07 Lambda=-1.47409751D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055136 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03307 R2 2.62530 -0.00015 0.00000 0.00001 0.00001 2.62531 R3 2.62547 0.00020 0.00000 -0.00004 -0.00004 2.62543 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R5 2.03010 -0.00004 0.00000 -0.00006 -0.00006 2.03004 R6 2.03004 0.00003 0.00000 -0.00001 -0.00001 2.03002 R7 2.03337 -0.00003 0.00000 -0.00005 -0.00005 2.03331 R8 3.81684 0.00014 0.00000 0.00103 0.00103 3.81786 R9 4.52031 0.00003 0.00000 -0.00020 -0.00020 4.52011 R10 4.52010 0.00002 0.00000 0.00062 0.00062 4.52073 R11 4.81057 -0.00003 0.00000 0.00016 0.00016 4.81073 R12 4.81146 -0.00004 0.00000 -0.00151 -0.00151 4.80995 R13 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03307 R14 2.62556 0.00000 0.00000 -0.00017 -0.00017 2.62539 R15 2.62535 -0.00019 0.00000 -0.00003 -0.00003 2.62533 R16 2.03340 -0.00006 0.00000 -0.00008 -0.00008 2.03332 R17 2.02994 0.00005 0.00000 0.00003 0.00003 2.02998 R18 2.03008 -0.00002 0.00000 -0.00007 -0.00007 2.03001 R19 2.03330 0.00000 0.00000 0.00005 0.00005 2.03334 A1 2.06313 -0.00013 0.00000 -0.00031 -0.00031 2.06282 A2 2.06267 -0.00006 0.00000 -0.00005 -0.00005 2.06262 A3 2.10325 0.00020 0.00000 -0.00005 -0.00005 2.10320 A4 2.07765 -0.00010 0.00000 -0.00074 -0.00074 2.07691 A5 2.07502 -0.00001 0.00000 -0.00059 -0.00059 2.07443 A6 1.98644 0.00005 0.00000 0.00019 0.00019 1.98663 A7 2.07435 0.00004 0.00000 0.00007 0.00007 2.07442 A8 2.07636 -0.00009 0.00000 0.00062 0.00062 2.07698 A9 1.77778 0.00020 0.00000 0.00007 0.00007 1.77786 A10 1.58008 0.00012 0.00000 -0.00016 -0.00016 1.57992 A11 1.98674 0.00000 0.00000 -0.00009 -0.00010 1.98664 A12 2.14115 -0.00006 0.00000 -0.00007 -0.00007 2.14108 A13 1.75647 -0.00006 0.00000 -0.00102 -0.00102 1.75544 A14 1.27452 0.00005 0.00000 -0.00002 -0.00002 1.27450 A15 2.06257 0.00001 0.00000 0.00028 0.00028 2.06285 A16 2.06271 0.00000 0.00000 0.00004 0.00004 2.06275 A17 2.10355 -0.00001 0.00000 -0.00033 -0.00033 2.10322 A18 1.77761 0.00016 0.00000 -0.00001 -0.00001 1.77760 A19 1.75593 -0.00001 0.00000 -0.00047 -0.00047 1.75546 A20 1.57964 0.00013 0.00000 -0.00002 -0.00002 1.57963 A21 2.14136 -0.00005 0.00000 -0.00070 -0.00070 2.14066 A22 2.07638 -0.00008 0.00000 0.00061 0.00061 2.07699 A23 2.07495 -0.00005 0.00000 -0.00015 -0.00015 2.07480 A24 1.98643 0.00007 0.00000 0.00016 0.00016 1.98658 A25 1.27455 0.00002 0.00000 0.00029 0.00029 1.27484 A26 2.07422 0.00012 0.00000 0.00074 0.00074 2.07496 A27 2.07719 -0.00003 0.00000 -0.00010 -0.00010 2.07709 A28 1.98693 -0.00005 0.00000 -0.00048 -0.00048 1.98645 D1 -0.31402 -0.00005 0.00000 -0.00244 -0.00244 -0.31645 D2 -2.87089 0.00005 0.00000 -0.00040 -0.00040 -2.87129 D3 -3.10191 -0.00009 0.00000 -0.00112 -0.00111 -3.10302 D4 0.62440 0.00000 0.00000 0.00092 0.00092 0.62533 D5 2.86965 -0.00003 0.00000 0.00129 0.00129 2.87094 D6 0.31573 0.00004 0.00000 0.00022 0.00022 0.31595 D7 -1.59332 0.00002 0.00000 0.00116 0.00116 -1.59217 D8 -1.17196 0.00001 0.00000 0.00112 0.00112 -1.17084 D9 -0.62555 0.00001 0.00000 -0.00009 -0.00009 -0.62564 D10 3.10371 0.00008 0.00000 -0.00116 -0.00116 3.10256 D11 1.19466 0.00006 0.00000 -0.00022 -0.00022 1.19444 D12 1.61602 0.00004 0.00000 -0.00026 -0.00026 1.61576 D13 2.24445 0.00019 0.00000 0.00016 0.00016 2.24461 D14 -1.45607 0.00009 0.00000 0.00140 0.00140 -1.45467 D15 0.29896 0.00002 0.00000 0.00039 0.00039 0.29934 D16 -0.95885 -0.00011 0.00000 -0.00013 -0.00013 -0.95898 D17 -3.10338 -0.00008 0.00000 -0.00061 -0.00061 -3.10399 D18 -3.10361 -0.00006 0.00000 -0.00045 -0.00045 -3.10406 D19 1.03505 -0.00004 0.00000 -0.00093 -0.00093 1.03412 D20 -1.59213 -0.00002 0.00000 -0.00059 -0.00059 -1.59272 D21 -1.17085 -0.00002 0.00000 -0.00066 -0.00066 -1.17151 D22 0.31617 0.00004 0.00000 -0.00092 -0.00092 0.31525 D23 2.87056 -0.00003 0.00000 0.00027 0.00027 2.87083 D24 1.19505 -0.00001 0.00000 -0.00060 -0.00060 1.19445 D25 1.61634 -0.00001 0.00000 -0.00068 -0.00068 1.61566 D26 3.10336 0.00005 0.00000 -0.00093 -0.00093 3.10242 D27 -0.62544 -0.00001 0.00000 0.00025 0.00025 -0.62519 D28 -2.87107 -0.00004 0.00000 -0.00006 -0.00006 -2.87112 D29 -0.31545 0.00001 0.00000 0.00008 0.00008 -0.31537 D30 0.62497 -0.00005 0.00000 -0.00009 -0.00009 0.62487 D31 -3.10260 0.00000 0.00000 0.00005 0.00005 -3.10255 D32 0.29872 0.00006 0.00000 0.00064 0.00064 0.29936 D33 2.24429 0.00016 0.00000 -0.00010 -0.00010 2.24419 D34 -1.45570 0.00005 0.00000 0.00118 0.00118 -1.45452 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.001890 0.001800 NO RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-4.562055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355217 -0.168716 -1.384665 2 1 0 0.503239 -1.137255 -1.829059 3 6 0 -0.947146 0.287041 -1.222898 4 1 0 -1.735722 -0.174747 -1.790920 5 1 0 -1.110367 1.329616 -1.021883 6 6 0 1.390598 0.373736 -0.633707 7 1 0 1.366323 1.421510 -0.397961 8 1 0 2.384031 -0.022218 -0.752234 9 6 0 -0.355416 0.168691 1.384693 10 1 0 -0.503781 1.137031 1.829401 11 6 0 0.947112 -0.286871 1.223343 12 1 0 1.735591 0.175471 1.791048 13 1 0 1.110954 -1.329332 1.022412 14 6 0 -1.390474 -0.374030 0.633587 15 1 0 -1.366101 -1.421635 0.397127 16 1 0 -2.384058 0.021708 0.751717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389257 2.121241 0.000000 4 H 2.130049 2.437380 1.075988 0.000000 5 H 2.127099 3.056257 1.074249 1.801554 0.000000 6 C 1.389318 2.121170 2.412407 3.378439 2.705404 7 H 2.127144 3.056180 2.705492 3.756469 2.555723 8 H 2.130145 2.437260 3.378448 4.251412 3.756459 9 C 2.878921 3.573651 2.676506 3.479614 2.776563 10 H 3.573944 4.423889 3.199310 4.042916 2.921448 11 C 2.676940 3.199583 3.146695 4.036825 3.447796 12 H 3.479806 4.043156 4.036508 5.000317 4.164626 13 H 2.777082 2.921831 3.448167 4.165509 4.022861 14 C 2.676366 3.198950 2.019924 2.457061 2.391956 15 H 2.776244 2.920823 2.391564 2.545369 3.106183 16 H 3.479083 4.042286 2.456465 2.631337 2.545303 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.075982 1.801552 0.000000 9 C 2.676667 2.777012 3.479580 0.000000 10 H 3.199718 2.922219 4.043286 1.075853 0.000000 11 C 2.020326 2.392265 2.457170 1.389299 2.121296 12 H 2.457187 2.545728 2.632079 2.130136 2.437387 13 H 2.391938 3.106413 2.545318 2.127336 3.056394 14 C 3.146355 3.447896 4.036231 1.389263 2.121203 15 H 3.447515 4.022659 4.164480 2.127418 3.056432 16 H 4.036254 4.164921 4.999847 2.130176 2.437373 11 12 13 14 15 11 C 0.000000 12 H 1.075987 0.000000 13 H 1.074217 1.801501 0.000000 14 C 2.412409 3.378454 2.705721 0.000000 15 H 2.705786 3.756894 2.556423 1.074236 0.000000 16 H 3.378513 4.251513 3.756819 1.075998 1.801447 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 1.412453 0.002454 0.277529 2 1 0 1.804136 0.003152 1.279551 3 6 0 0.978982 -1.204434 -0.256848 4 1 0 1.304861 -2.123397 0.198192 5 1 0 0.824886 -1.276218 -1.317561 6 6 0 0.974716 1.207969 -0.256627 7 1 0 0.820649 1.279502 -1.317355 8 1 0 1.296968 2.128008 0.198807 9 6 0 -1.412446 -0.002635 -0.277543 10 1 0 -1.804533 -0.003598 -1.279405 11 6 0 -0.979326 1.204521 0.256621 12 1 0 -1.304878 2.123332 -0.198955 13 1 0 -0.825153 1.276930 1.317248 14 6 0 -0.974511 -1.207883 0.256909 15 1 0 -0.819716 -1.279487 1.317519 16 1 0 -1.296430 -2.128172 -0.198293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906921 4.0344265 2.4718472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7667787381 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000011 -0.000037 -0.002211 Ang= -0.25 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619322370 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 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 0.000113052 -0.000075082 0.000052884 2 1 -0.000010283 0.000002416 -0.000021067 3 6 0.000027525 0.000073425 -0.000024755 4 1 -0.000023169 -0.000000812 0.000024773 5 1 -0.000029568 -0.000002593 -0.000010732 6 6 -0.000061968 0.000048273 -0.000091936 7 1 0.000025927 -0.000001773 0.000025995 8 1 0.000008695 0.000003105 0.000013359 9 6 0.000045555 -0.000009064 0.000034200 10 1 0.000007780 -0.000000195 -0.000004366 11 6 -0.000066715 0.000016159 -0.000004343 12 1 0.000008518 -0.000003548 -0.000003581 13 1 -0.000000643 -0.000017343 