Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7244. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_frzn_opt.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/18=120,19=15,38=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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-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_frzn_opt ----------------- 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. The following ModRedundant input section has been read: B 3 14 F B 6 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3885 estimate D2E/DX2 ! ! R3 R(1,6) 1.3886 estimate D2E/DX2 ! ! R4 R(3,4) 1.0722 estimate D2E/DX2 ! ! R5 R(3,5) 1.074 estimate D2E/DX2 ! ! R6 R(3,14) 2.2 Frozen ! ! R7 R(6,7) 1.074 estimate D2E/DX2 ! ! R8 R(6,8) 1.0722 estimate D2E/DX2 ! ! R9 R(6,11) 2.2 Frozen ! ! R10 R(6,13) 2.1448 estimate D2E/DX2 ! ! R11 R(7,11) 2.1413 estimate D2E/DX2 ! ! R12 R(7,12) 2.297 estimate D2E/DX2 ! ! R13 R(8,13) 2.2503 estimate D2E/DX2 ! ! R14 R(9,10) 1.0756 estimate D2E/DX2 ! ! R15 R(9,11) 1.3885 estimate D2E/DX2 ! ! R16 R(9,14) 1.3886 estimate D2E/DX2 ! ! R17 R(11,12) 1.0722 estimate D2E/DX2 ! ! R18 R(11,13) 1.074 estimate D2E/DX2 ! ! R19 R(14,15) 1.074 estimate D2E/DX2 ! ! R20 R(14,16) 1.0722 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8465 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.8482 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.3053 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.42 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.122 estimate D2E/DX2 ! ! A6 A(4,3,5) 117.4581 estimate D2E/DX2 ! ! A7 A(1,6,7) 121.1209 estimate D2E/DX2 ! ! A8 A(1,6,8) 121.4215 estimate D2E/DX2 ! ! A9 A(1,6,11) 99.4085 estimate D2E/DX2 ! ! A10 A(1,6,13) 87.676 estimate D2E/DX2 ! ! A11 A(7,6,8) 117.4576 estimate D2E/DX2 ! ! A12 A(7,6,13) 101.0562 estimate D2E/DX2 ! ! A13 A(8,6,11) 97.3328 estimate D2E/DX2 ! ! A14 A(6,7,12) 94.5283 estimate D2E/DX2 ! ! A15 A(10,9,11) 117.8465 estimate D2E/DX2 ! ! A16 A(10,9,14) 117.8482 estimate D2E/DX2 ! ! A17 A(11,9,14) 124.3053 estimate D2E/DX2 ! ! A18 A(6,11,9) 96.5408 estimate D2E/DX2 ! ! A19 A(6,11,12) 100.1264 estimate D2E/DX2 ! ! A20 A(7,11,9) 84.7473 estimate D2E/DX2 ! ! A21 A(7,11,13) 101.267 estimate D2E/DX2 ! ! A22 A(9,11,12) 121.42 estimate D2E/DX2 ! ! A23 A(9,11,13) 121.122 estimate D2E/DX2 ! ! A24 A(12,11,13) 117.4581 estimate D2E/DX2 ! ! A25 A(8,13,11) 94.4424 estimate D2E/DX2 ! ! A26 A(9,14,15) 121.1209 estimate D2E/DX2 ! ! A27 A(9,14,16) 121.4215 estimate D2E/DX2 ! ! A28 A(15,14,16) 117.4576 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(2,1,6,11) -104.6453 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -78.4809 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D10 D(3,1,6,8) 180.0 estimate D2E/DX2 ! ! D11 D(3,1,6,11) 75.3547 estimate D2E/DX2 ! ! D12 D(3,1,6,13) 101.5191 estimate D2E/DX2 ! ! D13 D(1,6,7,12) 113.5013 estimate D2E/DX2 ! ! D14 D(8,6,7,12) -66.4987 estimate D2E/DX2 ! ! D15 D(13,6,7,12) 19.5041 estimate D2E/DX2 ! ! D16 D(1,6,11,9) -53.5565 estimate D2E/DX2 ! ! D17 D(1,6,11,12) -177.1643 estimate D2E/DX2 ! ! D18 D(8,6,11,9) -177.2066 estimate D2E/DX2 ! ! D19 D(8,6,11,12) 59.1857 estimate D2E/DX2 ! ! D20 D(10,9,11,6) -106.1064 estimate D2E/DX2 ! ! D21 D(10,9,11,7) -79.9977 estimate D2E/DX2 ! ! D22 D(10,9,11,12) 0.0 estimate D2E/DX2 ! ! D23 D(10,9,11,13) 180.0 estimate D2E/DX2 ! ! D24 D(14,9,11,6) 73.8936 estimate D2E/DX2 ! ! D25 D(14,9,11,7) 100.0023 estimate D2E/DX2 ! ! D26 D(14,9,11,12) 180.0 estimate D2E/DX2 ! ! D27 D(14,9,11,13) 0.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.0 estimate D2E/DX2 ! ! D30 D(11,9,14,15) 0.0 estimate D2E/DX2 ! ! D31 D(11,9,14,16) 180.0 estimate D2E/DX2 ! ! D32 D(7,11,13,8) 19.9724 estimate D2E/DX2 ! ! D33 D(9,11,13,8) 110.6164 estimate D2E/DX2 ! ! D34 D(12,11,13,8) -69.3836 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 92 maximum allowed number of steps= 100. 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 ********************************************************************** 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 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 Calling FoFJK, ICntrl= 2127 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 0.026774269 -0.029462928 2 1 -0.000335317 -0.001517023 0.001259189 3 6 0.011466108 -0.001370691 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 0.000868985 0.003113270 -0.004736045 9 6 -0.008403526 -0.026774269 0.029462928 10 1 0.000335317 0.001517023 -0.001259189 11 6 -0.011466108 0.001370691 -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 -0.000868985 -0.003113270 0.004736045 ------------------------------------------------------------------- Cartesian Forces: Max 0.029462928 RMS 0.014934967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030188166 RMS 0.011599498 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01490 0.02240 0.02240 0.02240 0.02240 Eigenvalues --- 0.02240 0.02240 0.02240 0.02872 0.03334 Eigenvalues --- 0.03460 0.04607 0.06618 0.08318 0.09906 Eigenvalues --- 0.10184 0.10476 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16334 0.21268 Eigenvalues --- 0.22000 0.31750 0.32579 0.33957 0.34748 Eigenvalues --- 0.36526 0.36526 0.36731 0.36732 0.36949 Eigenvalues --- 0.36950 0.47306 0.47571 0.47572 0.47573 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.33903595D-02 EMin= 1.48989213D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.22180257 RMS(Int)= 0.02617803 Iteration 2 RMS(Cart)= 0.03974428 RMS(Int)= 0.00871105 Iteration 3 RMS(Cart)= 0.00336603 RMS(Int)= 0.00863971 Iteration 4 RMS(Cart)= 0.00021757 RMS(Int)= 0.00863963 Iteration 5 RMS(Cart)= 0.00001916 RMS(Int)= 0.00863963 Iteration 6 RMS(Cart)= 0.00000166 RMS(Int)= 0.00863963 Iteration 7 RMS(Cart)= 0.00000014 RMS(Int)= 0.00863963 Iteration 1 RMS(Cart)= 0.00322402 RMS(Int)= 0.00204826 Iteration 2 RMS(Cart)= 0.00092152 RMS(Int)= 0.00226744 Iteration 3 RMS(Cart)= 0.00054844 RMS(Int)= 0.00256971 Iteration 4 RMS(Cart)= 0.00033253 RMS(Int)= 0.00279609 Iteration 5 RMS(Cart)= 0.00020147 RMS(Int)= 0.00294542 Iteration 6 RMS(Cart)= 0.00012206 RMS(Int)= 0.00303969 Iteration 7 RMS(Cart)= 0.00007396 RMS(Int)= 0.00309806 Iteration 8 RMS(Cart)= 0.00004481 RMS(Int)= 0.00313387 Iteration 9 RMS(Cart)= 0.00002716 RMS(Int)= 0.00315572 Iteration 10 RMS(Cart)= 0.00001646 RMS(Int)= 0.00316901 Iteration 11 RMS(Cart)= 0.00000997 RMS(Int)= 0.00317709 Iteration 12 RMS(Cart)= 0.00000604 RMS(Int)= 0.00318199 Iteration 13 RMS(Cart)= 0.00000366 RMS(Int)= 0.00318497 Iteration 14 RMS(Cart)= 0.00000222 RMS(Int)= 0.00318677 Iteration 15 RMS(Cart)= 0.00000134 RMS(Int)= 0.00318786 Iteration 16 RMS(Cart)= 0.00000081 RMS(Int)= 0.00318852 ClnCor: largest displacement from symmetrization is 1.06D+00 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 0.00111 0.00111 2.03377 R2 2.62397 -0.00977 0.00000 -0.01440 -0.01566 2.60831 R3 2.62399 -0.02497 0.00000 -0.03941 -0.03930 2.58469 R4 2.02622 -0.00017 0.00000 -0.00033 -0.00032 2.02591 R5 2.02952 -0.00625 0.00000 -0.01199 -0.01199 2.01753 R6 4.15740 0.02200 0.00000 0.00000 0.00000 4.15740 R7 2.02954 -0.01484 0.00000 -0.03116 -0.02568 2.00386 R8 2.02621 -0.00258 0.00000 0.00114 0.00510 2.03131 R9 4.15740 0.00234 0.00000 0.00000 -0.00001 4.15739 R10 4.05312 0.01680 0.00000 0.12140 0.11993 4.17305 R11 4.04645 0.01888 0.00000 0.12838 0.12651 4.17296 R12 4.34069 0.00201 0.00000 0.00714 0.01741 4.35811 R13 4.25251 0.00423 0.00000 0.02594 0.03712 4.28963 R14 2.03266 0.00058 0.00000 0.00111 0.00111 2.03377 R15 2.62397 -0.01688 0.00000 -0.02666 -0.02659 2.59738 R16 2.62399 -0.00583 0.00000 -0.00804 -0.00956 2.61443 R17 2.02622 -0.00039 0.00000 0.00386 0.00756 2.03378 R18 2.02952 -0.01363 0.00000 -0.02940 -0.02404 2.00548 R19 2.02954 -0.00678 0.00000 -0.01302 -0.01302 2.01652 R20 2.02621 -0.00025 0.00000 -0.00048 -0.00047 2.02574 A1 2.05681 0.01504 0.00000 0.04591 0.04459 2.10140 A2 2.05684 0.01515 0.00000 0.04631 0.04555 2.10239 A3 2.16954 -0.03019 0.00000 -0.09222 -0.09111 2.07843 A4 2.11918 -0.00151 0.00000 -0.00546 -0.01410 2.10508 A5 2.11398 0.00292 0.00000 0.01058 0.00194 2.11592 A6 2.05003 -0.00141 0.00000 -0.00511 -0.01401 2.03602 A7 2.11396 -0.00925 0.00000 -0.05686 -0.05787 2.05609 A8 2.11920 0.01191 0.00000 0.06272 0.06421 2.18341 A9 1.73501 -0.00032 0.00000 -0.02002 -0.04114 1.69386 A10 1.53024 0.00958 0.00000 0.05355 0.03375 1.56399 A11 2.05002 -0.00265 0.00000 -0.00587 -0.00682 2.04320 A12 1.76376 0.00498 0.00000 0.04863 0.04665 1.81041 A13 1.69878 -0.00496 0.00000 -0.01316 -0.00806 1.69071 A14 1.64983 -0.00411 0.00000 -0.02150 -0.02267 1.62716 A15 2.05681 0.01141 0.00000 0.03520 0.03440 2.09121 A16 2.05684 0.01152 0.00000 0.03559 0.03450 2.09134 A17 2.16954 -0.02292 0.00000 -0.07078 -0.06920 2.10033 A18 1.68495 0.00654 0.00000 0.00816 -0.01306 1.67190 A19 1.74754 -0.00865 0.00000 -0.02909 -0.02403 1.72350 A20 1.47912 0.01544 0.00000 0.08023 0.05945 1.53857 A21 1.76744 0.00344 0.00000 0.04432 0.04242 1.80987 A22 2.11918 0.01085 0.00000 0.05880 0.06070 2.17987 A23 2.11398 -0.00582 0.00000 -0.04769 -0.04958 2.06440 A24 2.05003 -0.00503 0.00000 -0.01111 -0.01200 2.03803 A25 1.64833 -0.00281 0.00000 -0.01767 -0.01893 1.62940 A26 2.11396 0.00308 0.00000 0.01116 0.00087 2.11483 A27 2.11920 -0.00163 0.00000 -0.00593 -0.01622 2.10299 A28 2.05002 -0.00144 0.00000 -0.00523 -0.01590 2.03412 D1 0.00000 -0.00433 0.00000 -0.04386 -0.04826 -0.04826 D2 3.14159 0.02441 0.00000 0.20992 0.20369 -2.93790 D3 3.14159 -0.00149 0.00000 -0.00747 -0.00123 3.14036 D4 0.00000 0.02725 0.00000 0.24631 0.25072 0.25072 D5 3.14159 -0.00190 0.00000 -0.00317 0.00761 -3.13398 D6 0.00000 0.00705 0.00000 0.05458 0.04227 0.04227 D7 -1.82641 0.00937 0.00000 0.06336 0.06142 -1.76499 D8 -1.36975 0.00900 0.00000 0.08168 0.07448 -1.29527 D9 0.00000 -0.00474 0.00000 -0.03956 -0.03944 -0.03944 D10 3.14159 0.00421 0.00000 0.01819 -0.00478 3.13681 D11 1.31519 0.00653 0.00000 0.02697 0.01436 1.32955 D12 1.77184 0.00616 0.00000 0.04529 0.02743 1.79927 D13 1.98097 0.00692 0.00000 0.00913 -0.02218 1.95879 D14 -1.16062 -0.00169 0.00000 -0.04640 -0.05402 -1.21464 D15 0.34041 -0.00538 0.00000 -0.07126 -0.07362 0.26679 D16 -0.93474 0.02686 0.00000 0.20700 0.19931 -0.73542 D17 -3.09210 0.01581 0.00000 0.15048 0.14559 -2.94651 D18 -3.09284 0.01588 0.00000 0.15034 0.14501 -2.94783 D19 1.03299 0.00483 0.00000 0.09382 0.09128 1.12427 D20 -1.85191 0.01077 0.00000 0.07056 0.06760 -1.78431 D21 -1.39622 0.00946 0.00000 0.08732 0.07975 -1.31647 D22 0.00000 0.00789 0.00000 0.05824 0.04659 0.04659 D23 3.14159 -0.00370 0.00000 -0.01172 -0.00011 3.14148 D24 1.28969 0.01023 0.00000 0.05451 0.04101 1.33069 D25 1.74537 0.00893 0.00000 0.07127 0.05315 1.79852 D26 3.14159 0.00736 0.00000 0.04220 0.02000 -3.12160 D27 0.00000 -0.00424 0.00000 -0.02776 -0.02670 -0.02670 D28 3.14159 0.02620 0.00000 0.22578 0.21931 -2.92228 D29 0.00000 -0.00522 0.00000 -0.05176 -0.05584 -0.05584 D30 0.00000 0.02674 0.00000 0.24182 0.24591 0.24591 D31 -3.14159 -0.00468 0.00000 -0.03571 -0.02925 3.11235 D32 0.34858 -0.00677 0.00000 -0.07580 -0.07786 0.27072 D33 1.93062 0.01243 0.00000 0.03640 0.00451 1.93513 D34 -1.21097 0.00128 0.00000 -0.03088 -0.03839 -1.24936 Item Value Threshold Converged? Maximum Force 0.030939 0.000450 NO RMS Force 0.011462 0.000300 NO Maximum Displacement 0.736969 0.001800 NO RMS Displacement 0.243284 0.001200 NO Predicted change in Energy=-5.015122D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267411 -0.232936 -1.308136 2 1 0 0.261103 -1.204670 -1.770689 3 6 0 -0.895900 0.504113 -1.215493 4 1 0 -1.809286 0.138330 -1.641224 5 1 0 -0.878139 1.533168 -0.931646 6 6 0 1.415317 0.264213 -0.755040 7 1 0 1.372191 1.223003 -0.304145 8 1 0 2.370737 -0.228225 -0.766827 9 6 0 -0.394800 0.222809 1.260226 10 1 0 -0.688302 1.179991 1.655097 11 6 0 0.917714 -0.176929 1.342046 12 1 0 1.703518 0.383531 1.818145 13 1 0 1.180142 -1.125462 0.944964 14 6 0 -1.334353 -0.585129 0.644967 15 1 0 -1.123850 -1.607740 0.424408 16 1 0 -2.363504 -0.288069 0.603348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076227 0.000000 3 C 1.380259 2.137017 0.000000 4 H 2.135757 2.471219 1.072063 0.000000 5 H 2.138493 3.081821 1.067632 1.821018 0.000000 6 C 1.367757 2.126351 2.368816 3.346526 2.627047 7 H 2.085256 3.046123 2.547860 3.617471 2.356681 8 H 2.171869 2.532141 3.377652 4.286202 3.699306 9 C 2.691228 3.413847 2.541538 3.228981 2.599030 10 H 3.419137 4.280653 2.956382 3.634198 2.617635 11 C 2.729376 3.343129 3.208429 4.054111 3.364401 12 H 3.495149 4.181229 3.996807 4.936310 3.943091 13 H 2.589622 2.868045 3.410724 4.149967 3.850520 14 C 2.550353 2.960525 2.200001 2.444510 2.679743 15 H 2.612930 2.626598 2.683498 2.790237 3.429950 16 H 3.252464 3.655787 2.467711 2.350974 2.807030 6 7 8 9 10 6 C 0.000000 7 H 1.060398 0.000000 8 H 1.074924 1.821327 0.000000 9 C 2.709157 2.563182 3.458406 0.000000 10 H 3.327555 2.843609 4.148073 1.076227 0.000000 11 C 2.199996 2.208235 2.561495 1.374473 2.125681 12 H 2.592022 2.306210 2.738889 2.177164 2.526210 13 H 2.208284 2.666917 2.269974 2.097062 3.051309 14 C 3.200326 3.390507 3.980984 1.383498 2.133868 15 H 3.367889 3.843712 3.941351 2.140331 3.078269 16 H 4.053359 4.130654 4.928895 2.137354 2.463266 11 12 13 14 15 11 C 0.000000 12 H 1.076231 0.000000 13 H 1.061253 1.820283 0.000000 14 C 2.392561 3.397544 2.589333 0.000000 15 H 2.656551 3.728495 2.410799 1.067095 0.000000 16 H 3.365178 4.297377 3.657234 1.071975 1.819421 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 1.302926 0.013046 -0.362653 2 1 0 1.656615 0.153536 -1.369346 3 6 0 1.052191 1.101724 0.447919 4 1 0 1.247976 2.097100 0.101198 5 1 0 0.880645 0.984380 1.495125 6 6 0 1.042970 -1.243124 0.111921 7 1 0 0.689459 -1.332357 1.107668 8 1 0 1.197366 -2.155021 -0.435862 9 6 0 -1.288265 0.115099 0.357083 10 1 0 -1.637514 0.282265 1.361247 11 6 0 -1.144385 -1.168960 -0.111603 12 1 0 -1.395623 -2.057805 0.440762 13 1 0 -0.798356 -1.305637 -1.105505 14 6 0 -0.956629 1.192884 -0.444456 15 1 0 -0.800381 1.073766 -1.493307 16 1 0 -1.093030 2.195764 -0.091248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5934015 3.9840657 2.5489180 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 232.6306835983 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= 9.08D-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_frzn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.551948 -0.543345 0.419365 0.473563 Ang=-113.00 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=4724645. 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) = -231.573958662 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0009 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 0.027741168 0.020490865 -0.045718067 2 1 -0.002135675 0.000979386 0.002631465 3 6 -0.015377384 -0.042800347 0.011034316 4 1 0.001564246 0.004669920 -0.009874828 5 1 -0.000427402 0.001347939 0.003339142 6 6 -0.006156986 -0.006718544 0.011938080 7 1 0.010881357 0.016259763 -0.016829134 8 1 -0.002985572 0.000975638 -0.005735527 9 6 0.006008853 -0.022119003 0.056761518 10 1 -0.000481335 -0.000528701 -0.003332759 11 6 -0.007988156 0.006473106 -0.015596210 12 1 -0.005965089 -0.000561612 0.001646321 13 1 0.001185176 -0.015331562 0.019982878 14 6 -0.005121735 0.042302332 -0.014808984 15 1 0.001692278 -0.001723444 -0.003818792 16 1 -0.002433743 -0.003715734 0.008380579 ------------------------------------------------------------------- Cartesian Forces: Max 0.056761518 RMS 0.016757437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.060114407 RMS 0.016688932 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.21D-03 DEPred=-5.02D-02 R= 1.84D-01 Trust test= 1.84D-01 RLast= 6.64D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01485 0.02236 0.02240 0.02240 0.02242 Eigenvalues --- 0.02280 0.02457 0.02871 0.03126 0.03336 Eigenvalues --- 0.04366 0.04765 0.06264 0.09844 0.10062 Eigenvalues --- 0.10360 0.14854 0.15968 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.16301 0.21985 Eigenvalues --- 0.31480 0.32187 0.34333 0.34584 0.36510 Eigenvalues --- 0.36526 0.36572 0.36731 0.36947 0.36950 Eigenvalues --- 0.44645 0.46069 0.47571 0.47572 0.54546 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.97084021D-02 EMin= 1.48522213D-02 Quartic linear search produced a step of -0.40081. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.983 Iteration 1 RMS(Cart)= 0.19013233 RMS(Int)= 0.01446477 Iteration 2 RMS(Cart)= 0.01856518 RMS(Int)= 0.00336635 Iteration 3 RMS(Cart)= 0.00049223 RMS(Int)= 0.00336267 Iteration 4 RMS(Cart)= 0.00001180 RMS(Int)= 0.00336267 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00336267 Iteration 1 RMS(Cart)= 0.00112092 RMS(Int)= 0.00047598 Iteration 2 RMS(Cart)= 0.00021212 RMS(Int)= 0.00052424 Iteration 3 RMS(Cart)= 0.00011680 RMS(Int)= 0.00059119 Iteration 4 RMS(Cart)= 0.00007118 RMS(Int)= 0.00064227 Iteration 5 RMS(Cart)= 0.00004366 RMS(Int)= 0.00067654 Iteration 6 RMS(Cart)= 0.00002679 RMS(Int)= 0.00069850 Iteration 7 RMS(Cart)= 0.00001645 RMS(Int)= 0.00071229 Iteration 8 RMS(Cart)= 0.00001009 RMS(Int)= 0.00072087 Iteration 9 RMS(Cart)= 0.00000620 RMS(Int)= 0.00072617 Iteration 10 RMS(Cart)= 0.00000380 RMS(Int)= 0.00072945 Iteration 11 RMS(Cart)= 0.00000233 RMS(Int)= 0.00073146 Iteration 12 RMS(Cart)= 0.00000143 RMS(Int)= 0.00073270 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00073346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03377 -0.00200 -0.00045 -0.00129 -0.00174 2.03204 R2 2.60831 -0.00776 0.00628 -0.02236 -0.01466 2.59365 R3 2.58469 0.01169 0.01575 -0.02703 -0.01253 2.57216 R4 2.02591 0.00100 0.00013 0.00086 0.00099 2.02689 R5 2.01753 0.00218 0.00481 -0.00925 -0.00444 2.01309 R6 4.15740 0.01061 0.00000 0.00000 0.00000 4.15740 R7 2.00386 0.01402 0.01029 -0.01564 -0.00467 1.99920 R8 2.03131 -0.00798 -0.00205 -0.00502 -0.00609 2.02522 R9 4.15739 0.01732 0.00000 0.00000 0.00000 4.15739 R10 4.17305 0.00418 -0.04807 0.10459 0.05431 4.22736 R11 4.17296 0.00471 -0.05071 0.11368 0.06092 4.23388 R12 4.35811 0.00463 -0.00698 0.07890 0.07547 4.43358 R13 4.28963 0.00556 -0.01488 0.10499 0.09275 4.38237 R14 2.03377 -0.00156 -0.00045 -0.00077 -0.00121 2.03256 R15 2.59738 0.00193 0.01066 -0.02388 -0.01459 2.58279 R16 2.61443 -0.01350 0.00383 -0.02181 -0.01685 2.59758 R17 2.03378 -0.00847 -0.00303 -0.00346 -0.00588 2.02790 R18 2.00548 0.01340 0.00964 -0.01506 -0.00428 2.00120 R19 2.01652 0.00277 0.00522 -0.00956 -0.00434 2.01218 R20 2.02574 0.00098 0.00019 0.00069 0.00088 2.02662 A1 2.10140 -0.02891 -0.01787 -0.01286 -0.03044 2.07096 A2 2.10239 -0.02439 -0.01826 -0.00115 -0.01869 2.08370 A3 2.07843 0.05292 0.03652 0.00896 0.03993 2.11836 A4 2.10508 -0.00061 0.00565 -0.02892 -0.02727 2.07780 A5 2.11592 -0.00021 -0.00078 -0.01161 -0.01638 2.09953 A6 2.03602 -0.00064 0.00562 -0.02930 -0.02815 2.00787 A7 2.05609 0.02992 0.02320 0.05786 0.07729 2.13337 A8 2.18341 -0.03507 -0.02573 -0.05592 -0.07895 2.10446 A9 1.69386 0.02120 0.01649 0.04719 0.05277 1.74663 A10 1.56399 0.00271 -0.01353 0.01809 -0.00252 1.56147 A11 2.04320 0.00482 0.00273 -0.00498 -0.00391 2.03929 A12 1.81041 -0.00434 -0.01870 0.05122 0.03174 1.84215 A13 1.69071 0.00208 0.00323 -0.00386 0.00317 1.69389 A14 1.62716 0.00211 0.00909 -0.05908 -0.04739 1.57977 A15 2.09121 -0.02177 -0.01379 -0.00680 -0.01970 2.07151 A16 2.09134 -0.02546 -0.01383 -0.01552 -0.02880 2.06254 A17 2.10033 0.04699 0.02774 0.01988 0.04222 2.14255 A18 1.67190 0.02135 0.00523 0.07639 0.07020 1.74210 A19 1.72350 0.00190 0.00963 -0.02253 -0.00891 1.71459 A20 1.53857 0.00327 -0.02383 0.04555 0.01449 1.55306 A21 1.80987 -0.00441 -0.01700 0.04577 0.02771 1.83758 A22 