0.000009078 14 6 -0.000051662 -0.000011805 -0.000070108 15 1 0.000004780 -0.000011901 0.000043994 16 1 0.000002175 -0.000009262 0.000026604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113052 RMS 0.000037125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068173 RMS 0.000023795 Search for a saddle point. Step number 23 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 16 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.20484 0.00636 0.00681 0.01218 0.01405 Eigenvalues --- 0.01530 0.02211 0.02308 0.02547 0.02859 Eigenvalues --- 0.04457 0.04991 0.06151 0.06624 0.07380 Eigenvalues --- 0.08466 0.11340 0.12574 0.12706 0.13624 Eigenvalues --- 0.13932 0.14037 0.15010 0.16383 0.18728 Eigenvalues --- 0.29108 0.31294 0.31831 0.34375 0.36006 Eigenvalues --- 0.36873 0.39009 0.39520 0.39920 0.40096 Eigenvalues --- 0.40376 0.40429 0.42474 0.48880 0.55241 Eigenvalues --- 0.74415 1.00271 Eigenvectors required to have negative eigenvalues: R8 D4 D13 R15 R2 1 0.29496 0.24222 -0.23624 0.22434 0.22317 D33 D30 R3 R14 D1 1 -0.21908 0.21335 -0.19873 -0.19424 -0.16733 RFO step: Lambda0=6.317905962D-09 Lambda=-2.53107353D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050511 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00001 0.00000 0.00000 0.00000 2.03307 R2 2.62531 0.00005 0.00000 0.00009 0.00009 2.62540 R3 2.62543 -0.00007 0.00000 -0.00009 -0.00009 2.62534 R4 2.03332 0.00000 0.00000 0.00003 0.00003 2.03335 R5 2.03004 0.00000 0.00000 0.00001 0.00001 2.03004 R6 2.03002 0.00000 0.00000 0.00002 0.00002 2.03005 R7 2.03331 -0.00001 0.00000 0.00000 0.00000 2.03331 R8 3.81786 0.00004 0.00000 -0.00024 -0.00024 3.81763 R9 4.52011 0.00002 0.00000 0.00015 0.00015 4.52026 R10 4.52073 0.00002 0.00000 0.00003 0.00003 4.52075 R11 4.81073 -0.00002 0.00000 0.00038 0.00038 4.81111 R12 4.80995 0.00000 0.00000 -0.00049 -0.00049 4.80946 R13 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62539 -0.00002 0.00000 -0.00002 -0.00002 2.62537 R15 2.62533 0.00005 0.00000 0.00003 0.00003 2.62536 R16 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R17 2.02998 0.00000 0.00000 0.00002 0.00002 2.03000 R18 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R19 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03332 A1 2.06282 0.00002 0.00000 -0.00005 -0.00005 2.06277 A2 2.06262 0.00004 0.00000 0.00020 0.00020 2.06281 A3 2.10320 -0.00006 0.00000 -0.00018 -0.00018 2.10302 A4 2.07691 0.00002 0.00000 0.00017 0.00017 2.07708 A5 2.07443 0.00003 0.00000 0.00040 0.00040 2.07483 A6 1.98663 -0.00003 0.00000 -0.00019 -0.00019 1.98643 A7 2.07442 0.00001 0.00000 0.00037 0.00037 2.07479 A8 2.07698 0.00000 0.00000 0.00027 0.00027 2.07725 A9 1.77786 0.00001 0.00000 -0.00033 -0.00033 1.77753 A10 1.57992 0.00001 0.00000 -0.00067 -0.00067 1.57924 A11 1.98664 -0.00001 0.00000 -0.00013 -0.00013 1.98651 A12 2.14108 -0.00001 0.00000 0.00015 0.00015 2.14124 A13 1.75544 -0.00001 0.00000 -0.00071 -0.00071 1.75473 A14 1.27450 0.00001 0.00000 -0.00029 -0.00029 1.27421 A15 2.06285 -0.00002 0.00000 -0.00010 -0.00010 2.06275 A16 2.06275 0.00000 0.00000 0.00006 0.00006 2.06281 A17 2.10322 0.00003 0.00000 -0.00002 -0.00002 2.10320 A18 1.77760 0.00005 0.00000 0.00007 0.00007 1.77767 A19 1.75546 -0.00002 0.00000 -0.00002 -0.00002 1.75544 A20 1.57963 0.00005 0.00000 -0.00014 -0.00014 1.57949 A21 2.14066 -0.00001 0.00000 0.00024 0.00024 2.14091 A22 2.07699 0.00000 0.00000 0.00001 0.00001 2.07700 A23 2.07480 -0.00001 0.00000 -0.00017 -0.00017 2.07463 A24 1.98658 0.00000 0.00000 0.00002 0.00002 1.98660 A25 1.27484 0.00001 0.00000 -0.00047 -0.00047 1.27437 A26 2.07496 -0.00004 0.00000 -0.00055 -0.00055 2.07441 A27 2.07709 -0.00001 0.00000 -0.00018 -0.00018 2.07691 A28 1.98645 0.00002 0.00000 0.00014 0.00014 1.98659 D1 -0.31645 0.00003 0.00000 0.00021 0.00021 -0.31625 D2 -2.87129 0.00001 0.00000 -0.00042 -0.00042 -2.87171 D3 -3.10302 0.00002 0.00000 0.00028 0.00028 -3.10274 D4 0.62533 0.00000 0.00000 -0.00034 -0.00034 0.62498 D5 2.87094 0.00001 0.00000 0.00066 0.00066 2.87160 D6 0.31595 0.00000 0.00000 -0.00023 -0.00023 0.31572 D7 -1.59217 0.00001 0.00000 0.00075 0.00075 -1.59142 D8 -1.17084 0.00001 0.00000 0.00054 0.00054 -1.17031 D9 -0.62564 0.00002 0.00000 0.00054 0.00054 -0.62510 D10 3.10256 0.00001 0.00000 -0.00035 -0.00035 3.10221 D11 1.19444 0.00002 0.00000 0.00062 0.00062 1.19506 D12 1.61576 0.00002 0.00000 0.00041 0.00041 1.61618 D13 2.24461 0.00001 0.00000 -0.00005 -0.00005 2.24456 D14 -1.45467 0.00001 0.00000 0.00091 0.00091 -1.45376 D15 0.29934 -0.00001 0.00000 0.00047 0.00047 0.29981 D16 -0.95898 0.00001 0.00000 -0.00086 -0.00086 -0.95984 D17 -3.10399 0.00000 0.00000 -0.00089 -0.00089 -3.10488 D18 -3.10406 0.00001 0.00000 -0.00077 -0.00077 -3.10483 D19 1.03412 0.00000 0.00000 -0.00080 -0.00080 1.03333 D20 -1.59272 0.00001 0.00000 0.00045 0.00045 -1.59227 D21 -1.17151 0.00001 0.00000 0.00034 0.00034 -1.17117 D22 0.31525 0.00002 0.00000 0.00048 0.00048 0.31573 D23 2.87083 -0.00001 0.00000 0.00022 0.00022 2.87105 D24 1.19445 0.00003 0.00000 0.00027 0.00027 1.19472 D25 1.61566 0.00003 0.00000 0.00016 0.00016 1.61582 D26 3.10242 0.00004 0.00000 0.00030 0.00030 3.10272 D27 -0.62519 0.00002 0.00000 0.00004 0.00004 -0.62515 D28 -2.87112 0.00005 0.00000 0.00056 0.00056 -2.87056 D29 -0.31537 -0.00002 0.00000 -0.00047 -0.00047 -0.31584 D30 0.62487 0.00003 0.00000 0.00077 0.00077 0.62565 D31 -3.10255 -0.00003 0.00000 -0.00026 -0.00026 -3.10282 D32 0.29936 -0.00001 0.00000 0.00068 0.00068 0.30004 D33 2.24419 0.00005 0.00000 0.00053 0.00053 2.24473 D34 -1.45452 0.00002 0.00000 0.00029 0.00029 -1.45423 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001459 0.001800 YES RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-1.234065D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R7 R(6,8) 1.076 -DE/DX = 0.0 ! ! R8 R(6,11) 2.0203 -DE/DX = 0.0 ! ! R9 R(6,13) 2.3919 -DE/DX = 0.0 ! ! R10 R(7,11) 2.3923 -DE/DX = 0.0 ! ! R11 R(7,12) 2.5457 -DE/DX = 0.0 ! ! R12 R(8,13) 2.5453 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1909 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1793 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5043 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 118.9982 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.856 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8254 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8556 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0024 -DE/DX = 0.0 ! ! A9 A(1,6,11) 101.8636 -DE/DX = 0.0 ! ! A10 A(1,6,13) 90.5226 -DE/DX = 0.0 ! ! A11 A(7,6,8) 113.8261 -DE/DX = 0.0 ! ! A12 A(7,6,13) 122.6751 -DE/DX = 0.0 ! ! A13 A(8,6,11) 100.5795 -DE/DX = 0.0 ! ! A14 A(6,7,12) 73.0236 -DE/DX = 0.0 ! ! A15 A(10,9,11) 118.1926 -DE/DX = 0.0 ! ! A16 A(10,9,14) 118.187 -DE/DX = 0.0 ! ! A17 A(11,9,14) 120.5055 -DE/DX = 0.0 ! ! A18 A(6,11,9) 101.849 -DE/DX = 0.0001 ! ! A19 A(6,11,12) 100.5804 -DE/DX = 0.0 ! ! A20 A(7,11,9) 90.5061 -DE/DX = 0.0001 ! ! A21 A(7,11,13) 122.651 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0029 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8772 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8229 -DE/DX = 0.0 ! ! A25 A(8,13,11) 73.0429 -DE/DX = 0.0 ! ! A26 A(9,14,15) 118.8863 -DE/DX = 0.0 ! ! A27 A(9,14,16) 119.0087 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.8151 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.1315 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.513 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.79 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 35.8285 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 164.4928 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 18.1027 -DE/DX = 0.0 ! ! D7 D(2,1,6,11) -91.2244 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -67.0844 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -35.8464 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 177.7635 -DE/DX = 0.0 ! ! D11 D(3,1,6,11) 68.4364 -DE/DX = 0.0 ! ! D12 D(3,1,6,13) 92.5765 -DE/DX = 0.0 ! ! D13 D(1,6,7,12) 128.6068 -DE/DX = 0.0 ! ! D14 D(8,6,7,12) -83.3463 -DE/DX = 0.0 ! ! D15 D(13,6,7,12) 17.1511 -DE/DX = 0.0 ! ! D16 D(1,6,11,9) -54.9457 -DE/DX = 0.0 ! ! D17 D(1,6,11,12) -177.8453 -DE/DX = 0.0 ! ! D18 D(8,6,11,9) -177.8496 -DE/DX = 0.0 ! ! D19 D(8,6,11,12) 59.2508 -DE/DX = 0.0 ! ! D20 D(10,9,11,6) -91.2561 -DE/DX = 0.0 ! ! D21 D(10,9,11,7) -67.1225 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) 18.0627 -DE/DX = 0.0 ! ! D23 D(10,9,11,13) 164.4863 -DE/DX = 0.0 ! ! D24 D(14,9,11,6) 68.4368 -DE/DX = 0.0 ! ! D25 D(14,9,11,7) 92.5704 -DE/DX = 0.0 ! ! D26 D(14,9,11,12) 177.7556 -DE/DX = 0.0 ! ! D27 D(14,9,11,13) -35.8208 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -164.5033 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -18.0693 -DE/DX = 0.0 ! ! D30 D(11,9,14,15) 35.8027 -DE/DX = 0.0 ! ! D31 D(11,9,14,16) -177.7633 -DE/DX = 0.0 ! ! D32 D(7,11,13,8) 17.152 -DE/DX = 0.0 ! ! D33 D(9,11,13,8) 128.5828 -DE/DX = 0.0 ! ! D34 D(12,11,13,8) -83.3379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355217 -0.168716 -1.384665 2 1 0 0.503239 -1.137255 -1.829059 3 6 0 -0.947146 0.287041 -1.222898 4 1 0 -1.735722 -0.174747 -1.790920 5 1 0 -1.110367 1.329616 -1.021883 6 6 0 1.390598 0.373736 -0.633707 7 1 0 1.366323 1.421510 -0.397961 8 1 0 2.384031 -0.022218 -0.752234 9 6 0 -0.355416 0.168691 1.384693 10 1 0 -0.503781 1.137031 1.829401 11 6 0 0.947112 -0.286871 1.223343 12 1 0 1.735591 0.175471 1.791048 13 1 0 1.110954 -1.329332 1.022412 14 6 0 -1.390474 -0.374030 0.633587 15 1 0 -1.366101 -1.421635 0.397127 16 1 0 -2.384058 0.021708 0.751717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389257 2.121241 0.000000 4 H 2.130049 2.437380 1.075988 0.000000 5 H 2.127099 3.056257 1.074249 1.801554 0.000000 6 C 1.389318 2.121170 2.412407 3.378439 2.705404 7 H 2.127144 3.056180 2.705492 3.756469 2.555723 8 H 2.130145 2.437260 3.378448 4.251412 3.756459 9 C 2.878921 3.573651 2.676506 3.479614 2.776563 10 H 3.573944 4.423889 3.199310 4.042916 2.921448 11 C 2.676940 3.199583 3.146695 4.036825 3.447796 12 H 3.479806 4.043156 4.036508 5.000317 4.164626 13 H 2.777082 2.921831 3.448167 4.165509 4.022861 14 C 2.676366 3.198950 2.019924 2.457061 2.391956 15 H 2.776244 2.920823 2.391564 2.545369 3.106183 16 H 3.479083 4.042286 2.456465 2.631337 2.545303 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.075982 1.801552 0.000000 9 C 2.676667 2.777012 3.479580 0.000000 10 H 3.199718 2.922219 4.043286 1.075853 0.000000 11 C 2.020326 2.392265 2.457170 1.389299 2.121296 12 H 2.457187 2.545728 2.632079 2.130136 2.437387 13 H 2.391938 3.106413 2.545318 2.127336 3.056394 14 C 3.146355 3.447896 4.036231 1.389263 2.121203 15 H 3.447515 4.022659 4.164480 2.127418 3.056432 16 H 4.036254 4.164921 4.999847 2.130176 2.437373 11 12 13 14 15 11 C 0.000000 12 H 1.075987 0.000000 13 H 1.074217 1.801501 0.000000 14 C 2.412409 3.378454 2.705721 0.000000 15 H 2.705786 3.756894 2.556423 1.074236 0.000000 16 H 3.378513 4.251513 3.756819 1.075998 1.801447 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 1.412453 0.002454 0.277529 2 1 0 1.804136 0.003152 1.279551 3 6 0 0.978982 -1.204434 -0.256848 4 1 0 1.304861 -2.123397 0.198192 5 1 0 0.824886 -1.276218 -1.317561 6 6 0 0.974716 1.207969 -0.256627 7 1 0 0.820649 1.279502 -1.317355 8 1 0 1.296968 2.128008 0.198807 9 6 0 -1.412446 -0.002635 -0.277543 10 1 0 -1.804533 -0.003598 -1.279405 11 6 0 -0.979326 1.204521 0.256621 12 1 0 -1.304878 2.123332 -0.198955 13 1 0 -0.825153 1.276930 1.317248 14 6 0 -0.974511 -1.207883 0.256909 15 1 0 -0.819716 -1.279487 1.317519 16 1 0 -1.296430 -2.128172 -0.198293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906921 4.0344265 2.4718472 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03224 -0.95526 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65471 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50792 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33718 -0.28102 Alpha virt. eigenvalues -- 0.14408 0.20686 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34116 0.37754 0.38023 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41868 0.53024 0.53983 Alpha virt. eigenvalues -- 0.57307 0.57355 0.88002 0.88842 0.89372 Alpha virt. eigenvalues -- 0.93600 0.97947 0.98263 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12130 1.14700 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28950 1.29576 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40630 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45969 1.48853 1.61268 1.62734 1.67694 Alpha virt. eigenvalues -- 1.77726 1.95862 2.00063 2.28246 2.30825 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303836 0.407687 0.438348 -0.044486 -0.049752 0.438501 2 H 0.407687 0.468827 -0.042398 -0.002380 0.002277 -0.042404 3 C 0.438348 -0.042398 5.373454 0.387653 0.397080 -0.112840 4 H -0.044486 -0.002380 0.387653 0.471735 -0.024063 0.003386 5 H -0.049752 0.002277 0.397080 -0.024063 0.474425 0.000553 6 C 0.438501 -0.042404 -0.112840 0.003386 0.000553 5.373264 7 H -0.049757 0.002277 0.000553 -0.000042 0.001858 0.397078 8 H -0.044482 -0.002380 0.003386 -0.000062 -0.000042 0.387647 9 C -0.052682 0.000010 -0.055866 0.001085 -0.006393 -0.055832 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000218 11 C -0.055785 0.000219 -0.018437 0.000187 0.000461 0.093248 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010540 13 H -0.006390 0.000398 0.000460 -0.000011 -0.000005 -0.021023 14 C -0.055891 0.000216 0.093341 -0.010559 -0.021035 -0.018456 15 H -0.006402 0.000400 -0.021052 -0.000564 0.000962 0.000461 16 H 0.001087 -0.000016 -0.010573 -0.000293 -0.000565 0.000187 7 8 9 10 11 12 1 C -0.049757 -0.044482 -0.052682 0.000010 -0.055785 0.001084 2 H 0.002277 -0.002380 0.000010 0.000004 0.000219 -0.000016 3 C 0.000553 0.003386 -0.055866 0.000216 -0.018437 0.000187 4 H -0.000042 -0.000062 0.001085 -0.000016 0.000187 0.000000 5 H 0.001858 -0.000042 -0.006393 0.000398 0.000461 -0.000011 6 C 0.397078 0.387647 -0.055832 0.000218 0.093248 -0.010540 7 H 0.474437 -0.024071 -0.006390 0.000397 -0.021004 -0.000563 8 H -0.024071 0.471751 0.001084 -0.000016 -0.010547 -0.000292 9 C -0.006390 0.001084 5.303790 0.407697 0.438491 -0.044487 10 H 0.000397 -0.000016 0.407697 0.468714 -0.042368 -0.002379 11 C -0.021004 -0.010547 0.438491 -0.042368 5.373105 0.387642 12 H -0.000563 -0.000292 -0.044487 -0.002379 0.387642 0.471746 13 H 0.000959 -0.000564 -0.049720 0.002273 0.397087 -0.024073 14 C 0.000461 0.000187 0.438399 -0.042387 -0.112832 0.003385 15 H -0.000005 -0.000011 -0.049699 0.002273 0.000559 -0.000042 16 H -0.000011 0.000000 -0.044475 -0.002378 0.003385 -0.000062 13 14 15 16 1 C -0.006390 -0.055891 -0.006402 0.001087 2 H 0.000398 0.000216 0.000400 -0.000016 3 C 0.000460 0.093341 -0.021052 -0.010573 4 H -0.000011 -0.010559 -0.000564 -0.000293 5 H -0.000005 -0.021035 0.000962 -0.000565 6 C -0.021023 -0.018456 0.000461 0.000187 7 H 0.000959 0.000461 -0.000005 -0.000011 8 H -0.000564 0.000187 -0.000011 0.000000 9 C -0.049720 0.438399 -0.049699 -0.044475 10 H 0.002273 -0.042387 0.002273 -0.002378 11 C 0.397087 -0.112832 0.000559 0.003385 12 H -0.024073 0.003385 -0.000042 -0.000062 13 H 0.474362 0.000557 0.001853 -0.000042 14 C 0.000557 5.373359 0.397087 0.387638 15 H 0.001853 0.397087 0.474373 -0.024073 16 H -0.000042 0.387638 -0.024073 0.471739 Mulliken charges: 1 1 C -0.224925 2 H 0.207281 3 C -0.433510 4 H 0.218431 5 H 0.223852 6 C -0.433448 7 H 0.223824 8 H 0.218412 9 C -0.225010 10 H 0.207343 11 C -0.433411 12 H 0.218422 13 H 0.223877 14 C -0.433471 15 H 0.223881 16 H 0.218452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017644 3 C 0.008774 6 C 0.008789 9 C -0.017668 11 C 0.008888 14 C 0.008861 Electronic spatial extent (au): = 569.8490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3755 YY= -35.6419 ZZ= -36.8776 XY= -0.0176 XZ= 2.0265 YZ= 0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3231 ZZ= 2.0874 XY= -0.0176 XZ= 2.0265 YZ= 0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= -0.0017 ZZZ= 0.0002 XYY= 0.0017 XXY= 0.0006 XXZ= -0.0039 XZZ= 0.0002 YZZ= 0.0010 YYZ= 0.0019 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5851 YYYY= -308.2297 ZZZZ= -86.4915 XXXY= -0.1206 XXXZ= 13.2386 YYYX= -0.0401 YYYZ= 0.0233 ZZZX= 2.6555 ZZZY= 0.0061 XXYY= -111.4713 XXZZ= -73.4570 YYZZ= -68.8264 XXYZ= 0.0100 YYXZ= 4.0289 ZZXY= -0.0038 N-N= 2.317667787381D+02 E-N=-1.001874541386D+03 KE= 2.312270856788D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RHF|3-21G|C6H10|JL8013|13-Oct-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||chair_Ci_HFopt||0,1|C,0.3552174853,-0.1687157606,-1.38 46653875|H,0.5032388503,-1.1372546627,-1.8290586221|C,-0.9471462703,0. 