2.17987 -0.03522 -0.02433 -0.06048 -0.08176 2.09811 A23 2.06440 0.02908 0.01987 0.06379 0.07942 2.14382 A24 2.03803 0.00573 0.00481 -0.00763 -0.00423 2.03380 A25 1.62940 0.00218 0.00759 -0.05517 -0.04476 1.58465 A26 2.11483 0.00011 -0.00035 -0.01335 -0.01714 2.09769 A27 2.10299 -0.00112 0.00650 -0.03373 -0.03069 2.07229 A28 2.03412 -0.00018 0.00637 -0.03164 -0.02918 2.00494 D1 -0.04826 -0.01451 0.01934 -0.15851 -0.13954 -0.18780 D2 -2.93790 -0.00756 -0.08164 0.17596 0.09221 -2.84569 D3 3.14036 -0.00452 0.00049 -0.03548 -0.03288 3.10748 D4 0.25072 0.00244 -0.10049 0.29898 0.19887 0.44959 D5 -3.13398 -0.00857 -0.00305 -0.05011 -0.05155 3.09765 D6 0.04227 0.00283 -0.01694 0.05771 0.03560 0.07788 D7 -1.76499 -0.00534 -0.02462 0.04363 0.01958 -1.74541 D8 -1.29527 -0.00791 -0.02985 0.02605 -0.00322 -1.29848 D9 -0.03944 -0.01869 0.01581 -0.17353 -0.15928 -0.19872 D10 3.13681 -0.00730 0.00192 -0.06571 -0.07212 3.06468 D11 1.32955 -0.01547 -0.00576 -0.07979 -0.08815 1.24139 D12 1.79927 -0.01803 -0.01099 -0.09737 -0.11095 1.68832 D13 1.95879 0.01267 0.00889 0.06794 0.07078 2.02957 D14 -1.21464 0.00134 0.02165 -0.03229 -0.01490 -1.22954 D15 0.26679 0.00264 0.02951 0.00003 0.02726 0.29405 D16 -0.73542 -0.06011 -0.07989 -0.10794 -0.18694 -0.92237 D17 -2.94651 -0.02965 -0.05835 -0.06003 -0.11835 -3.06487 D18 -2.94783 -0.02942 -0.05812 -0.06050 -0.11884 -3.06667 D19 1.12427 0.00104 -0.03659 -0.01259 -0.05025 1.07402 D20 -1.78431 -0.00530 -0.02710 0.05093 0.02527 -1.75903 D21 -1.31647 -0.00790 -0.03196 0.03200 0.00151 -1.31497 D22 0.04659 0.00283 -0.01868 0.06232 0.03755 0.08414 D23 3.14148 -0.00777 0.00004 -0.05195 -0.05123 3.09026 D24 1.33069 -0.01628 -0.01644 -0.05548 -0.07356 1.25713 D25 1.79852 -0.01888 -0.02130 -0.07441 -0.09732 1.70120 D26 -3.12160 -0.00815 -0.00802 -0.04409 -0.06128 3.10031 D27 -0.02670 -0.01875 0.01070 -0.15836 -0.15006 -0.17676 D28 -2.92228 -0.00856 -0.08790 0.18509 0.09510 -2.82718 D29 -0.05584 -0.01367 0.02238 -0.15922 -0.13734 -0.19318 D30 0.24591 0.00237 -0.09856 0.29138 0.19332 0.43923 D31 3.11235 -0.00274 0.01172 -0.05293 -0.03912 3.07323 D32 0.27072 0.00287 0.03121 -0.00270 0.02616 0.29688 D33 1.93513 0.01282 -0.00181 0.09537 0.08764 2.02277 D34 -1.24936 0.00191 0.01539 -0.01124 -0.00029 -1.24965 Item Value Threshold Converged? Maximum Force 0.059751 0.000450 NO RMS Force 0.016596 0.000300 NO Maximum Displacement 0.519537 0.001800 NO RMS Displacement 0.192817 0.001200 NO Predicted change in Energy=-3.805607D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364386 -0.197843 -1.414246 2 1 0 0.504719 -1.129403 -1.932694 3 6 0 -0.906494 0.308228 -1.302376 4 1 0 -1.696525 -0.136597 -1.875455 5 1 0 -1.056933 1.330905 -1.044832 6 6 0 1.409174 0.354892 -0.739290 7 1 0 1.332466 1.288073 -0.246843 8 1 0 2.382336 -0.092126 -0.780214 9 6 0 -0.371309 0.195258 1.390851 10 1 0 -0.557494 1.120658 1.906462 11 6 0 0.913151 -0.265200 1.312399 12 1 0 1.703575 0.249660 1.823998 13 1 0 1.165237 -1.189298 0.860789 14 6 0 -1.415351 -0.394909 0.719174 15 1 0 -1.363365 -1.422662 0.445644 16 1 0 -2.407573 -0.019637 0.876634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075307 0.000000 3 C 1.372501 2.110831 0.000000 4 H 2.112774 2.415454 1.072585 0.000000 5 H 2.119830 3.046337 1.065283 1.803489 0.000000 6 C 1.361127 2.108408 2.383603 3.343322 2.669765 7 H 2.123195 3.061282 2.662177 3.722479 2.519494 8 H 2.117852 2.435076 3.354003 4.223581 3.731435 9 C 2.926490 3.683491 2.748210 3.540492 2.773504 10 H 3.689906 4.574952 3.328436 4.144994 3.000630 11 C 2.782135 3.382941 3.236816 4.121815 3.461982 12 H 3.532692 4.177535 4.073095 5.039427 4.125492 13 H 2.607706 2.871135 3.348721 4.096936 3.862752 14 C 2.785279 3.355377 2.200001 2.622572 2.493715 15 H 2.818598 3.038459 2.502057 2.674409 3.146037 16 H 3.600506 4.195873 2.666237 2.844866 2.709284 6 7 8 9 10 6 C 0.000000 7 H 1.057930 0.000000 8 H 1.071701 1.814294 0.000000 9 C 2.780846 2.603677 3.518334 0.000000 10 H 3.384403 2.869965 4.163132 1.075586 0.000000 11 C 2.199995 2.240473 2.562711 1.366754 2.106255 12 H 2.582284 2.346147 2.712831 2.120311 2.424432 13 H 2.237024 2.718857 2.319053 2.135166 3.065474 14 C 3.266078 3.363944 4.094175 1.374581 2.107728 15 H 3.500106 3.885245 4.159727 2.120202 3.041693 16 H 4.161615 4.118276 5.068888 2.111154 2.404914 11 12 13 14 15 11 C 0.000000 12 H 1.073119 0.000000 13 H 1.058988 1.813334 0.000000 14 C 2.406380 3.371024 2.703801 0.000000 15 H 2.696944 3.755348 2.573058 1.064799 0.000000 16 H 3.358185 4.227477 3.759432 1.072440 1.801278 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 1.441517 0.070875 -0.281536 2 1 0 1.922209 0.120819 -1.242123 3 6 0 0.995614 1.235009 0.292677 4 1 0 1.287160 2.173104 -0.137923 5 1 0 0.766570 1.267928 1.332524 6 6 0 1.133047 -1.144221 0.248609 7 1 0 0.695760 -1.247409 1.206392 8 1 0 1.428237 -2.046675 -0.248364 9 6 0 -1.427889 -0.060788 0.278393 10 1 0 -1.919551 -0.065874 1.235016 11 6 0 -1.007255 -1.249262 -0.249443 12 1 0 -1.235818 -2.172165 0.248143 13 1 0 -0.557503 -1.325927 -1.205112 14 6 0 -1.124552 1.153932 -0.288981 15 1 0 -0.909131 1.219947 -1.329670 16 1 0 -1.540829 2.042978 0.142805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6640697 3.7013313 2.3543146 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 229.5693016892 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_frzn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998847 -0.000702 0.017563 -0.044676 Ang= -5.50 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=4724436. 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) = -231.602282350 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0010 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 0.014347070 0.003923840 -0.011192830 2 1 0.000581435 -0.001052456 0.002085702 3 6 -0.026015427 -0.007311469 0.018285477 4 1 -0.002530041 0.000490776 -0.000059067 5 1 -0.000051134 0.005384072 -0.000734428 6 6 0.003502077 -0.007928041 0.008764887 7 1 0.003902582 0.016340935 -0.013419077 8 1 0.002961007 0.003294683 -0.002682813 9 6 0.011213290 -0.006330630 0.021123781 10 1 0.001433921 0.001537607 -0.001810758 11 6 0.000806745 0.009152656 -0.006225761 12 1 0.000815137 -0.002507936 0.002183271 13 1 -0.003235563 -0.015806250 0.014135013 14 6 -0.006028128 0.005658431 -0.026902892 15 1 0.000427498 -0.005808024 -0.000161926 16 1 -0.002130469 0.000961805 -0.003388582 ------------------------------------------------------------------- Cartesian Forces: Max 0.026902892 RMS 0.009300471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024420568 RMS 0.004952952 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.83D-02 DEPred=-3.81D-02 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 6.22D-01 DXNew= 5.0454D-01 1.8667D+00 Trust test= 7.44D-01 RLast= 6.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01838 0.02234 0.02240 0.02246 0.02265 Eigenvalues --- 0.02734 0.02834 0.03018 0.03379 0.03500 Eigenvalues --- 0.04600 0.04726 0.06258 0.09935 0.10074 Eigenvalues --- 0.10741 0.15545 0.15712 0.15889 0.15956 Eigenvalues --- 0.15987 0.16000 0.16000 0.16170 0.21967 Eigenvalues --- 0.31504 0.32639 0.34228 0.34344 0.36444 Eigenvalues --- 0.36526 0.36540 0.36731 0.36935 0.36950 Eigenvalues --- 0.39314 0.45861 0.47510 0.47571 0.57469 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.14462080D-02 EMin= 1.83785472D-02 Quartic linear search produced a step of 0.03040. Iteration 1 RMS(Cart)= 0.04956242 RMS(Int)= 0.00183918 Iteration 2 RMS(Cart)= 0.00188919 RMS(Int)= 0.00082796 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00082796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082796 Iteration 1 RMS(Cart)= 0.00011700 RMS(Int)= 0.00011257 Iteration 2 RMS(Cart)= 0.00004895 RMS(Int)= 0.00012511 Iteration 3 RMS(Cart)= 0.00002938 RMS(Int)= 0.00014286 Iteration 4 RMS(Cart)= 0.00001796 RMS(Int)= 0.00015627 Iteration 5 RMS(Cart)= 0.00001100 RMS(Int)= 0.00016520 Iteration 6 RMS(Cart)= 0.00000674 RMS(Int)= 0.00017089 Iteration 7 RMS(Cart)= 0.00000412 RMS(Int)= 0.00017445 Iteration 8 RMS(Cart)= 0.00000253 RMS(Int)= 0.00017665 Iteration 9 RMS(Cart)= 0.00000155 RMS(Int)= 0.00017801 Iteration 10 RMS(Cart)= 0.00000095 RMS(Int)= 0.00017885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03204 -0.00002 -0.00005 -0.00048 -0.00054 2.03150 R2 2.59365 0.02442 -0.00045 0.04809 0.04776 2.64141 R3 2.57216 0.00831 -0.00038 0.01857 0.01801 2.59017 R4 2.02689 0.00169 0.00003 0.00471 0.00474 2.03164 R5 2.01309 0.00500 -0.00013 0.01347 0.01334 2.02643 R6 4.15740 -0.01726 0.00000 0.00000 0.00000 4.15740 R7 1.99920 0.00343 -0.00014 0.00863 0.00923 2.00843 R8 2.02522 0.00131 -0.00019 0.00415 0.00382 2.02904 R9 4.15739 -0.00081 0.00000 0.00000 0.00000 4.15739 R10 4.22736 0.00801 0.00165 0.13392 0.13545 4.36282 R11 4.23388 0.00788 0.00185 0.14071 0.14221 4.37609 R12 4.43358 0.00398 0.00229 0.09712 0.10031 4.53389 R13 4.38237 0.00408 0.00282 0.09617 0.10037 4.48275 R14 2.03256 0.00021 -0.00004 0.00022 0.00019 2.03275 R15 2.58279 -0.00380 -0.00044 -0.00787 -0.00845 2.57434 R16 2.59758 0.01806 -0.00051 0.03416 0.03384 2.63142 R17 2.02790 -0.00002 -0.00018 0.00127 0.00089 2.02879 R18 2.00120 0.00229 -0.00013 0.00549 0.00572 2.00691 R19 2.01218 0.00567 -0.00013 0.01537 0.01523 2.02741 R20 2.02662 0.00181 0.00003 0.00502 0.00505 2.03167 A1 2.07096 -0.00162 -0.00093 -0.01853 -0.01960 2.05137 A2 2.08370 -0.00405 -0.00057 -0.03147 -0.03207 2.05163 A3 2.11836 0.00547 0.00121 0.04423 0.04461 2.16297 A4 2.07780 0.00295 -0.00083 0.01481 0.01365 2.09146 A5 2.09953 -0.00226 -0.00050 -0.01545 -0.01628 2.08325 A6 2.00787 -0.00110 -0.00086 -0.00916 -0.01039 1.99748 A7 2.13337 -0.00081 0.00235 0.01024 0.00992 2.14330 A8 2.10446 0.00295 -0.00240 -0.00781 -0.01101 2.09346 A9 1.74663 0.00038 0.00160 0.02773 0.02776 1.77438 A10 1.56147 0.00174 -0.00008 0.04618 0.04503 1.60650 A11 2.03929 -0.00253 -0.00012 -0.01414 -0.01655 2.02274 A12 1.84215 0.00381 0.00096 0.05971 0.05899 1.90114 A13 1.69389 -0.00163 0.00010 -0.00054 -0.00028 1.69360 A14 1.57977 -0.00370 -0.00144 -0.04873 -0.05004 1.52973 A15 2.07151 0.00122 -0.00060 -0.00988 -0.01231 2.05920 A16 2.06254 0.00356 -0.00088 0.00275 -0.00020 2.06234 A17 2.14255 -0.00523 0.00128 -0.00541 -0.00677 2.13578 A18 1.74210 -0.00236 0.00213 0.00785 0.00896 1.75106 A19 1.71459 -0.00053 -0.00027 0.00176 0.00150 1.71609 A20 1.55306 0.00008 0.00044 0.03425 0.03450 1.58757 A21 1.83758 0.00431 0.00084 0.05677 0.05617 1.89375 A22 2.09811 0.00380 -0.00249 -0.00103 -0.00401 2.09410 A23 2.14382 -0.00332 0.00241 -0.00553 -0.00471 2.13911 A24 2.03380 -0.00075 -0.00013 -0.00373 -0.00545 2.02835 A25 1.58465 -0.00417 -0.00136 -0.04898 -0.05027 1.53438 A26 2.09769 -0.00211 -0.00052 -0.00599 -0.00711 2.09058 A27 2.07229 0.00389 -0.00093 0.02854 0.02701 2.09930 A28 2.00494 -0.00080 -0.00089 0.00235 0.00080 2.00574 D1 -0.18780 -0.00059 -0.00424 -0.02857 -0.03297 -0.22078 D2 -2.84569 0.00065 0.00280 -0.00356 -0.00107 -2.84677 D3 3.10748 0.00122 -0.00100 0.01763 0.01695 3.12443 D4 0.44959 0.00246 0.00605 0.04264 0.04885 0.49844 D5 3.09765 -0.00276 -0.00157 -0.06216 -0.06371 3.03395 D6 0.07788 0.00139 0.00108 0.05608 0.05629 0.13417 D7 -1.74541 0.00212 0.00060 0.04117 0.04235 -1.70306 D8 -1.29848 0.00280 -0.00010 0.04192 0.04159 -1.25690 D9 -0.19872 -0.00437 -0.00484 -0.10751 -0.11256 -0.31128 D10 3.06468 -0.00022 -0.00219 0.01072 0.00744 3.07212 D11 1.24139 0.00051 -0.00268 -0.00419 -0.00650 1.23489 D12 1.68832 0.00119 -0.00337 -0.00344 -0.00727 1.68106 D13 2.02957 0.00202 0.00215 0.05138 0.05323 2.08280 D14 -1.22954 -0.00163 -0.00045 -0.06235 -0.06199 -1.29154 D15 0.29405 -0.00244 0.00083 -0.05095 -0.05118 0.24287 D16 -0.92237 0.00611 -0.00568 0.04441 0.03795 -0.88442 D17 -3.06487 0.00293 -0.00360 0.04274 0.03915 -3.02572 D18 -3.06667 0.00339 -0.00361 0.04549 0.04213 -3.02454 D19 1.07402 0.00021 -0.00153 0.04382 0.04333 1.11734 D20 -1.75903 0.00176 0.00077 0.04260 0.04362 -1.71542 D21 -1.31497 0.00313 0.00005 0.04646 0.04553 -1.26944 D22 0.08414 0.00088 0.00114 0.04950 0.04988 0.13403 D23 3.09026 -0.00149 -0.00156 -0.04388 -0.04504 3.04521 D24 1.25713 -0.00226 -0.00224 -0.07606 -0.07796 1.17917 D25 1.70120 -0.00088 -0.00296 -0.07219 -0.07605 1.62514 D26 3.10031 -0.00313 -0.00186 -0.06916 -0.07170 3.02861 D27 -0.17676 -0.00551 -0.00456 -0.16254 -0.16663 -0.34339 D28 -2.82718 -0.00124 0.00289 -0.05291 -0.05048 -2.87767 D29 -0.19318 0.00068 -0.00418 0.00215 -0.00225 -0.19543 D30 0.43923 0.00291 0.00588 0.06603 0.07213 0.51136 D31 3.07323 0.00483 -0.00119 0.12109 0.12037 -3.08959 D32 0.29688 -0.00172 0.00080 -0.04732 -0.04730 0.24958 D33 2.02277 0.00012 0.00266 0.03286 0.03452 2.05729 D34 -1.24965 -0.00183 -0.00001 -0.05711 -0.05697 -1.30662 Item Value Threshold Converged? Maximum Force 0.024167 0.000450 NO RMS Force 0.004595 0.000300 NO Maximum Displacement 0.185040 0.001800 NO RMS Displacement 0.049985 0.001200 NO Predicted change in Energy=-6.924307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339046 -0.171467 -1.409606 2 1 0 0.481890 -1.117091 -1.900592 3 6 0 -0.966125 0.321412 -1.323797 4 1 0 -1.747472 -0.129081 -1.908931 5 1 0 -1.122978 1.357633 -1.096736 6 6 0 1.400945 0.350389 -0.717693 7 1 0 1.384182 1.319944 -0.282659 8 1 0 2.364933 -0.118085 -0.782040 9 6 0 -0.350624 0.163374 1.442740 10 1 0 -0.529932 1.107197 1.926624 11 6 0 0.937370 -0.268725 1.341863 12 1 0 1.722706 0.263330 1.844610 13 1 0 1.190816 -1.225357 0.956517 14 6 0 -1.387838 -0.406554 0.708991 15 1 0 -1.332985 -1.438859 0.421994 16 1 0 -2.383933 -0.008059 0.778715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075024 0.000000 3 C 1.397772 2.121022 0.000000 4 H 2.145852 2.438501 1.075095 0.000000 5 H 2.138586 3.057130 1.072340 1.805539 0.000000 6 C 1.370659 2.097001 2.443608 3.400216 2.743793 7 H 2.141640 3.061205 2.757712 3.814668 2.636284 8 H 2.121534 2.407286 3.403323 4.264022 3.800303 9 C 2.953580 3.675668 2.838581 3.642857 2.910622 10 H 3.677028 4.540796 3.372382 4.209783 3.091137 11 C 2.817451 3.382411 3.328258 4.218476 3.582854 12 H 3.562791 4.179920 4.155958 5.126909 4.236382 13 H 2.726670 2.945737 3.499245 4.248075 4.030052 14 C 2.743328 3.287958 2.200001 2.657036 2.538337 15 H 2.785090 2.965082 2.506178 2.705648 3.189202 16 H 3.497151 4.076957 2.557203 2.764628 2.640537 6 7 8 9 10 6 C 0.000000 7 H 1.062813 0.000000 8 H 1.073723 1.810851 0.000000 9 C 2.787550 2.706327 3.521805 0.000000 10 H 3.360574 2.930874 4.149508 1.075685 0.000000 11 C 2.199995 2.315725 2.563512 1.362283 2.094775 12 H 2.583894 2.399230 2.730791 2.114282 2.406910 13 H 2.308703 2.837517 2.372168 2.130967 3.056614 14 C 3.222685 3.412954 4.048417 1.392486 2.123694 15 H 3.460443 3.935800 4.107157 2.138715 3.064508 16 H 4.085709 4.133859 4.999979 2.145848 2.449247 11 12 13 14 15 11 C 0.000000 12 H 1.073587 0.000000 13 H 1.062013 1.813231 0.000000 14 C 2.413735 3.378441 2.716829 0.000000 15 H 2.714753 3.776047 2.588603 1.072861 0.000000 16 H 3.378777 4.251384 3.780510 1.075111 1.810782 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 1.414514 -0.262777 -0.275807 2 1 0 1.848560 -0.337917 -1.256437 3 6 0 1.299993 1.012810 0.284129 4 1 0 1.816937 1.842044 -0.164166 5 1 0 1.134298 1.111028 1.339027 6 6 0 0.809007 -1.380496 0.236805 7 1 0 0.438226 -1.429434 1.231641 8 1 0 0.887704 -2.317856 -0.280925 9 6 0 -1.438963 0.267481 0.272034 10 1 0 -1.867762 0.379439 1.252185 11 6 0 -1.306242 -0.992967 -0.227437 12 1 0 -1.735529 -1.825753 0.296748 13 1 0 -0.973017 -1.183243 -1.217703 14 6 0 -0.793750 1.364841 -0.292341 15 1 0 -0.572853 1.371211 -1.342195 16 1 0 -0.883908 2.337134 0.157528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5710774 3.6625742 2.3144500 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 227.8599189594 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= 1.08D-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_frzn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992653 0.003053 -0.004251 0.120883 Ang= 13.90 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=4724377. 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) = -231.608438348 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 0.003193736 0.006480984 -0.005940305 2 1 -0.000455241 -0.001615476 0.000608830 3 6 0.004659203 -0.006340530 0.024471154 4 1 0.000577666 -0.001716701 0.001871485 5 1 0.000234590 0.000553736 0.001042938 6 6 -0.004620859 -0.003913543 0.003008159 7 1 0.001013059 0.010320433 -0.009875625 8 1 0.000895371 0.002187597 -0.002221288 9 6 -0.005656969 -0.000008129 0.000467922 10 1 -0.000568178 0.000456043 -0.000725007 11 6 0.004341585 0.001955187 -0.006029169 12 1 0.000803604 -0.002668403 0.001983080 13 1 -0.002048981 -0.010850920 0.009449459 14 6 -0.002383940 0.007261687 -0.023957117 15 1 -0.000362694 -0.000097322 0.001589757 16 1 0.000378046 -0.002004642 0.004255727 ------------------------------------------------------------------- Cartesian Forces: Max 0.024471154 RMS 0.006444465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019582549 RMS 0.004421228 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.16D-03 DEPred=-6.92D-03 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 8.4853D-01 1.3741D+00 Trust test= 8.89D-01 RLast= 4.58D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01454 0.01782 0.02240 0.02263 0.02298 Eigenvalues --- 0.02531 0.02896 0.03337 0.03414 0.03770 Eigenvalues --- 0.04661 0.04878 0.05926 0.09763 0.10186 Eigenvalues --- 0.11646 0.15183 0.15469 0.15722 0.15847 Eigenvalues --- 0.15998 0.16000 0.16002 0.16420 0.26627 Eigenvalues --- 0.31266 0.32590 0.34375 0.34528 0.36440 Eigenvalues --- 0.36525 0.36626 0.36750 0.36950 0.37015 Eigenvalues --- 0.40606 0.45633 0.47562 0.51302 0.64410 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.55676104D-03 EMin= 1.45401130D-02 Quartic linear search produced a step of 0.08775. Iteration 1 RMS(Cart)= 0.06750001 RMS(Int)= 0.00286137 Iteration 2 RMS(Cart)= 0.00289997 RMS(Int)= 0.00106641 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00106640 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106640 Iteration 1 RMS(Cart)= 0.00007203 RMS(Int)= 0.00010521 Iteration 2 RMS(Cart)= 0.00004417 RMS(Int)= 0.00011708 Iteration 3 RMS(Cart)= 0.00002689 RMS(Int)= 0.00013375 Iteration 4 RMS(Cart)= 0.00001635 RMS(Int)= 0.00014622 Iteration 5 RMS(Cart)= 0.00000994 RMS(Int)= 0.00015446 Iteration 6 RMS(Cart)= 0.00000604 RMS(Int)= 0.00015966 Iteration 7 RMS(Cart)= 0.00000367 RMS(Int)= 0.00016289 Iteration 8 RMS(Cart)= 0.00000223 RMS(Int)= 0.00016487 Iteration 9 RMS(Cart)= 0.00000136 RMS(Int)= 0.00016609 Iteration 10 RMS(Cart)= 0.00000082 RMS(Int)= 0.00016683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03150 0.00108 -0.00005 0.00240 0.00236 2.03386 R2 2.64141 -0.00840 0.00419 0.01585 0.02011 2.66152 R3 2.59017 -0.01273 0.00158 -0.01553 -0.01400 2.57617 R4 2.03164 -0.00072 0.00042 0.00163 0.00205 2.03368 R5 2.02643 0.00072 0.00117 0.01015 0.01132 2.03775 R6 4.15740 -0.01958 0.00000 0.00000 0.00000 4.15740 R7 2.00843 0.00109 0.00081 0.00722 0.00836 2.01679 R8 2.02904 -0.00113 0.00034 0.00373 0.00359 2.03264 R9 4.15739 -0.00240 0.00000 0.00000 0.00000 4.15739 R10 4.36282 0.00378 0.01189 0.16707 0.17888 4.54170 R11 4.37609 0.00563 0.01248 0.16684 0.17922 4.55531 R12 4.53389 0.00194 0.00880 0.11728 0.12766 4.66155 R13 4.48275 0.00390 0.00881 0.16174 0.17151 4.65426 R14 2.03275 0.00017 0.00002 0.00064 0.00065 2.03340 R15 2.57434 0.01138 -0.00074 0.01333 0.01253 2.58687 R16 2.63142 0.00511 0.00297 0.03239 0.03540 2.66682 R17 2.02879 0.00118 0.00008 0.00397 0.00355 2.03234 R18 2.00691 0.00288 0.00050 0.00747 0.00875 2.01566 R19 2.02741 -0.00035 0.00134 0.00874 0.01008 2.03749 R20 2.03167 -0.00082 0.00044 