2870409655,-1.222898223|H,-1.7357223242,-0.1747470304,-1.7909204311|H, -1.1103672696,1.3296161489,-1.0218828356|C,1.3905975158,0.3737355174,- 0.6337070541|H,1.3663234675,1.4215103267,-0.3979610036|H,2.3840311976, -0.022217885,-0.7522343531|C,-0.3554159888,0.1686911166,1.3846926901|H ,-0.5037813491,1.1370307409,1.8294012547|C,0.9471123825,-0.2868710135, 1.2233433481|H,1.7355909832,0.1754711585,1.7910479376|H,1.1109538495,- 1.3293317273,1.0224117302|C,-1.3904739599,-0.3740304812,0.6335870247|H ,-1.3661007072,-1.4216352373,0.3971273344|H,-2.3840578626,0.0217078235 ,0.7517165902||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD =5.005e-009|RMSF=3.713e-005|Dipole=-0.0001367,-0.0000069,-0.0000082|Qu adrupole=2.129022,1.2913456,-3.4203676,-0.4267768,1.4169964,1.8647532| PG=C01 [X(C6H10)]||@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 14:29:55 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-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; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.chk" -------------- chair_Ci_HFopt -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3552174853,-0.1687157606,-1.3846653875 H,0,0.5032388503,-1.1372546627,-1.8290586221 C,0,-0.9471462703,0.2870409655,-1.222898223 H,0,-1.7357223242,-0.1747470304,-1.7909204311 H,0,-1.1103672696,1.3296161489,-1.0218828356 C,0,1.3905975158,0.3737355174,-0.6337070541 H,0,1.3663234675,1.4215103267,-0.3979610036 H,0,2.3840311976,-0.022217885,-0.7522343531 C,0,-0.3554159888,0.1686911166,1.3846926901 H,0,-0.5037813491,1.1370307409,1.8294012547 C,0,0.9471123825,-0.2868710135,1.2233433481 H,0,1.7355909832,0.1754711585,1.7910479376 H,0,1.1109538495,-1.3293317273,1.0224117302 C,0,-1.3904739599,-0.3740304812,0.6335870247 H,0,-1.3661007072,-1.4216352373,0.3971273344 H,0,-2.3840578626,0.0217078235,0.7517165902 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 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(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,11) 2.0203 calculate D2E/DX2 analytically ! ! R9 R(6,13) 2.3919 calculate D2E/DX2 analytically ! ! R10 R(7,11) 2.3923 calculate D2E/DX2 analytically ! ! R11 R(7,12) 2.5457 calculate D2E/DX2 analytically ! ! R12 R(8,13) 2.5453 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1909 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1793 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5043 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.9982 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.856 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8254 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 118.8556 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 119.0024 calculate D2E/DX2 analytically ! ! A9 A(1,6,11) 101.8636 calculate D2E/DX2 analytically ! ! A10 A(1,6,13) 90.5226 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 113.8261 calculate D2E/DX2 analytically ! ! A12 A(7,6,13) 122.6751 calculate D2E/DX2 analytically ! ! A13 A(8,6,11) 100.5795 calculate D2E/DX2 analytically ! ! A14 A(6,7,12) 73.0236 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 118.1926 calculate D2E/DX2 analytically ! ! A16 A(10,9,14) 118.187 calculate D2E/DX2 analytically ! ! A17 A(11,9,14) 120.5055 calculate D2E/DX2 analytically ! ! A18 A(6,11,9) 101.849 calculate D2E/DX2 analytically ! ! A19 A(6,11,12) 100.5804 calculate D2E/DX2 analytically ! ! A20 A(7,11,9) 90.5061 calculate D2E/DX2 analytically ! ! A21 A(7,11,13) 122.651 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0029 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8772 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8229 calculate D2E/DX2 analytically ! ! A25 A(8,13,11) 73.0429 calculate D2E/DX2 analytically ! ! A26 A(9,14,15) 118.8863 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 119.0087 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 113.8151 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.1315 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.513 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -177.79 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 35.8285 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 164.4928 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 18.1027 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,11) -91.2244 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -67.0844 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -35.8464 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 177.7635 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,11) 68.4364 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,13) 92.5765 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,12) 128.6068 calculate D2E/DX2 analytically ! ! D14 D(8,6,7,12) -83.3463 calculate D2E/DX2 analytically ! ! D15 D(13,6,7,12) 17.1511 calculate D2E/DX2 analytically ! ! D16 D(1,6,11,9) -54.9457 calculate D2E/DX2 analytically ! ! D17 D(1,6,11,12) -177.8453 calculate D2E/DX2 analytically ! ! D18 D(8,6,11,9) -177.8496 calculate D2E/DX2 analytically ! ! D19 D(8,6,11,12) 59.2508 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,6) -91.2561 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,7) -67.1225 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,12) 18.0627 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,13) 164.4863 calculate D2E/DX2 analytically ! ! D24 D(14,9,11,6) 68.4368 calculate D2E/DX2 analytically ! ! D25 D(14,9,11,7) 92.5704 calculate D2E/DX2 analytically ! ! D26 D(14,9,11,12) 177.7556 calculate D2E/DX2 analytically ! ! D27 D(14,9,11,13) -35.8208 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) -164.5033 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) -18.0693 calculate D2E/DX2 analytically ! ! D30 D(11,9,14,15) 35.8027 calculate D2E/DX2 analytically ! ! D31 D(11,9,14,16) -177.7633 calculate D2E/DX2 analytically ! ! D32 D(7,11,13,8) 17.152 calculate D2E/DX2 analytically ! ! D33 D(9,11,13,8) 128.5828 calculate D2E/DX2 analytically ! ! D34 D(12,11,13,8) -83.3379 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355217 -0.168716 -1.384665 2 1 0 0.503239 -1.137255 -1.829059 3 6 0 -0.947146 0.287041 -1.222898 4 1 0 -1.735722 -0.174747 -1.790920 5 1 0 -1.110367 1.329616 -1.021883 6 6 0 1.390598 0.373736 -0.633707 7 1 0 1.366323 1.421510 -0.397961 8 1 0 2.384031 -0.022218 -0.752234 9 6 0 -0.355416 0.168691 1.384693 10 1 0 -0.503781 1.137031 1.829401 11 6 0 0.947112 -0.286871 1.223343 12 1 0 1.735591 0.175471 1.791048 13 1 0 1.110954 -1.329332 1.022412 14 6 0 -1.390474 -0.374030 0.633587 15 1 0 -1.366101 -1.421635 0.397127 16 1 0 -2.384058 0.021708 0.751717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389257 2.121241 0.000000 4 H 2.130049 2.437380 1.075988 0.000000 5 H 2.127099 3.056257 1.074249 1.801554 0.000000 6 C 1.389318 2.121170 2.412407 3.378439 2.705404 7 H 2.127144 3.056180 2.705492 3.756469 2.555723 8 H 2.130145 2.437260 3.378448 4.251412 3.756459 9 C 2.878921 3.573651 2.676506 3.479614 2.776563 10 H 3.573944 4.423889 3.199310 4.042916 2.921448 11 C 2.676940 3.199583 3.146695 4.036825 3.447796 12 H 3.479806 4.043156 4.036508 5.000317 4.164626 13 H 2.777082 2.921831 3.448167 4.165509 4.022861 14 C 2.676366 3.198950 2.019924 2.457061 2.391956 15 H 2.776244 2.920823 2.391564 2.545369 3.106183 16 H 3.479083 4.042286 2.456465 2.631337 2.545303 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.075982 1.801552 0.000000 9 C 2.676667 2.777012 3.479580 0.000000 10 H 3.199718 2.922219 4.043286 1.075853 0.000000 11 C 2.020326 2.392265 2.457170 1.389299 2.121296 12 H 2.457187 2.545728 2.632079 2.130136 2.437387 13 H 2.391938 3.106413 2.545318 2.127336 3.056394 14 C 3.146355 3.447896 4.036231 1.389263 2.121203 15 H 3.447515 4.022659 4.164480 2.127418 3.056432 16 H 4.036254 4.164921 4.999847 2.130176 2.437373 11 12 13 14 15 11 C 0.000000 12 H 1.075987 0.000000 13 H 1.074217 1.801501 0.000000 14 C 2.412409 3.378454 2.705721 0.000000 15 H 2.705786 3.756894 2.556423 1.074236 0.000000 16 H 3.378513 4.251513 3.756819 1.075998 1.801447 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 1.412453 0.002454 0.277529 2 1 0 1.804136 0.003152 1.279551 3 6 0 0.978982 -1.204434 -0.256848 4 1 0 1.304861 -2.123397 0.198192 5 1 0 0.824886 -1.276218 -1.317561 6 6 0 0.974716 1.207969 -0.256627 7 1 0 0.820649 1.279502 -1.317355 8 1 0 1.296968 2.128008 0.198807 9 6 0 -1.412446 -0.002635 -0.277543 10 1 0 -1.804533 -0.003598 -1.279405 11 6 0 -0.979326 1.204521 0.256621 12 1 0 -1.304878 2.123332 -0.198955 13 1 0 -0.825153 1.276930 1.317248 14 6 0 -0.974511 -1.207883 0.256909 15 1 0 -0.819716 -1.279487 1.317519 16 1 0 -1.296430 -2.128172 -0.198293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906921 4.0344265 2.4718472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7667787381 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_HFopt.