0.00159 0.00203 2.03370 A1 2.05137 0.00646 -0.00172 0.00836 0.00401 2.05538 A2 2.05163 0.00718 -0.00281 0.00372 -0.00154 2.05009 A3 2.16297 -0.01440 0.00391 -0.03375 -0.03257 2.13040 A4 2.09146 -0.00053 0.00120 0.01342 0.01437 2.10582 A5 2.08325 0.00031 -0.00143 -0.00136 -0.00304 2.08021 A6 1.99748 0.00118 -0.00091 0.00715 0.00596 2.00344 A7 2.14330 -0.00388 0.00087 -0.01733 -0.01844 2.12486 A8 2.09346 0.00269 -0.00097 0.00798 0.00583 2.09928 A9 1.77438 -0.00557 0.00244 -0.00929 -0.00756 1.76682 A10 1.60650 -0.00354 0.00395 0.01227 0.01696 1.62346 A11 2.02274 0.00122 -0.00145 -0.01114 -0.01512 2.00762 A12 1.90114 0.00427 0.00518 0.07130 0.07517 1.97631 A13 1.69360 0.00159 -0.00002 0.00989 0.01008 1.70369 A14 1.52973 -0.00435 -0.00439 -0.07402 -0.07815 1.45158 A15 2.05920 -0.00272 -0.00108 -0.01454 -0.01574 2.04346 A16 2.06234 -0.00421 -0.00002 -0.01400 -0.01419 2.04816 A17 2.13578 0.00748 -0.00059 0.02661 0.02559 2.16138 A18 1.75106 0.00278 0.00079 0.04114 0.04130 1.79236 A19 1.71609 -0.00256 0.00013 -0.01781 -0.01791 1.69818 A20 1.58757 0.00258 0.00303 0.05401 0.05640 1.64397 A21 1.89375 0.00241 0.00493 0.07105 0.07446 1.96821 A22 2.09410 0.00147 -0.00035 0.00052 -0.00133 2.09277 A23 2.13911 0.00044 -0.00041 -0.00368 -0.00792 2.13119 A24 2.02835 -0.00264 -0.00048 -0.02197 -0.02551 2.00284 A25 1.53438 -0.00252 -0.00441 -0.07060 -0.07414 1.46024 A26 2.09058 -0.00031 -0.00062 -0.01843 -0.02028 2.07029 A27 2.09930 -0.00252 0.00237 -0.00848 -0.00733 2.09197 A28 2.00574 0.00057 0.00007 -0.01079 -0.01214 1.99361 D1 -0.22078 0.00010 -0.00289 -0.02979 -0.03271 -0.25349 D2 -2.84677 -0.00230 -0.00009 -0.07320 -0.07342 -2.92019 D3 3.12443 0.00361 0.00149 0.09612 0.09773 -3.06103 D4 0.49844 0.00120 0.00429 0.05271 0.05702 0.55546 D5 3.03395 -0.00002 -0.00559 -0.05928 -0.06444 2.96951 D6 0.13417 -0.00032 0.00494 0.04507 0.04962 0.18379 D7 -1.70306 0.00039 0.00372 0.03618 0.04019 -1.66287 D8 -1.25690 0.00142 0.00365 0.03189 0.03433 -1.22257 D9 -0.31128 -0.00360 -0.00988 -0.18471 -0.19390 -0.50518 D10 3.07212 -0.00390 0.00065 -0.08036 -0.07984 2.99228 D11 1.23489 -0.00319 -0.00057 -0.08925 -0.08926 1.14563 D12 1.68106 -0.00217 -0.00064 -0.09354 -0.09513 1.58593 D13 2.08280 -0.00335 0.00467 0.03089 0.03488 2.11768 D14 -1.29154 -0.00283 -0.00544 -0.06702 -0.07086 -1.36239 D15 0.24287 0.00009 -0.00449 -0.03027 -0.03544 0.20743 D16 -0.88442 0.00328 0.00333 0.03318 0.03494 -0.84948 D17 -3.02572 0.00171 0.00344 0.02619 0.03011 -2.99561 D18 -3.02454 0.00147 0.00370 0.02411 0.02765 -2.99689 D19 1.11734 -0.00010 0.00380 0.01713 0.02282 1.14017 D20 -1.71542 0.00150 0.00383 0.04219 0.04676 -1.66866 D21 -1.26944 0.00142 0.00399 0.03634 0.03968 -1.22976 D22 0.13403 0.00074 0.00438 0.04769 0.05169 0.18572 D23 3.04521 -0.00346 -0.00395 -0.08712 -0.09098 2.95423 D24 1.17917 0.00340 -0.00684 0.03091 0.02472 1.20389 D25 1.62514 0.00333 -0.00667 0.02506 0.01765 1.64280 D26 3.02861 0.00264 -0.00629 0.03641 0.02966 3.05827 D27 -0.34339 -0.00155 -0.01462 -0.09840 -0.11302 -0.45640 D28 -2.87767 0.00252 -0.00443 0.01288 0.00806 -2.86961 D29 -0.19543 -0.00291 -0.00020 -0.08312 -0.08308 -0.27851 D30 0.51136 0.00040 0.00633 0.02424 0.03033 0.54169 D31 -3.08959 -0.00502 0.01056 -0.07176 -0.06081 3.13279 D32 0.24958 -0.00162 -0.00415 -0.03781 -0.04317 0.20641 D33 2.05729 0.00371 0.00303 0.08229 0.08498 2.14227 D34 -1.30662 0.00015 -0.00500 -0.04512 -0.04806 -1.35468 Item Value Threshold Converged? Maximum Force 0.013645 0.000450 NO RMS Force 0.003853 0.000300 NO Maximum Displacement 0.217635 0.001800 NO RMS Displacement 0.068078 0.001200 NO Predicted change in Energy=-6.075158D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390050 -0.140829 -1.451623 2 1 0 0.507650 -1.109199 -1.906365 3 6 0 -0.919223 0.349834 -1.282247 4 1 0 -1.747002 -0.106303 -1.796916 5 1 0 -1.062903 1.387160 -1.025131 6 6 0 1.445467 0.354154 -0.744846 7 1 0 1.465142 1.363205 -0.397827 8 1 0 2.405153 -0.129195 -0.793304 9 6 0 -0.388261 0.149758 1.407633 10 1 0 -0.567274 1.108997 1.861127 11 6 0 0.914845 -0.255833 1.301208 12 1 0 1.689313 0.288777 1.811333 13 1 0 1.177825 -1.251494 1.023320 14 6 0 -1.455753 -0.441764 0.699043 15 1 0 -1.396501 -1.490750 0.456931 16 1 0 -2.458527 -0.076518 0.837664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076272 0.000000 3 C 1.408416 2.134073 0.000000 4 H 2.165043 2.470068 1.076179 0.000000 5 H 2.151213 3.078152 1.078331 1.814959 0.000000 6 C 1.363248 2.090461 2.424991 3.392747 2.727193 7 H 2.128010 3.050453 2.737575 3.799312 2.604821 8 H 2.119943 2.408283 3.394114 4.271785 3.792161 9 C 2.977508 3.656530 2.749074 3.490111 2.811520 10 H 3.667812 4.502205 3.252845 4.031128 2.941685 11 C 2.804766 3.344035 3.225660 4.087317 3.467386 12 H 3.538294 4.143904 4.047027 4.998380 4.102031 13 H 2.824802 3.008727 3.503927 4.221351 4.022376 14 C 2.850073 3.329950 2.200001 2.535186 2.544027 15 H 2.942215 3.058846 2.576875 2.668214 3.254253 16 H 3.655046 4.170651 2.654290 2.729133 2.749569 6 7 8 9 10 6 C 0.000000 7 H 1.067237 0.000000 8 H 1.075625 1.807562 0.000000 9 C 2.835049 2.857839 3.567226 0.000000 10 H 3.378167 3.049296 4.173061 1.076031 0.000000 11 C 2.199996 2.410566 2.573720 1.368911 2.091159 12 H 2.568615 2.466786 2.733361 2.120993 2.401546 13 H 2.403362 2.989793 2.462927 2.136313 3.052739 14 C 3.336972 3.604534 4.151071 1.411218 2.131830 15 H 3.595097 4.130941 4.227232 2.147475 3.068888 16 H 4.234500 4.358259 5.130128 2.159182 2.455558 11 12 13 14 15 11 C 0.000000 12 H 1.075466 0.000000 13 H 1.066641 1.804167 0.000000 14 C 2.452939 3.415013 2.774266 0.000000 15 H 2.753207 3.810954 2.646733 1.078193 0.000000 16 H 3.409790 4.276219 3.825977 1.076186 1.809118 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 1.448376 0.286477 -0.280343 2 1 0 1.811071 0.401988 -1.287055 3 6 0 0.774728 1.376873 0.303498 4 1 0 0.829602 2.356385 -0.138889 5 1 0 0.584277 1.370161 1.364857 6 6 0 1.324633 -0.982743 0.201544 7 1 0 1.122134 -1.175040 1.231597 8 1 0 1.738503 -1.812569 -0.343498 9 6 0 -1.420245 -0.278148 0.283367 10 1 0 -1.809480 -0.337769 1.284759 11 6 0 -0.797225 -1.392544 -0.210479 12 1 0 -0.862545 -2.324124 0.322923 13 1 0 -0.532105 -1.484729 -1.239525 14 6 0 -1.309651 1.004822 -0.293950 15 1 0 -1.170557 1.081000 -1.360415 16 1 0 -1.834597 1.836277 0.143418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5270047 3.6287108 2.2973718 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 226.8224671071 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_frzn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980244 -0.005482 -0.005721 -0.197634 Ang= -22.82 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=4724351. 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) = -231.610996070 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0025 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 -0.018673845 -0.004024324 0.004660441 2 1 -0.001535209 0.000278382 -0.000884337 3 6 -0.001517265 -0.009851897 0.017735578 4 1 0.003811314 0.002331117 -0.004528493 5 1 0.000375272 -0.003846827 -0.000573673 6 6 0.004316843 0.003901796 0.006443476 7 1 -0.000387956 0.004727027 -0.003101735 8 1 -0.000389915 0.001827401 -0.002057457 9 6 -0.009086943 -0.002737212 -0.003840499 10 1 -0.001405270 0.000575669 -0.000599279 11 6 0.001828187 -0.001129674 -0.001833821 12 1 -0.001259027 -0.001063937 0.001188775 13 1 -0.002470894 -0.005645804 0.002885231 14 6 0.023380658 0.008836386 -0.011985011 15 1 0.000799704 0.003705539 -0.002184665 16 1 0.002214346 0.002116359 -0.001324530 ------------------------------------------------------------------- Cartesian Forces: Max 0.023380658 RMS 0.006356204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021434531 RMS 0.005156242 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.56D-03 DEPred=-6.08D-03 R= 4.21D-01 Trust test= 4.21D-01 RLast= 5.46D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01520 0.01777 0.02241 0.02282 0.02319 Eigenvalues --- 0.02756 0.03006 0.03407 0.03523 0.04188 Eigenvalues --- 0.04662 0.05242 0.05774 0.09534 0.10245 Eigenvalues --- 0.12839 0.15011 0.15219 0.15493 0.15717 Eigenvalues --- 0.15994 0.16000 0.16035 0.16397 0.30289 Eigenvalues --- 0.31680 0.32447 0.34409 0.34974 0.36489 Eigenvalues --- 0.36535 0.36703 0.36753 0.36951 0.37006 Eigenvalues --- 0.40929 0.45811 0.47571 0.59186 0.68646 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.15626749D-03 EMin= 1.52011013D-02 Quartic linear search produced a step of -0.31571. Iteration 1 RMS(Cart)= 0.03721584 RMS(Int)= 0.00113107 Iteration 2 RMS(Cart)= 0.00113090 RMS(Int)= 0.00031410 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00031410 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031410 Iteration 1 RMS(Cart)= 0.00001521 RMS(Int)= 0.00001885 Iteration 2 RMS(Cart)= 0.00000771 RMS(Int)= 0.00002096 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00002393 Iteration 4 RMS(Cart)= 0.00000286 RMS(Int)= 0.00002615 Iteration 5 RMS(Cart)= 0.00000174 RMS(Int)= 0.00002761 Iteration 6 RMS(Cart)= 0.00000105 RMS(Int)= 0.00002853 Iteration 7 RMS(Cart)= 0.00000064 RMS(Int)= 0.00002910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03386 -0.00004 -0.00074 0.00192 0.00118 2.03504 R2 2.66152 -0.00942 -0.00635 -0.01725 -0.02360 2.63792 R3 2.57617 0.01372 0.00442 0.00020 0.00462 2.58079 R4 2.03368 -0.00175 -0.00065 -0.00340 -0.00405 2.02964 R5 2.03775 -0.00389 -0.00357 -0.00396 -0.00754 2.03021 R6 4.15740 -0.02143 0.00000 0.00000 0.00000 4.15740 R7 2.01679 0.00287 -0.00264 0.00532 0.00264 2.01943 R8 2.03264 0.00029 -0.00113 0.00011 -0.00096 2.03168 R9 4.15739 -0.00358 0.00000 0.00000 0.00001 4.15740 R10 4.54170 0.00180 -0.05647 0.11206 0.05558 4.59728 R11 4.55531 -0.00085 -0.05658 0.11060 0.05407 4.60938 R12 4.66155 0.00247 -0.04030 0.11096 0.07026 4.73181 R13 4.65426 0.00103 -0.05415 0.11820 0.06393 4.71819 R14 2.03340 0.00049 -0.00021 0.00133 0.00112 2.03452 R15 2.58687 -0.00879 -0.00395 0.00002 -0.00393 2.58293 R16 2.66682 -0.02084 -0.01118 -0.01553 -0.02671 2.64011 R17 2.03234 -0.00175 -0.00112 0.00079 -0.00023 2.03211 R18 2.01566 0.00163 -0.00276 0.00662 0.00368 2.01934 R19 2.03749 -0.00307 -0.00318 -0.00422 -0.00740 2.03009 R20 2.03370 -0.00152 -0.00064 -0.00312 -0.00376 2.02994 A1 2.05538 -0.00705 -0.00127 -0.00450 -0.00536 2.05001 A2 2.05009 -0.00275 0.00049 0.01344 0.01440 2.06449 A3 2.13040 0.01119 0.01028 -0.00625 0.00447 2.13487 A4 2.10582 -0.00463 -0.00454 -0.02462 -0.02997 2.07586 A5 2.08021 0.00133 0.00096 -0.00161 -0.00146 2.07876 A6 2.00344 0.00112 -0.00188 0.00022 -0.00260 2.00084 A7 2.12486 0.00200 0.00582 -0.01060 -0.00444 2.12041 A8 2.09928 -0.00151 -0.00184 -0.00394 -0.00556 2.09372 A9 1.76682 0.00239 0.00239 0.00266 0.00514 1.77196 A10 1.62346 0.00038 -0.00535 0.00882 0.00315 1.62661 A11 2.00762 -0.00113 0.00477 -0.00823 -0.00312 2.00450 A12 1.97631 0.00110 -0.02373 0.04826 0.02485 2.00117 A13 1.70369 -0.00118 -0.00318 0.00620 0.00295 1.70664 A14 1.45158 -0.00119 0.02467 -0.05128 -0.02657 1.42501 A15 2.04346 0.00794 0.00497 0.01550 0.02038 2.06384 A16 2.04816 0.00439 0.00448 -0.00242 0.00202 2.05017 A17 2.16138 -0.01326 -0.00808 -0.01938 -0.02751 2.13386 A18 1.79236 -0.00687 -0.01304 -0.00215 -0.01513 1.77722 A19 1.69818 0.00291 0.00565 0.00211 0.00786 1.70605 A20 1.64397 -0.00638 -0.01781 0.00517 -0.01244 1.63153 A21 1.96821 0.00333 -0.02351 0.04835 0.02522 1.99343 A22 2.09277 0.00034 0.00042 0.00117 0.00203 2.09480 A23 2.13119 -0.00183 0.00250 -0.01291 -0.00921 2.12198 A24 2.00284 0.00227 0.00805 -0.00922 -0.00049 2.00235 A25 1.46024 -0.00343 0.02341 -0.05165 -0.02841 1.43182 A26 2.07029 0.00215 0.00640 0.00319 0.00998 2.08027 A27 2.09197 -0.00148 0.00231 -0.01558 -0.01289 2.07909 A28 1.99361 0.00138 0.00383 0.00343 0.00770 2.00130 D1 -0.25349 -0.00294 0.01033 -0.07368 -0.06330 -0.31679 D2 -2.92019 0.00192 0.02318 -0.01197 0.01085 -2.90933 D3 -3.06103 -0.00702 -0.03086 -0.08545 -0.11595 3.10621 D4 0.55546 -0.00215 -0.01800 -0.02374 -0.04180 0.51366 D5 2.96951 -0.00279 0.02034 -0.06315 -0.04298 2.92653 D6 0.18379 -0.00041 -0.01567 0.01459 -0.00116 0.18263 D7 -1.66287 0.00001 -0.01269 0.00675 -0.00606 -1.66893 D8 -1.22257 -0.00030 -0.01084 -0.00081 -0.01146 -1.23403 D9 -0.50518 0.00048 0.06122 -0.05465 0.00649 -0.49869 D10 2.99228 0.00286 0.02521 0.02309 0.04831 3.04060 D11 1.14563 0.00327 0.02818 0.01525 0.04341 1.18904 D12 1.58593 0.00297 0.03003 0.00769 0.03802 1.62394 D13 2.11768 0.00256 -0.01101 0.03050 0.01967 2.13735 D14 -1.36239 0.00018 0.02237 -0.04259 -0.02061 -1.38301 D15 0.20743 -0.00020 0.01119 -0.01330 -0.00186 0.20557 D16 -0.84948 -0.00210 -0.01103 0.00719 -0.00342 -0.85291 D17 -2.99561 -0.00144 -0.00951 0.00584 -0.00379 -2.99939 D18 -2.99689 -0.00081 -0.00873 0.00859 0.00001 -2.99688 D19 1.14017 -0.00015 -0.00721 0.00723 -0.00035 1.13982 D20 -1.66866 -0.00064 -0.01476 0.01747 0.00254 -1.66612 D21 -1.22976 -0.00006 -0.01253 0.00975 -0.00259 -1.23235 D22 0.18572 -0.00152 -0.01632 0.01909 0.00288 0.18860 D23 2.95423 0.00147 0.02872 -0.04951 -0.02074 2.93349 D24 1.20389 -0.00380 -0.00781 -0.01004 -0.01810 1.18579 D25 1.64280 -0.00321 -0.00557 -0.01776 -0.02323 1.61957 D26 3.05827 -0.00468 -0.00936 -0.00842 -0.01776 3.04052 D27 -0.45640 -0.00168 0.03568 -0.07703 -0.04137 -0.49777 D28 -2.86961 -0.00379 -0.00254 -0.03698 -0.03934 -2.90895 D29 -0.27851 0.00071 0.02623 -0.05360 -0.02737 -0.30588 D30 0.54169 -0.00112 -0.00958 -0.01194 -0.02151 0.52018 D31 3.13279 0.00338 0.01920 -0.02856 -0.00955 3.12324 D32 0.20641 0.00137 0.01363 -0.01460 -0.00044 0.20597 D33 2.14227 -0.00585 -0.02683 0.02381 -0.00302 2.13924 D34 -1.35468 -0.00332 0.01517 -0.03941 -0.02485 -1.37953 Item Value Threshold Converged? Maximum Force 0.020981 0.000450 NO RMS Force 0.004578 0.000300 NO Maximum Displacement 0.175396 0.001800 NO RMS Displacement 0.037198 0.001200 NO Predicted change in Energy=-2.430953D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354991 -0.155248 -1.429871 2 1 0 0.459863 -1.121003 -1.894652 3 6 0 -0.936749 0.355389 -1.291060 4 1 0 -1.726423 -0.058817 -1.889731 5 1 0 -1.064591 1.391004 -1.035385 6 6 0 1.417268 0.346687 -0.733631 7 1 0 1.446300 1.367515 -0.418913 8 1 0 2.376961 -0.133599 -0.798411 9 6 0 -0.379562 0.152628 1.428462 10 1 0 -0.576113 1.114767 1.869796 11 6 0 0.920066 -0.257229 1.322601 12 1 0 1.698716 0.287449 1.825988 13 1 0 1.170254 -1.265334 1.071573 14 6 0 -1.411840 -0.446036 0.701929 15 1 0 -1.331143 -1.483364 0.434519 16 1 0 -2.417998 -0.094809 0.836787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076895 0.000000 3 C 1.395927 2.120043 0.000000 4 H 2.133789 2.430661 1.074038 0.000000 5 H 2.135821 3.061451 1.074343 1.808289 0.000000 6 C 1.365694 2.102072 2.419132 3.373988 2.709480 7 H 2.128803 3.056729 2.732026 3.776759 2.585569 8 H 2.118389 2.419085 3.385629 4.246684 3.771585 9 C 2.967225 3.656482 2.783410 3.587360 2.841371 10 H 3.656186 4.499220 3.270738 4.102994 2.958884 11 C 2.811728 3.362828 3.264091 4.166816 3.495088 12 H 3.549957 4.166731 4.082436 5.065377 4.128094 13 H 2.855550 3.053519 3.556436 4.314597 4.060781 14 C 2.784030 3.271251 2.200000 2.639243 2.552168 15 H 2.843042 2.960412 2.552289 2.754582 3.239392 16 H 3.582019 4.098282 2.631446 2.813090 2.746703 6 7 8 9 10 6 C 0.000000 7 H 1.068635 0.000000 8 H 1.075119 1.806514 0.000000 9 C 2.817961 2.867494 3.555181 0.000000 10 H 3.367691 3.064673 4.171137 1.076624 0.000000 11 C 2.200003 2.439178 2.576145 1.366830 2.102462 12 H 2.575727 2.503964 2.743131 2.120246 2.420996 13 H 2.432774 3.038033 2.496759 2.130708 3.058077 14 C 3.270029 3.565700 4.087009 1.397085 2.120957 15 H 3.502488 4.070633 4.134249 2.137733 3.062740 16 H 4.167781 4.318330 5.066262 2.136943 2.433665 11 12 13 14 15 11 C 0.000000 12 H 1.075345 0.000000 13 H 1.068590 1.805422 0.000000 14 C 2.420468 3.387782 2.734062 0.000000 15 H 2.712939 3.775184 2.590437 1.074276 0.000000 16 H 3.377139 4.251115 3.781641 1.074199 1.808635 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 1.453205 0.019335 -0.290926 2 1 0 1.837445 0.070343 -1.295645 3 6 0 1.046435 1.214791 0.304081 4 1 0 1.389212 2.144501 -0.110289 5 1 0 0.864632 1.236212 1.362713 6 6 0 1.092150 -1.201782 0.202668 7 1 0 0.890957 -1.346413 1.242179 8 1 0 1.347982 -2.095944 -0.336688 9 6 0 -1.456506 -0.002772 0.290040 10 1 0 -1.841220 0.040917 1.294632 11 6 0 -1.070166 -1.217837 -0.202485 12 1 0 -1.311648 -2.117594 0.334630 13 1 0 -0.859927 -1.359734 -1.240535 14 6 0 -1.067807 1.200500 -0.304010 15 1 0 -0.886543 1.227691 -1.362535 16 1 0 -1.414758 2.126609 0.115334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5642897 3.6403601 2.3164913 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 227.4759619013 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_frzn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995177 0.002729 -0.000701 0.098056 Ang= 11.26 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=4724436. 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) = -231.613445407 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0021 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 -0.008345523 -0.002021641 0.000082700 2 1 0.000076913 0.000447634 0.000375961 3 6 0.000161761 -0.007145454 0.014337958 4 1 -0.001569779 -0.000974789 0.001810125 5 1 -0.000395632 -0.001077854 0.001313556 6 6 0.005663297 0.000782261 0.007270362 7 1 -0.001133310 0.003322935 -0.002038231 8 1 0.000054563 0.001253628 -0.001260080 9 6 -0.006960718 0.000821382 -0.005205534 10 1 0.000195945 -0.000350055 -0.000125308 11 6 0.008015731 -0.000056674 -0.003334520 12 1 -0.000732647 -0.001184368 0.001133969 13 1 -0.002013139 -0.003607596 0.001640054 14 6 0.007045618 0.008089071 -0.013117211 15 1 0.000268297 0.001068239 -0.001270749 16 1 -0.000331378 0.000633281 -0.001613052 ------------------------------------------------------------------- Cartesian Forces: Max 0.014337958 RMS 0.004362491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021060911 RMS 0.002814079 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.45D-03 DEPred=-2.43D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 1.4270D+00 7.1803D-01 Trust test= 1.01D+00 RLast= 2.39D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01516 0.01749 0.02242 0.02279 0.02307 Eigenvalues --- 0.02807 0.03210 0.03488 0.03583 0.04268 Eigenvalues --- 0.04672 0.05388 0.05694 0.09481 0.10080 Eigenvalues --- 0.13058 0.14905 0.15042 0.15573 0.15711 Eigenvalues --- 0.15967 0.16000 0.16036 0.17319 0.30294 Eigenvalues --- 0.31731 0.32347 0.34368 0.34999 0.36345 Eigenvalues --- 0.36536 0.36607 0.36755 0.36951 0.37091 Eigenvalues --- 0.39917 0.47248 0.47647 0.54473 0.68538 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.38991108D-03 EMin= 1.51587382D-02 Quartic linear search produced a step of 0.05133. Iteration 1 RMS(Cart)= 0.02130514 RMS(Int)= 0.00050348 Iteration 2 RMS(Cart)= 0.00043945 RMS(Int)= 0.00029790 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00029790 Iteration 1 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03504 -0.00056 0.00006 -0.00121 -0.00115 2.03388 R2 2.63792 -0.00326 -0.00121 -0.01291 -0.01412 2.62380 R3 2.58079 0.00603 0.00024 0.01543 0.01567 2.59646 R4 2.02964 0.00052 -0.00021 0.00042 0.00021 2.02985 R5 2.03021 -0.00068 -0.00039 -0.00334 -0.00373 2.02649 R6 4.15740 -0.02106 0.00000 0.00000 0.00000 4.15740 R7 2.01943 0.00142 0.00014 0.00522 0.00539 2.02482 R8 2.03168 -0.00011 -0.00005 -0.00165 -0.00174 2.02994 R9 4.15740 -0.00400 0.00000 0.00000 -0.00002 4.15739 R10 4.59728 -0.00003 0.00285 0.04119 0.04403 4.64131 R11 4.60938 -0.00019 0.00278 0.03808 0.04090 4.65027 R12 4.73181 0.00121 0.00361 0.06216 0.06577 4.79757 R13 4.71819 0.00130 0.00328 0.06313 0.06645 4.78464 