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=4724635. 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(RHF) = -231.619322370 A.U. after 1 cycles NFock= 1 Conv=0.93D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.11D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.69D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.70D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 6.34D-10 5.88D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.89D-11 2.86D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.54D-12 5.27D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.99D-14 8.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 31 with 3 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 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=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.89D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03224 -0.95526 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65471 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50792 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33718 -0.28102 Alpha virt. eigenvalues -- 0.14408 0.20686 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34116 0.37754 0.38023 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41868 0.53024 0.53983 Alpha virt. eigenvalues -- 0.57307 0.57355 0.88002 0.88842 0.89372 Alpha virt. eigenvalues -- 0.93600 0.97947 0.98263 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12130 1.14700 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28950 1.29576 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40630 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45969 1.48853 1.61268 1.62734 1.67694 Alpha virt. eigenvalues -- 1.77726 1.95862 2.00063 2.28246 2.30825 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303836 0.407687 0.438348 -0.044486 -0.049752 0.438501 2 H 0.407687 0.468827 -0.042398 -0.002380 0.002277 -0.042404 3 C 0.438348 -0.042398 5.373454 0.387653 0.397080 -0.112840 4 H -0.044486 -0.002380 0.387653 0.471735 -0.024063 0.003386 5 H -0.049752 0.002277 0.397080 -0.024063 0.474425 0.000553 6 C 0.438501 -0.042404 -0.112840 0.003386 0.000553 5.373264 7 H -0.049757 0.002277 0.000553 -0.000042 0.001858 0.397078 8 H -0.044482 -0.002380 0.003386 -0.000062 -0.000042 0.387647 9 C -0.052682 0.000010 -0.055866 0.001085 -0.006393 -0.055832 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000218 11 C -0.055785 0.000219 -0.018437 0.000187 0.000461 0.093248 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010540 13 H -0.006390 0.000398 0.000460 -0.000011 -0.000005 -0.021023 14 C -0.055891 0.000216 0.093341 -0.010559 -0.021035 -0.018456 15 H -0.006402 0.000400 -0.021052 -0.000564 0.000962 0.000461 16 H 0.001087 -0.000016 -0.010573 -0.000293 -0.000565 0.000187 7 8 9 10 11 12 1 C -0.049757 -0.044482 -0.052682 0.000010 -0.055785 0.001084 2 H 0.002277 -0.002380 0.000010 0.000004 0.000219 -0.000016 3 C 0.000553 0.003386 -0.055866 0.000216 -0.018437 0.000187 4 H -0.000042 -0.000062 0.001085 -0.000016 0.000187 0.000000 5 H 0.001858 -0.000042 -0.006393 0.000398 0.000461 -0.000011 6 C 0.397078 0.387647 -0.055832 0.000218 0.093248 -0.010540 7 H 0.474437 -0.024071 -0.006390 0.000397 -0.021004 -0.000563 8 H -0.024071 0.471751 0.001084 -0.000016 -0.010547 -0.000292 9 C -0.006390 0.001084 5.303790 0.407697 0.438491 -0.044487 10 H 0.000397 -0.000016 0.407697 0.468714 -0.042368 -0.002379 11 C -0.021004 -0.010547 0.438491 -0.042368 5.373105 0.387642 12 H -0.000563 -0.000292 -0.044487 -0.002379 0.387642 0.471746 13 H 0.000959 -0.000564 -0.049720 0.002273 0.397087 -0.024073 14 C 0.000461 0.000187 0.438399 -0.042387 -0.112832 0.003385 15 H -0.000005 -0.000011 -0.049699 0.002273 0.000559 -0.000042 16 H -0.000011 0.000000 -0.044475 -0.002378 0.003385 -0.000062 13 14 15 16 1 C -0.006390 -0.055891 -0.006402 0.001087 2 H 0.000398 0.000216 0.000400 -0.000016 3 C 0.000460 0.093341 -0.021052 -0.010573 4 H -0.000011 -0.010559 -0.000564 -0.000293 5 H -0.000005 -0.021035 0.000962 -0.000565 6 C -0.021023 -0.018456 0.000461 0.000187 7 H 0.000959 0.000461 -0.000005 -0.000011 8 H -0.000564 0.000187 -0.000011 0.000000 9 C -0.049720 0.438399 -0.049699 -0.044475 10 H 0.002273 -0.042387 0.002273 -0.002378 11 C 0.397087 -0.112832 0.000559 0.003385 12 H -0.024073 0.003385 -0.000042 -0.000062 13 H 0.474362 0.000557 0.001853 -0.000042 14 C 0.000557 5.373359 0.397087 0.387638 15 H 0.001853 0.397087 0.474373 -0.024073 16 H -0.000042 0.387638 -0.024073 0.471739 Mulliken charges: 1 1 C -0.224925 2 H 0.207281 3 C -0.433510 4 H 0.218431 5 H 0.223852 6 C -0.433448 7 H 0.223824 8 H 0.218412 9 C -0.225010 10 H 0.207343 11 C -0.433411 12 H 0.218422 13 H 0.223877 14 C -0.433471 15 H 0.223881 16 H 0.218452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017644 3 C 0.008774 6 C 0.008789 9 C -0.017668 11 C 0.008888 14 C 0.008861 APT charges: 1 1 C -0.212584 2 H 0.027422 3 C 0.084336 4 H 0.018034 5 H -0.009757 6 C 0.084155 7 H -0.009751 8 H 0.018063 9 C -0.212532 10 H 0.027459 11 C 0.084312 12 H 0.018052 13 H -0.009702 14 C 0.084126 15 H -0.009701 16 H 0.018067 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185162 3 C 0.092613 6 C 0.092467 9 C -0.185072 11 C 0.092662 14 C 0.092492 Electronic spatial extent (au): = 569.8490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3755 YY= -35.6419 ZZ= -36.8776 XY= -0.0176 XZ= 2.0265 YZ= 0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3231 ZZ= 2.0874 XY= -0.0176 XZ= 2.0265 YZ= 0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= -0.0017 ZZZ= 0.0002 XYY= 0.0017 XXY= 0.0006 XXZ= -0.0039 XZZ= 0.0002 YZZ= 0.0010 YYZ= 0.0019 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5851 YYYY= -308.2297 ZZZZ= -86.4915 XXXY= -0.1206 XXXZ= 13.2386 YYYX= -0.0401 YYYZ= 0.0233 ZZZX= 2.6554 ZZZY= 0.0061 XXYY= -111.4713 XXZZ= -73.4570 YYZZ= -68.8264 XXYZ= 0.0100 YYXZ= 4.0289 ZZXY= -0.0038 N-N= 2.317667787381D+02 E-N=-1.001874541304D+03 KE= 2.312270856548D+02 Exact polarizability: 64.163 -0.017 70.933 5.810 0.012 49.759 Approx polarizability: 63.877 -0.015 69.182 7.404 0.014 45.873 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 --- -818.0018 -4.9911 -2.9373 0.0007 0.0009 0.0009 Low frequencies --- 1.3912 209.5206 396.1575 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0544488 2.5576399 0.4528504 Diagonal vibrational hyperpolarizability: -0.0465864 -0.0092756 -0.0015347 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 -- -818.0018 209.5205 396.1575 Red. masses -- 9.8836 2.2188 6.7653 Frc consts -- 3.8965 0.0574 0.6256 IR Inten -- 5.8799 1.5742 0.0000 Raman Activ -- 0.0001 0.0000 16.8660 Depolar (P) -- 0.4067 0.5724 0.3850 Depolar (U) -- 0.5782 0.7280 0.5559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 -0.20 0.04 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.24 0.01 -0.02 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 13 1 -0.20 0.04 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.15 0.02 0.01 16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.24 -0.01 0.02 4 5 6 A A A Frequencies -- 419.2645 421.9811 497.0305 Red. masses -- 4.3760 1.9982 1.8038 Frc consts -- 0.4532 0.2096 0.2625 IR Inten -- 0.0007 6.3555 0.0000 Raman Activ -- 17.2034 0.0016 3.8777 Depolar (P) -- 0.7500 0.7496 0.5421 Depolar (U) -- 0.8571 0.8569 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 -0.01 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 -0.19 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 5 1 -0.25 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 0.26 0.23 -0.05 0.18 -0.24 -0.09 0.02 0.36 0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 -0.01 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.04 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.26 -0.22 -0.05 0.18 0.24 -0.09 -0.03 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.1282 574.9004 876.2181 Red. masses -- 1.5774 2.6376 1.6027 Frc consts -- 0.2592 0.5136 0.7250 IR Inten -- 1.2926 0.0000 171.6628 Raman Activ -- 0.0000 36.2365 0.0228 Depolar (P) -- 0.7499 0.7495 0.7178 Depolar (U) -- 0.8571 0.8568 0.8357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.35 0.00 0.19 3 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 4 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.38 -0.03 0.12 5 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.15 -0.03 -0.03 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.15 0.04 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.38 0.03 0.12 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.14 0.00 -0.01 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.31 0.00 0.17 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.35 -0.03 0.11 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.13 -0.03 -0.03 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.13 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.34 0.03 0.10 10 11 12 A A A Frequencies -- 876.6762 905.3273 909.7265 Red. masses -- 1.3917 1.1816 1.1448 Frc consts -- 0.6302 0.5706 0.5582 IR Inten -- 0.4031 30.2309 0.0016 Raman Activ -- 9.7303 0.0001 0.7410 Depolar (P) -- 0.7220 0.5507 0.7500 Depolar (U) -- 0.8386 0.7103 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.40 0.00 -0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.00 -0.03 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 4 1 0.29 -0.02 -0.15 -0.42 -0.02 0.17 -0.21 0.11 0.25 5 1 -0.13 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.19 -0.07 6 6 0.00 0.03 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 -0.13 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 8 1 0.29 0.02 -0.15 0.42 -0.02 -0.17 0.20 0.11 -0.25 9 6 0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.43 0.00 0.17 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 12 1 -0.32 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 13 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.19 0.07 14 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 15 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 16 1 -0.32 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.2372 1087.1154 1097.1250 Red. masses -- 1.2974 1.9474 1.2734 Frc consts -- 0.7941 1.3560 0.9031 IR Inten -- 3.4652 0.0002 38.3359 Raman Activ -- 0.0000 36.5188 0.0001 Depolar (P) -- 0.3491 0.1282 0.2308 Depolar (U) -- 0.5175 0.2272 0.3750 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 5 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 6 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 7 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 8 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 0.25 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 0.23 0.29 -0.10 -0.03 0.09 0.01 0.24 0.08 -0.05 16 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.11 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.5163 1135.3314 1137.4661 Red. masses -- 1.0523 1.7027 1.0262 Frc consts -- 0.7605 1.2931 0.7823 IR Inten -- 0.0002 4.3061 2.7793 Raman Activ -- 3.5629 0.0000 0.0000 Depolar (P) -- 0.7500 0.4294 0.2629 Depolar (U) -- 0.8571 0.6008 0.4164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 4 1 0.26 0.16 0.10 0.31 0.27 0.10 0.24 0.12 0.06 5 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 7 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.36 -0.18 -0.08 8 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.26 -0.16 -0.10 0.31 0.27 0.09 0.24 0.12 0.05 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 16 1 0.26 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9712 1222.0749 1247.4747 Red. masses -- 1.2572 1.1710 1.2330 Frc consts -- 1.0053 1.0303 1.1305 IR Inten -- 0.0000 0.0000 0.0002 Raman Activ -- 21.0005 12.6557 7.7038 Depolar (P) -- 0.6654 0.0868 0.7500 Depolar (U) -- 0.7991 0.1597 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.07 -0.09 5 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 7 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 8 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.07 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.16 0.00 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.2763 1367.8761 1391.5481 Red. masses -- 1.3421 1.4595 1.8715 Frc consts -- 1.2700 1.6089 2.1351 IR Inten -- 6.2126 2.9421 0.0000 Raman Activ -- 0.0003 0.0001 23.8925 Depolar (P) -- 0.6822 0.3549 0.2111 Depolar (U) -- 0.8111 0.5239 0.3486 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 0.40 0.08 -0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.40 -0.08 -0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 8 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.40 -0.08 -0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 16 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9163 1414.4310 1575.2276 Red. masses -- 1.3657 1.9615 1.4004 Frc consts -- 1.6040 2.3120 2.0474 IR Inten -- 0.0003 1.1708 4.9051 Raman Activ -- 26.0953 0.0068 0.0000 Depolar (P) -- 0.7500 0.7292 0.6557 Depolar (U) -- 0.8571 0.8434 0.7921 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 4 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 -0.03 0.05 -0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 7 1 -0.08 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 12 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.07 -0.20 -0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9509 1677.6877 1679.4085 Red. masses -- 1.2440 1.4323 1.2231 Frc consts -- 1.8903 2.3752 2.0324 IR Inten -- 0.0000 0.1985 11.5275 Raman Activ -- 18.2905 0.0020 0.0089 Depolar (P) -- 0.7500 0.7444 0.7477 Depolar (U) -- 0.8571 0.8535 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 4 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.33 5 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.08 0.33 -0.05 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 7 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 8 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.33 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.31 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.32 -0.04 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.32 -0.04 16 1 0.07 -0.19 0.29 0.01 0.08 -0.28 0.07 -0.15 0.31 31 32 33 A A A Frequencies -- 1680.6549 1731.9548 3299.2022 Red. masses -- 1.2185 2.5168 1.0604 Frc consts -- 2.0278 4.4482 6.8007 IR Inten -- 0.0055 0.0000 18.8919 Raman Activ -- 18.7494 3.3106 0.3307 Depolar (P) -- 0.7470 0.7500 0.7433 Depolar (U) -- 0.8552 0.8571 0.8528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 0.26 3 6 0.01 0.06 0.03 0.02 0.12 0.03 0.01 -0.03 -0.01 4 1 -0.05 -0.15 -0.32 -0.03 -0.02 -0.22 -0.12 0.35 -0.18 5 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.05 0.01 0.28 6 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 7 1 0.07 0.31 0.04 -0.04 -0.32 -0.06 0.04 -0.01 0.23 8 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 -0.10 -0.29 -0.15 9 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 12 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.10 0.29 -0.15 13 1 -0.07 0.33 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.23 14 6 -0.01 0.06 -0.04 0.02 -0.12 0.03 0.01 0.03 -0.01 15 1 -0.08 -0.33 -0.05 0.04 0.32 0.06 0.05 -0.01 0.28 16 1 0.06 -0.15 0.34 -0.03 0.02 -0.22 -0.12 -0.35 -0.18 34 35 36 A A A Frequencies -- 3299.7043 3303.9966 3306.0697 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8397 6.8074 IR Inten -- 0.1278 0.0133 42.1371 Raman Activ -- 48.3836 148.5812 0.0428 Depolar (P) -- 0.7500 0.2701 0.3871 Depolar (U) -- 0.8571 0.4253 0.5582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 2 1 -0.01 0.00 -0.02 -0.14 0.00 -0.36 0.00 0.00 0.01 3 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 4 1 -0.10 0.29 -0.15 0.10 -0.30 0.15 0.11 -0.30 0.16 5 1 0.05 0.01 0.30 -0.04 -0.01 -0.24 -0.05 -0.01 -0.33 6 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 -0.06 0.01 -0.34 -0.04 0.01 -0.22 0.06 -0.02 0.34 8 1 0.12 0.35 0.18 0.10 0.29 0.15 -0.11 -0.31 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 10 1 -0.01 0.00 -0.02 0.14 0.00 0.36 0.00 0.00 -0.01 11 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 12 1 0.12 -0.34 0.18 -0.10 0.29 -0.15 0.11 -0.32 0.17 13 1 -0.06 -0.01 -0.34 0.04 0.01 0.22 -0.06 -0.02 -0.34 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.05 -0.01 0.30 0.04 -0.01 0.23 0.05 -0.01 0.33 16 1 -0.10 -0.29 -0.15 -0.10 -0.30 -0.15 -0.11 -0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8515 3319.4431 3372.5386 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0504 7.0345 7.4695 IR Inten -- 26.5893 0.0073 6.2366 Raman Activ -- 0.0802 320.3934 0.0187 Depolar (P) -- 0.1597 0.1410 0.6202 Depolar (U) -- 0.2755 0.2471 0.7656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.59 0.21 0.00 0.51 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 5 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 0.06 0.03 0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 -0.04 0.01 -0.22 -0.04 0.01 -0.26 -0.06 0.03 -0.36 8 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.23 0.00 0.57 -0.21 0.00 -0.53 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.28 0.14 13 1 -0.04 -0.01 -0.21 0.04 0.02 0.27 0.06 0.03 0.35 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.04 0.01 -0.21 0.04 -0.02 0.27 -0.06 0.03 -0.36 16 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1617 3378.5369 3383.0475 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4891 7.4997 IR Inten -- 0.0013 0.0103 43.2717 Raman Activ -- 124.5633 93.4268 0.0236 Depolar (P) -- 0.6442 0.7489 0.7500 Depolar (U) -- 0.7836 0.8564 0.8571 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 0.16 -0.01 0.00 -0.02 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 4 1 0.09 -0.26 0.12 -0.10 0.30 -0.15 -0.09 0.26 -0.13 5 1 0.05 0.03 0.31 -0.06 -0.03 -0.41 -0.06 -0.03 -0.36 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.06 -0.03 0.38 0.05 -0.02 0.33 -0.06 0.03 -0.37 8 1 0.10 0.31 0.15 0.08 0.25 0.12 -0.09 -0.27 -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 -0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.05 0.01 -0.02 0.04 12 1 -0.09 0.26 -0.13 0.10 -0.30 0.14 -0.09 0.27 -0.13 13 1 -0.05 -0.03 -0.32 0.06 0.03 0.40 -0.06 -0.03 -0.37 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.06 0.03 -0.37 -0.05 0.02 -0.35 -0.06 0.03 -0.36 16 1 -0.10 -0.30 -0.15 -0.09 -0.26 -0.12 -0.09 -0.27 -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 -- 393.13053 447.33525 730.11844 X 0.99990 -0.00117 0.01383 Y 0.00117 1.00000 0.00003 Z -0.01383 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19362 0.11863 Rotational constants (GHZ): 4.59069 4.03443 2.47185 1 imaginary frequencies ignored. Zero-point vibrational energy 400717.5 (Joules/Mol) 95.77377 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.45 569.98 603.23 607.14 715.12 (Kelvin) 759.86 827.15 1260.68 1261.34 1302.56 1308.89 1466.45 1564.11 1578.52 1593.47 1633.49 1636.56 1676.13 1758.29 1794.84 1823.33 1968.07 2002.12 2031.43 2035.05 2266.40 2310.60 2413.82 2416.29 2418.08 2491.89 4746.81 4747.53 4753.71 4756.69 4772.20 4775.93 4852.32 4860.42 4860.95 4867.44 Zero-point correction= 0.152625 (Hartree/Particle) Thermal correction to Energy= 0.157984 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124120 Sum of electronic and zero-point Energies= -231.466697 Sum of electronic and thermal Energies= -231.461338 Sum of electronic and thermal Enthalpies= -231.460394 Sum of electronic and thermal Free Energies= -231.495203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.847 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811116D-57 -57.090917 -131.456694 Total V=0 0.129319D+14 13.111661 30.190715 Vib (Bot) 0.216350D-69 -69.664842 -160.409227 Vib (Bot) 1 0.948138D+00 -0.023128 -0.053255 Vib (Bot) 2 0.451175D+00 -0.345655 -0.795901 Vib (Bot) 3 0.419039D+00 -0.377746 -0.869792 Vib (Bot) 4 0.415477D+00 -0.381454 -0.878329 Vib (Bot) 5 0.331541D+00 -0.479463 -1.104005 Vib (Bot) 6 0.303350D+00 -0.518056 -1.192868 Vib (Bot) 7 0.266411D+00 -0.574448 -1.322716 Vib (V=0) 0.344934D+01 0.537735 1.238181 Vib (V=0) 1 0.157190D+01 0.196424 0.452284 Vib (V=0) 2 0.117347D+01 0.069471 0.159963 Vib (V=0) 3 0.115238D+01 0.061594 0.141825 Vib (V=0) 4 0.115009D+01 0.060733 0.139843 Vib (V=0) 5 0.109993D+01 0.041366 0.095249 Vib (V=0) 6 0.108483D+01 0.035360 0.081419 Vib (V=0) 7 0.106655D+01 0.027980 0.064426 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128271D+06 5.108128 11.761899 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113048 -0.000075083 0.000052888 2 1 -0.000010282 0.000002417 -0.000021067 3 6 0.000027528 0.000073430 -0.000024761 4 1 -0.000023170 -0.000000812 0.000024774 5 1 -0.000029568 -0.000002596 -0.000010732 6 6 -0.000061968 0.000048275 -0.000091941 7 1 0.000025928 -0.000001775 0.000025996 8 1 0.000008697 0.000003105 0.000013360 9 6 0.000045553 -0.000009066 0.000034206 10 1 0.000007780 -0.000000194 -0.000004366 11 6 -0.000066715 0.000016163 -0.000004345 12 1 0.000008518 -0.000003549 -0.000003580 13 1 -0.000000643 -0.000017345 0.000009078 14 6 -0.000051662 -0.000011803 -0.000070110 15 1 0.000004780 -0.000011903 0.000043994 16 1 0.000002176 -0.000009262 0.000026604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113048 RMS 0.000037126 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068171 RMS 0.000023795 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 --- -0.14149 0.00724 0.01004 0.01422 0.01481 Eigenvalues --- 0.01751 0.02087 0.02849 0.03109 0.03255 Eigenvalues --- 0.04387 0.04518 0.06125 0.07036 0.07444 Eigenvalues --- 0.08256 0.09802 0.11778 0.12512 0.13619 Eigenvalues --- 0.14545 0.14916 0.16151 0.17887 0.20148 Eigenvalues --- 0.29760 0.30109 0.32301 0.34844 0.36275 Eigenvalues --- 0.36575 0.39049 0.39279 0.39413 0.39558 Eigenvalues --- 0.39846 0.39877 0.51237 0.53107 0.60336 Eigenvalues --- 0.79085 0.80552 Eigenvectors required to have negative eigenvalues: R8 R15 R2 D13 D33 1 0.28156 0.24327 0.24320 -0.21350 -0.21344 D30 D4 D29 D1 R3 1 0.20964 0.20955 -0.20070 -0.20060 -0.19975 Angle between quadratic step and forces= 66.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030723 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00001 0.00000 -0.00001 -0.00001 2.03306 R2 2.62531 0.00005 0.00000 0.00002 0.00002 2.62534 R3 2.62543 -0.00007 0.00000 -0.00009 -0.00009 2.62534 R4 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R5 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R6 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R7 2.03331 -0.00001 0.00000 0.00002 0.00002 2.03333 R8 3.81786 0.00004 0.00000 0.00020 0.00020 3.81806 R9 4.52011 0.00002 0.00000 0.00059 0.00059 4.52070 R10 4.52073 0.00002 0.00000 -0.00003 -0.00003 4.52070 R11 4.81073 -0.00002 0.00000 -0.00012 -0.00012 4.81061 R12 4.80995 0.00000 0.00000 0.00065 0.00065 4.81061 R13 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R14 2.62539 -0.00002 0.00000 -0.00006 -0.00006 2.62534 R15 2.62533 0.00005 0.00000 0.00001 0.00001 2.62534 R16 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R17 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R18 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R19 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 2.06282 0.00002 0.00000 0.00001 0.00001 2.06283 A2 2.06262 0.00004 0.00000 0.00021 0.00021 2.06283 A3 2.10320 -0.00006 0.00000 -0.00006 -0.00006 2.10314 A4 2.07691 0.00002 0.00000 0.00017 0.00017 2.07707 A5 2.07443 0.00003 0.00000 0.00032 0.00032 2.07474 A6 1.98663 -0.00003 0.00000 -0.00012 -0.00012 1.98651 A7 2.07442 0.00001 0.00000 0.00032 0.00032 2.07474 A8 2.07698 0.00000 0.00000 0.00009 0.00009 2.07708 A9 1.77786 0.00001 0.00000 -0.00023 -0.00023 1.77762 A10 1.57992 0.00001 0.00000 -0.00038 -0.00038 1.57954 A11 1.98664 -0.00001 0.00000 -0.00013 -0.00013 1.98651 A12 2.14108 -0.00001 0.00000 -0.00017 -0.00017 2.14092 A13 1.75544 -0.00001 0.00000 -0.00016 -0.00016 1.75528 A14 1.27450 0.00001 0.00000 0.00001 0.00001 1.27451 A15 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A16 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A17 2.10322 0.00003 0.00000 -0.00007 -0.00007 2.10314 A18 1.77760 0.00005 0.00000 0.00002 0.00002 1.77762 A19 1.75546 -0.00002 0.00000 -0.00018 -0.00018 1.75528 A20 1.57963 0.00005 0.00000 -0.00009 -0.00009 1.57954 A21 2.14066 -0.00001 0.00000 0.00025 0.00025 2.14092 A22 2.07699 0.00000 0.00000 0.00008 0.00008 2.07708 A23 2.07480 -0.00001 0.00000 -0.00005 -0.00005 2.07474 A24 1.98658 0.00000 0.00000 -0.00007 -0.00007 1.98651 A25 1.27484 0.00001 0.00000 -0.00033 -0.00033 1.27451 A26 2.07496 -0.00004 0.00000 -0.00021 -0.00021 2.07474 A27 2.07709 -0.00001 0.00000 -0.00002 -0.00002 2.07707 A28 1.98645 0.00002 0.00000 0.00006 0.00006 1.98651 D1 -0.31645 0.00003 0.00000 0.00089 0.00089 -0.31556 D2 -2.87129 0.00001 0.00000 0.00026 0.00026 -2.87103 D3 -3.10302 0.00002 0.00000 0.00034 0.00034 -3.10268 D4 0.62533 0.00000 0.00000 -0.00029 -0.00029 0.62503 D5 2.87094 0.00001 0.00000 0.00009 0.00009 2.87103 D6 0.31595 0.00000 0.00000 -0.00039 -0.00039 0.31556 D7 -1.59217 0.00001 0.00000 -0.00008 -0.00008 -1.59224 D8 -1.17084 0.00001 0.00000 -0.00024 -0.00024 -1.17108 D9 -0.62564 0.00002 0.00000 0.00061 0.00061 -0.62503 D10 3.10256 0.00001 0.00000 0.00013 0.00013 3.10268 D11 1.19444 0.00002 0.00000 0.00043 0.00043 1.19487 D12 1.61576 0.00002 0.00000 0.00027 0.00027 1.61604 D13 2.24461 0.00001 0.00000 -0.00015 -0.00015 2.24446 D14 -1.45467 0.00001 0.00000 0.00037 0.00037 -1.45430 D15 0.29934 -0.00001 0.00000 0.00025 0.00025 0.29960 D16 -0.95898 0.00001 0.00000 -0.00052 -0.00052 -0.95950 D17 -3.10399 0.00000 0.00000 -0.00055 -0.00055 -3.10454 D18 -3.10406 0.00001 0.00000 -0.00047 -0.00047 -3.10454 D19 1.03412 0.00000 0.00000 -0.00051 -0.00051 1.03362 D20 -1.59272 0.00001 0.00000 0.00048 0.00048 -1.59224 D21 -1.17151 0.00001 0.00000 0.00043 0.00043 -1.17108 D22 0.31525 0.00002 0.00000 0.00031 0.00031 0.31556 D23 2.87083 -0.00001 0.00000 0.00021 0.00021 2.87103 D24 1.19445 0.00003 0.00000 0.00043 0.00043 1.19487 D25 1.61566 0.00003 0.00000 0.00038 0.00038 1.61604 D26 3.10242 0.00004 0.00000 0.00026 0.00026 3.10268 D27 -0.62519 0.00002 0.00000 0.00016 0.00016 -0.62503 D28 -2.87112 0.00005 0.00000 0.00009 0.00009 -2.87103 D29 -0.31537 -0.00002 0.00000 -0.00020 -0.00020 -0.31556 D30 0.62487 0.00003 0.00000 0.00016 0.00016 0.62503 D31 -3.10255 -0.00003 0.00000 -0.00013 -0.00013 -3.10268 D32 0.29936 -0.00001 0.00000 0.00024 0.00024 0.29960 D33 2.24419 0.00005 0.00000 0.00027 0.00027 2.24446 D34 -1.45452 0.00002 0.00000 0.00022 0.00022 -1.45430 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001098 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-1.075802D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R7 R(6,8) 1.076 -DE/DX = 0.0 ! ! R8 R(6,11) 2.0203 -DE/DX = 0.0 ! ! R9 R(6,13) 2.3919 -DE/DX = 0.0 ! ! R10 R(7,11) 2.3923 -DE/DX = 0.0 ! ! R11 R(7,12) 2.5457 -DE/DX = 0.0 ! ! R12 R(8,13) 2.5453 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1909 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1793 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5043 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 118.9982 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.856 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8254 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8556 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0024 -DE/DX = 0.0 ! ! A9 A(1,6,11) 101.8636 -DE/DX = 0.0 ! ! A10 A(1,6,13) 90.5226 -DE/DX = 0.0 ! ! A11 A(7,6,8) 113.8261 -DE/DX = 0.0 ! ! A12 A(7,6,13) 122.6751 -DE/DX = 0.0 ! ! A13 A(8,6,11) 100.5795 -DE/DX = 0.0 ! ! A14 A(6,7,12) 73.0236 -DE/DX = 0.0 ! ! A15 A(10,9,11) 118.1926 -DE/DX = 0.0 ! ! A16 A(10,9,14) 118.187 -DE/DX = 0.0 ! ! A17 A(11,9,14) 120.5055 -DE/DX = 0.0 ! ! A18 A(6,11,9) 101.849 -DE/DX = 0.0001 ! ! A19 A(6,11,12) 100.5804 -DE/DX = 0.0 ! ! A20 A(7,11,9) 90.5061 -DE/DX = 0.0001 ! ! A21 A(7,11,13) 122.651 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0029 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8772 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8229 -DE/DX = 0.0 ! ! A25 A(8,13,11) 73.0429 -DE/DX = 0.0 ! ! A26 A(9,14,15) 118.8863 -DE/DX = 0.0 ! ! A27 A(9,14,16) 119.0087 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.8151 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.1315 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.513 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.79 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 35.8285 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 164.4928 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 18.1027 -DE/DX = 0.0 ! ! D7 D(2,1,6,11) -91.2244 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -67.0844 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -35.8464 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 177.7635 -DE/DX = 0.0 ! ! D11 D(3,1,6,11) 68.4364 -DE/DX = 0.0 ! ! D12 D(3,1,6,13) 92.5765 -DE/DX = 0.0 ! ! D13 D(1,6,7,12) 128.6068 -DE/DX = 0.0 ! ! D14 D(8,6,7,12) -83.3463 -DE/DX = 0.0 ! ! D15 D(13,6,7,12) 17.1511 -DE/DX = 0.0 ! ! D16 D(1,6,11,9) -54.9457 -DE/DX = 0.0 ! ! D17 D(1,6,11,12) -177.8453 -DE/DX = 0.0 ! ! D18 D(8,6,11,9) -177.8496 -DE/DX = 0.0 ! ! D19 D(8,6,11,12) 59.2508 -DE/DX = 0.0 ! ! D20 D(10,9,11,6) -91.2561 -DE/DX = 0.0 ! ! D21 D(10,9,11,7) -67.1225 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) 18.0627 -DE/DX = 0.0 ! ! D23 D(10,9,11,13) 164.4863 -DE/DX = 0.0 ! ! D24 D(14,9,11,6) 68.4368 -DE/DX = 0.0 ! ! D25 D(14,9,11,7) 92.5704 -DE/DX = 0.0 ! ! D26 D(14,9,11,12) 177.7556 -DE/DX = 0.0 ! ! D27 D(14,9,11,13) -35.8208 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -164.5033 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -18.0693 -DE/DX = 0.0 ! ! D30 D(11,9,14,15) 35.8027 -DE/DX = 0.0 ! ! D31 D(11,9,14,16) -177.7633 -DE/DX = 0.0 ! ! D32 D(7,11,13,8) 17.152 -DE/DX = 0.0 ! ! D33 D(9,11,13,8) 128.5828 -DE/DX = 0.0 ! ! D34 D(12,11,13,8) -83.3379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RHF|3-21G|C6H10|JL8013|13-Oct-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ch air_Ci_HFopt||0,1|C,0.3552174853,-0.1687157606,-1.3846653875|H,0.50323 88503,-1.1372546627,-1.8290586221|C,-0.9471462703,0.2870409655,-1.2228 98223|H,-1.7357223242,-0.1747470304,-1.7909204311|H,-1.1103672696,1.32 96161489,-1.0218828356|C,1.3905975158,0.3737355174,-0.6337070541|H,1.3 663234675,1.4215103267,-0.3979610036|H,2.3840311976,-0.022217885,-0.75 22343531|C,-0.3554159888,0.1686911166,1.3846926901|H,-0.5037813491,1.1 370307409,1.8294012547|C,0.9471123825,-0.2868710135,1.2233433481|H,1.7 355909832,0.1754711585,1.7910479376|H,1.1109538495,-1.3293317273,1.022 4117302|C,-1.3904739599,-0.3740304812,0.6335870247|H,-1.3661007072,-1. 4216352373,0.3971273344|H,-2.3840578626,0.0217078235,0.7517165902||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=9.255e-010|RMSF=3 .713e-005|ZeroPoint=0.1526252|Thermal=0.1579843|Dipole=-0.0001367,-0.0 000069,-0.0000083|DipoleDeriv=-0.0129446,-0.0084263,0.1488427,-0.09668 24,-0.0019241,0.3878478,0.1615041,0.0374748,-0.6228827,0.0353171,0.016 5982,-0.017895,0.0452572,-0.0795341,-0.1632587,-0.0221204,-0.0495217,0 .1264828,-0.03474,0.0596423,0.0817507,-0.0896964,0.0981615,-0.1173605, 0.0692886,0.0727797,0.1895855,-0.0085923,-0.0260621,-0.0902697,-0.0170 971,0.0313673,-0.0398731,-0.151514,-0.0166862,0.0313284,0.0320775,-0.0 037425,-0.0296113,0.0383106,-0.0910631,0.0222082,-0.0055299,-0.0421291 ,0.0297156,0.0755027,-0.0910535,-0.1354396,0.1304191,0.1006266,-0.0708 385,-0.1332226,0.0262029,0.0763368,0.0177748,0.0312506,0.0219709,-0.03 66128,-0.0925473,0.00534,0.0017396,-0.0328411,0.0455192,-0.104444,0.02 17564,0.0205551,0.0259497,0.0348297,-0.0240672,0.0798282,0.0048403,0.1 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 14:30:04 2015.