R14 2.03452 -0.00040 0.00006 -0.00084 -0.00079 2.03374 R15 2.58293 0.00472 -0.00020 0.01081 0.01060 2.59354 R16 2.64011 -0.00431 -0.00137 -0.01569 -0.01706 2.62305 R17 2.03211 -0.00028 -0.00001 -0.00207 -0.00212 2.02999 R18 2.01934 0.00133 0.00019 0.00531 0.00555 2.02489 R19 2.03009 -0.00070 -0.00038 -0.00337 -0.00375 2.02634 R20 2.02994 0.00031 -0.00019 -0.00008 -0.00027 2.02967 A1 2.05001 -0.00020 -0.00028 -0.00367 -0.00398 2.04603 A2 2.06449 -0.00060 0.00074 -0.00163 -0.00092 2.06357 A3 2.13487 0.00072 0.00023 0.00736 0.00754 2.14241 A4 2.07586 0.00191 -0.00154 0.01662 0.01401 2.08987 A5 2.07876 0.00054 -0.00007 0.01480 0.01365 2.09241 A6 2.00084 -0.00054 -0.00013 0.00987 0.00855 2.00939 A7 2.12041 -0.00022 -0.00023 -0.00341 -0.00366 2.11675 A8 2.09372 0.00022 -0.00029 -0.00579 -0.00612 2.08760 A9 1.77196 -0.00243 0.00026 -0.00707 -0.00685 1.76511 A10 1.62661 -0.00284 0.00016 -0.01209 -0.01195 1.61466 A11 2.00450 0.00018 -0.00016 0.00174 0.00134 2.00584 A12 2.00117 0.00203 0.00128 0.01872 0.01995 2.02112 A13 1.70664 0.00062 0.00015 0.00844 0.00855 1.71519 A14 1.42501 -0.00203 -0.00136 -0.02130 -0.02262 1.40239 A15 2.06384 -0.00053 0.00105 0.00131 0.00235 2.06619 A16 2.05017 -0.00034 0.00010 -0.00185 -0.00175 2.04842 A17 2.13386 0.00084 -0.00141 0.00145 0.00003 2.13389 A18 1.77722 -0.00259 -0.00078 -0.01219 -0.01301 1.76421 A19 1.70605 0.00078 0.00040 0.01037 0.01074 1.71679 A20 1.63153 -0.00292 -0.00064 -0.01593 -0.01658 1.61495 A21 1.99343 0.00216 0.00129 0.02059 0.02181 2.01524 A22 2.09480 0.00015 0.00010 -0.00486 -0.00477 2.09004 A23 2.12198 -0.00042 -0.00047 -0.00532 -0.00577 2.11621 A24 2.00235 0.00041 -0.00003 0.00349 0.00322 2.00557 A25 1.43182 -0.00216 -0.00146 -0.02343 -0.02483 1.40700 A26 2.08027 0.00052 0.00051 0.01410 0.01365 2.09392 A27 2.07909 0.00125 -0.00066 0.01319 0.01157 2.09066 A28 2.00130 -0.00032 0.00039 0.00983 0.00917 2.01047 D1 -0.31679 0.00188 -0.00325 0.05563 0.05258 -0.26420 D2 -2.90933 -0.00171 0.00056 -0.02875 -0.02843 -2.93776 D3 3.10621 0.00235 -0.00595 0.04757 0.04185 -3.13513 D4 0.51366 -0.00124 -0.00215 -0.03681 -0.03916 0.47450 D5 2.92653 0.00007 -0.00221 -0.00558 -0.00777 2.91875 D6 0.18263 -0.00046 -0.00006 0.01605 0.01597 0.19859 D7 -1.66893 0.00030 -0.00031 0.01265 0.01238 -1.65655 D8 -1.23403 0.00037 -0.00059 0.00727 0.00661 -1.22742 D9 -0.49869 -0.00034 0.00033 0.00225 0.00261 -0.49608 D10 3.04060 -0.00087 0.00248 0.02388 0.02635 3.06694 D11 1.18904 -0.00011 0.00223 0.02048 0.02276 1.21180 D12 1.62394 -0.00004 0.00195 0.01510 0.01699 1.64093 D13 2.13735 -0.00179 0.00101 0.00180 0.00283 2.14018 D14 -1.38301 -0.00127 -0.00106 -0.02034 -0.02140 -1.40441 D15 0.20557 0.00060 -0.00010 0.00541 0.00549 0.21105 D16 -0.85291 -0.00092 -0.00018 -0.01440 -0.01461 -0.86752 D17 -2.99939 -0.00057 -0.00019 -0.00911 -0.00922 -3.00862 D18 -2.99688 -0.00064 0.00000 -0.00897 -0.00890 -3.00578 D19 1.13982 -0.00029 -0.00002 -0.00367 -0.00351 1.13631 D20 -1.66612 0.00012 0.00013 0.00895 0.00909 -1.65703 D21 -1.23235 0.00024 -0.00013 0.00396 0.00381 -1.22854 D22 0.18860 -0.00058 0.00015 0.01162 0.01177 0.20037 D23 2.93349 -0.00007 -0.00106 -0.00746 -0.00852 2.92497 D24 1.18579 -0.00010 -0.00093 0.01227 0.01136 1.19715 D25 1.61957 0.00002 -0.00119 0.00729 0.00607 1.62563 D26 3.04052 -0.00081 -0.00091 0.01494 0.01403 3.05454 D27 -0.49777 -0.00029 -0.00212 -0.00413 -0.00626 -0.50404 D28 -2.90895 -0.00151 -0.00202 -0.03493 -0.03715 -2.94609 D29 -0.30588 0.00133 -0.00140 0.04306 0.04185 -0.26403 D30 0.52018 -0.00126 -0.00110 -0.03873 -0.04003 0.48015 D31 3.12324 0.00158 -0.00049 0.03927 0.03897 -3.12097 D32 0.20597 0.00069 -0.00002 0.00594 0.00613 0.21210 D33 2.13924 -0.00184 -0.00016 -0.00270 -0.00286 2.13638 D34 -1.37953 -0.00139 -0.00128 -0.02250 -0.02381 -1.40334 Item Value Threshold Converged? Maximum Force 0.006213 0.000450 NO RMS Force 0.001402 0.000300 NO Maximum Displacement 0.072191 0.001800 NO RMS Displacement 0.021334 0.001200 NO Predicted change in Energy=-7.356219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348886 -0.155282 -1.421863 2 1 0 0.457465 -1.122141 -1.882062 3 6 0 -0.938980 0.348843 -1.299105 4 1 0 -1.740025 -0.092850 -1.862162 5 1 0 -1.087283 1.374676 -1.024059 6 6 0 1.417127 0.357027 -0.725992 7 1 0 1.442462 1.384390 -0.422733 8 1 0 2.378650 -0.115093 -0.806465 9 6 0 -0.374393 0.152768 1.426458 10 1 0 -0.567284 1.116075 1.865840 11 6 0 0.927616 -0.269307 1.325365 12 1 0 1.703049 0.265834 1.841392 13 1 0 1.165277 -1.285540 1.082557 14 6 0 -1.402454 -0.436025 0.703188 15 1 0 -1.325596 -1.461998 0.401056 16 1 0 -2.404517 -0.061376 0.798585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076285 0.000000 3 C 1.388456 2.110377 0.000000 4 H 2.135722 2.426684 1.074151 0.000000 5 H 2.135790 3.058841 1.072370 1.811663 0.000000 6 C 1.373986 2.108409 2.424822 3.385392 2.719654 7 H 2.136530 3.063097 2.740739 3.792417 2.600249 8 H 2.121385 2.421159 3.385941 4.251879 3.778816 9 C 2.954820 3.641935 2.790322 3.569356 2.829541 10 H 3.642075 4.484026 3.277755 4.090822 2.947675 11 C 2.809839 3.352008 3.279349 4.160261 3.504609 12 H 3.558080 4.164381 4.104866 5.069490 4.150457 13 H 2.866374 3.052322 3.573712 4.305190 4.072911 14 C 2.768005 3.257848 2.200001 2.610124 2.522172 15 H 2.799006 2.916752 2.513795 2.677401 3.183468 16 H 3.538423 4.062269 2.591598 2.742648 2.668217 6 7 8 9 10 6 C 0.000000 7 H 1.071486 0.000000 8 H 1.074197 1.808908 0.000000 9 C 2.807900 2.870081 3.554847 0.000000 10 H 3.351362 3.057554 4.163593 1.076208 0.000000 11 C 2.199995 2.460819 2.583405 1.372441 2.108583 12 H 2.584865 2.538766 2.759110 2.121490 2.424442 13 H 2.456075 3.077541 2.531921 2.134849 3.063177 14 C 3.259068 3.560219 4.083968 1.388059 2.111465 15 H 3.478738 4.054961 4.122342 2.136283 3.060570 16 H 4.135741 4.287319 5.045568 2.135764 2.429167 11 12 13 14 15 11 C 0.000000 12 H 1.074224 0.000000 13 H 1.071526 1.808810 0.000000 14 C 2.417462 3.381164 2.731087 0.000000 15 H 2.711793 3.772621 2.588442 1.072292 0.000000 16 H 3.379917 4.250484 3.784527 1.074054 1.812137 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 1.444085 -0.040829 -0.290847 2 1 0 1.825903 -0.013230 -1.296751 3 6 0 1.107924 1.172466 0.294576 4 1 0 1.452605 2.089898 -0.145100 5 1 0 0.903874 1.219956 1.346282 6 6 0 1.030985 -1.249817 0.214654 7 1 0 0.835018 -1.377957 1.260245 8 1 0 1.262269 -2.154249 -0.316769 9 6 0 -1.451270 0.060529 0.290191 10 1 0 -1.830333 0.119802 1.295686 11 6 0 -1.125796 -1.174312 -0.212630 12 1 0 -1.421279 -2.060571 0.317645 13 1 0 -0.934047 -1.316221 -1.257265 14 6 0 -1.010296 1.238952 -0.295957 15 1 0 -0.794442 1.266932 -1.345926 16 1 0 -1.273358 2.183706 0.142028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5573338 3.6590478 2.3217675 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 227.6459568229 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_frzn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999750 0.000674 -0.000085 0.022366 Ang= 2.56 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=4724463. 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) = -231.614308569 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0021 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 -0.005063710 0.000162977 -0.001334258 2 1 0.000787444 -0.000050220 0.000349186 3 6 0.000690052 -0.006434212 0.014805524 4 1 -0.000223973 -0.000065850 0.000299061 5 1 0.000141087 0.000531438 -0.000390158 6 6 0.000894626 -0.000615071 0.009852443 7 1 -0.001163905 0.001280473 -0.002451107 8 1 0.000617476 0.000965409 -0.000827203 9 6 -0.006142269 0.000472820 -0.003624929 10 1 0.000775425 -0.000091821 0.000299267 11 6 0.007304187 0.000424646 -0.008415817 12 1 0.000199995 -0.000991938 0.001113456 13 1 -0.002051427 -0.001382207 0.001859359 14 6 0.003772264 0.007025611 -0.013076897 15 1 -0.000207510 -0.000591368 0.000952420 16 1 -0.000329762 -0.000640687 0.000589654 ------------------------------------------------------------------- Cartesian Forces: Max 0.014805524 RMS 0.004142935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014698750 RMS 0.002104988 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -8.63D-04 DEPred=-7.36D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.4270D+00 5.5740D-01 Trust test= 1.17D+00 RLast= 1.86D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00984 0.01668 0.02246 0.02277 0.02292 Eigenvalues --- 0.02680 0.03006 0.03507 0.04081 0.04231 Eigenvalues --- 0.05150 0.05400 0.05809 0.09448 0.09691 Eigenvalues --- 0.13250 0.14725 0.14944 0.15595 0.15824 Eigenvalues --- 0.16000 0.16030 0.16237 0.17031 0.30306 Eigenvalues --- 0.31829 0.32848 0.34264 0.35095 0.36002 Eigenvalues --- 0.36537 0.36627 0.36755 0.36952 0.37098 Eigenvalues --- 0.38292 0.46278 0.47579 0.54808 0.79659 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.84170157D-04 EMin= 9.84089087D-03 Quartic linear search produced a step of 0.31820. Iteration 1 RMS(Cart)= 0.02136164 RMS(Int)= 0.00040457 Iteration 2 RMS(Cart)= 0.00038362 RMS(Int)= 0.00021584 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00021584 Iteration 1 RMS(Cart)= 0.00003312 RMS(Int)= 0.00003679 Iteration 2 RMS(Cart)= 0.00001540 RMS(Int)= 0.00004093 Iteration 3 RMS(Cart)= 0.00000918 RMS(Int)= 0.00004670 Iteration 4 RMS(Cart)= 0.00000553 RMS(Int)= 0.00005099 Iteration 5 RMS(Cart)= 0.00000334 RMS(Int)= 0.00005379 Iteration 6 RMS(Cart)= 0.00000202 RMS(Int)= 0.00005555 Iteration 7 RMS(Cart)= 0.00000122 RMS(Int)= 0.00005664 Iteration 8 RMS(Cart)= 0.00000073 RMS(Int)= 0.00005730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03388 -0.00002 -0.00037 -0.00015 -0.00051 2.03337 R2 2.62380 -0.00358 -0.00449 -0.01373 -0.01819 2.60562 R3 2.59646 0.00050 0.00499 0.01048 0.01543 2.61188 R4 2.02985 0.00004 0.00007 -0.00040 -0.00034 2.02951 R5 2.02649 0.00039 -0.00119 -0.00089 -0.00208 2.02441 R6 4.15740 -0.01470 0.00000 0.00000 0.00000 4.15740 R7 2.02482 -0.00054 0.00171 0.00023 0.00204 2.02685 R8 2.02994 0.00028 -0.00055 0.00106 0.00047 2.03040 R9 4.15739 -0.00513 0.00000 0.00000 0.00000 4.15739 R10 4.64131 -0.00085 0.01401 0.06457 0.07867 4.71998 R11 4.65027 -0.00057 0.01301 0.06243 0.07559 4.72587 R12 4.79757 0.00029 0.02093 0.10049 0.12159 4.91917 R13 4.78464 0.00068 0.02114 0.10798 0.12932 4.91396 R14 2.03374 -0.00010 -0.00025 -0.00006 -0.00031 2.03343 R15 2.59354 0.00514 0.00337 0.01148 0.01482 2.60836 R16 2.62305 -0.00130 -0.00543 -0.01337 -0.01875 2.60430 R17 2.02999 0.00066 -0.00067 0.00100 0.00027 2.03026 R18 2.02489 -0.00037 0.00177 0.00024 0.00214 2.02703 R19 2.02634 0.00028 -0.00119 -0.00078 -0.00197 2.02437 R20 2.02967 0.00014 -0.00009 -0.00004 -0.00012 2.02955 A1 2.04603 0.00216 -0.00127 0.00785 0.00662 2.05265 A2 2.06357 0.00033 -0.00029 -0.00137 -0.00160 2.06197 A3 2.14241 -0.00269 0.00240 -0.00660 -0.00434 2.13807 A4 2.08987 0.00041 0.00446 -0.00321 0.00092 2.09079 A5 2.09241 -0.00043 0.00434 -0.00431 -0.00028 2.09212 A6 2.00939 -0.00004 0.00272 -0.00306 -0.00070 2.00869 A7 2.11675 -0.00130 -0.00117 -0.01431 -0.01559 2.10116 A8 2.08760 0.00085 -0.00195 0.00400 0.00196 2.08956 A9 1.76511 -0.00249 -0.00218 -0.00838 -0.01082 1.75430 A10 1.61466 -0.00227 -0.00380 -0.01929 -0.02301 1.59165 A11 2.00584 0.00031 0.00042 -0.00328 -0.00359 2.00225 A12 2.02112 0.00248 0.00635 0.03270 0.03864 2.05976 A13 1.71519 0.00061 0.00272 0.00824 0.01086 1.72605 A14 1.40239 -0.00233 -0.00720 -0.04137 -0.04847 1.35392 A15 2.06619 -0.00190 0.00075 -0.00259 -0.00178 2.06442 A16 2.04842 -0.00009 -0.00056 0.00714 0.00663 2.05505 A17 2.13389 0.00221 0.00001 -0.00433 -0.00446 2.12943 A18 1.76421 -0.00102 -0.00414 -0.00844 -0.01278 1.75143 A19 1.71679 -0.00007 0.00342 0.00593 0.00922 1.72601 A20 1.61495 -0.00122 -0.00528 -0.01873 -0.02391 1.59104 A21 2.01524 0.00221 0.00694 0.03395 0.04048 2.05572 A22 2.09004 0.00050 -0.00152 0.00478 0.00318 2.09322 A23 2.11621 -0.00069 -0.00184 -0.01607 -0.01800 2.09822 A24 2.00557 -0.00022 0.00103 -0.00164 -0.00131 2.00426 A25 1.40700 -0.00205 -0.00790 -0.04286 -0.05062 1.35637 A26 2.09392 -0.00069 0.00434 -0.00441 -0.00037 2.09355 A27 2.09066 0.00018 0.00368 -0.00036 0.00301 2.09367 A28 2.01047 -0.00016 0.00292 -0.00249 0.00009 2.01056 D1 -0.26420 -0.00007 0.01673 -0.01414 0.00262 -0.26158 D2 -2.93776 0.00009 -0.00905 0.01211 0.00296 -2.93481 D3 -3.13513 0.00063 0.01332 -0.01358 -0.00015 -3.13528 D4 0.47450 0.00080 -0.01246 0.01267 0.00018 0.47468 D5 2.91875 -0.00036 -0.00247 -0.01586 -0.01822 2.90054 D6 0.19859 -0.00004 0.00508 0.02218 0.02712 0.22571 D7 -1.65655 0.00053 0.00394 0.01619 0.02032 -1.63623 D8 -1.22742 0.00047 0.00210 0.00430 0.00617 -1.22125 D9 -0.49608 -0.00081 0.00083 -0.01508 -0.01423 -0.51031 D10 3.06694 -0.00049 0.00838 0.02296 0.03111 3.09805 D11 1.21180 0.00008 0.00724 0.01697 0.02431 1.23611 D12 1.64093 0.00002 0.00541 0.00508 0.01016 1.65109 D13 2.14018 -0.00115 0.00090 0.01523 0.01561 2.15579 D14 -1.40441 -0.00131 -0.00681 -0.01933 -0.02613 -1.43054 D15 0.21105 0.00091 0.00175 0.02549 0.02768 0.23874 D16 -0.86752 0.00032 -0.00465 -0.02529 -0.03010 -0.89761 D17 -3.00862 0.00012 -0.00293 -0.02977 -0.03259 -3.04120 D18 -3.00578 -0.00003 -0.00283 -0.02972 -0.03243 -3.03821 D19 1.13631 -0.00023 -0.00112 -0.03420 -0.03492 1.10139 D20 -1.65703 0.00068 0.00289 0.01824 0.02131 -1.63572 D21 -1.22854 0.00046 0.00121 0.00680 0.00783 -1.22071 D22 0.20037 0.00012 0.00374 0.02168 0.02527 0.22564 D23 2.92497 -0.00108 -0.00271 -0.01466 -0.01728 2.90769 D24 1.19715 0.00152 0.00361 0.02029 0.02398 1.22113 D25 1.62563 0.00130 0.00193 0.00885 0.01050 1.63614 D26 3.05454 0.00095 0.00446 0.02373 0.02794 3.08248 D27 -0.50404 -0.00024 -0.00199 -0.01261 -0.01461 -0.51865 D28 -2.94609 0.00118 -0.01182 0.01522 0.00329 -2.94280 D29 -0.26403 -0.00050 0.01332 -0.00326 0.01007 -0.25396 D30 0.48015 0.00064 -0.01274 0.01468 0.00193 0.48208 D31 -3.12097 -0.00104 0.01240 -0.00380 0.00871 -3.11226 D32 0.21210 0.00061 0.00195 0.02516 0.02758 0.23968 D33 2.13638 0.00024 -0.00091 0.01547 0.01397 2.15034 D34 -1.40334 -0.00074 -0.00758 -0.01756 -0.02526 -1.42860 Item Value Threshold Converged? Maximum Force 0.005194 0.000450 NO RMS Force 0.001063 0.000300 NO Maximum Displacement 0.082860 0.001800 NO RMS Displacement 0.021512 0.001200 NO Predicted change in Energy=-5.066842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345713 -0.155838 -1.417726 2 1 0 0.466241 -1.124845 -1.869725 3 6 0 -0.935605 0.339955 -1.301140 4 1 0 -1.734857 -0.110221 -1.859669 5 1 0 -1.088358 1.366774 -1.036697 6 6 0 1.413987 0.375473 -0.719990 7 1 0 1.421169 1.412381 -0.445829 8 1 0 2.386652 -0.071245 -0.813763 9 6 0 -0.373743 0.152921 1.422614 10 1 0 -0.552349 1.120302 1.858668 11 6 0 0.930272 -0.288000 1.321041 12 1 0 1.712004 0.223525 1.851609 13 1 0 1.136496 -1.316392 1.096361 14 6 0 -1.398952 -0.427808 0.707803 15 1 0 -1.331326 -1.456052 0.415026 16 1 0 -2.397344 -0.040929 0.791417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076013 0.000000 3 C 1.378832 2.105730 0.000000 4 H 2.127479 2.423715 1.073973 0.000000 5 H 2.126050 3.052683 1.071270 1.810182 0.000000 6 C 1.382150 2.114490 2.420657 3.383783 2.710112 7 H 2.135533 3.062170 2.726910 3.778593 2.578552 8 H 2.130109 2.431689 3.382901 4.252326 3.767399 9 C 2.946266 3.630118 2.787383 3.563041 2.834136 10 H 3.629022 4.469801 3.277226 4.091276 2.954859 11 C 2.803573 3.331159 3.278972 4.153485 3.517395 12 H 3.563596 4.149500 4.118642 5.076005 4.182266 13 H 2.879732 3.046900 3.575626 4.293906 4.086477 14 C 2.763276 3.257062 2.200001 2.608757 2.521959 15 H 2.803925 2.925924 2.515444 2.673637 3.183533 16 H 3.523901 4.056682 2.580803 2.733487 2.652749 6 7 8 9 10 6 C 0.000000 7 H 1.072564 0.000000 8 H 1.074444 1.807949 0.000000 9 C 2.799331 2.880804 3.559693 0.000000 10 H 3.327269 3.048080 4.147215 1.076043 0.000000 11 C 2.199996 2.500821 2.593341 1.380283 2.114360 12 H 2.593264 2.603110 2.765185 2.130577 2.435477 13 H 2.497707 3.147315 2.600357 2.132169 3.061174 14 C 3.255223 3.559529 4.095498 1.378134 2.106625 15 H 3.489912 4.067580 4.153429 2.126263 3.054260 16 H 4.121163 4.268950 5.046201 2.128603 2.427239 11 12 13 14 15 11 C 0.000000 12 H 1.074367 0.000000 13 H 1.072660 1.809131 0.000000 14 C 2.412652 3.377954 2.714600 0.000000 15 H 2.701857 3.761197 2.563955 1.071250 0.000000 16 H 3.378546 4.252138 3.769326 1.073989 1.811253 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 1.437640 -0.047809 -0.299685 2 1 0 1.807542 -0.035750 -1.310047 3 6 0 1.119918 1.162733 0.278950 4 1 0 1.463242 2.075604 -0.170732 5 1 0 0.932283 1.217723 1.332226 6 6 0 1.019465 -1.255282 0.227076 7 1 0 0.854852 -1.359174 1.281828 8 1 0 1.258914 -2.170337 -0.282597 9 6 0 -1.444689 0.070996 0.299100 10 1 0 -1.810639 0.119054 1.309861 11 6 0 -1.131773 -1.166986 -0.224987 12 1 0 -1.445273 -2.059530 0.284276 13 1 0 -0.972543 -1.282261 -1.279481 14 6 0 -1.006206 1.241749 -0.280835 15 1 0 -0.807843 1.275839 -1.333007 16 1 0 -1.246665 2.186429 0.169956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5646710 3.6630511 2.3281909 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 227.7751431788 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= 1.10D-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_frzn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000076 -0.002481 0.003306 Ang= -0.47 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=4724521. 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) = -231.614892624 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0021 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 0.002635109 -0.000356126 -0.000551514 2 1 0.000681523 -0.000240719 0.000363711 3 6 -0.002129137 -0.004173343 0.010155157 4 1 -0.000655660 -0.000312550 0.000670719 5 1 -0.000378225 0.001115260 0.000662012 6 6 -0.002241904 -0.003463667 0.010839275 7 1 -0.001087608 0.000342888 -0.000475439 8 1 0.000083744 0.000259544 -0.000457417 9 6 0.000690624 0.002168995 -0.000386252 10 1 0.000678049 0.000082058 0.000138677 11 6 0.004588406 0.002687263 -0.011152344 12 1 -0.000149709 -0.000442575 0.000635441 13 1 -0.000781382 -0.000314657 0.000141284 14 6 -0.001287728 0.004472121 -0.010983280 15 1 -0.000190746 -0.001122430 -0.000261413 16 1 -0.000455357 -0.000702062 0.000661385 ------------------------------------------------------------------- Cartesian Forces: Max 0.011152344 RMS 0.003466635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011137466 RMS 0.001840241 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 DE= -5.84D-04 DEPred=-5.07D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 1.4270D+00 7.8909D-01 Trust test= 1.15D+00 RLast= 2.63D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00795 0.01649 0.02248 0.02277 0.02299 Eigenvalues --- 0.02666 0.02877 0.03550 0.04126 0.04244 Eigenvalues --- 0.05214 0.05513 0.05946 0.09388 0.09486 Eigenvalues --- 0.13607 0.14732 0.14957 0.15596 0.15752 Eigenvalues --- 0.16001 0.16029 0.16205 0.16913 0.30044 Eigenvalues --- 0.32037 0.32956 0.33992 0.35053 0.36533 Eigenvalues --- 0.36537 0.36753 0.36951 0.36985 0.37227 Eigenvalues --- 0.43137 0.46999 0.47582 0.55096 0.79662 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.64685851D-04 EMin= 7.94926688D-03 Quartic linear search produced a step of 0.23891. Iteration 1 RMS(Cart)= 0.01689286 RMS(Int)= 0.00020422 Iteration 2 RMS(Cart)= 0.00020637 RMS(Int)= 0.00011656 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011656 Iteration 1 RMS(Cart)= 0.00002906 RMS(Int)= 0.00002833 Iteration 2 RMS(Cart)= 0.00001204 RMS(Int)= 0.00003152 Iteration 3 RMS(Cart)= 0.00000712 RMS(Int)= 0.00003593 Iteration 4 RMS(Cart)= 0.00000428 RMS(Int)= 0.00003920 Iteration 5 RMS(Cart)= 0.00000258 RMS(Int)= 0.00004134 Iteration 6 RMS(Cart)= 0.00000155 RMS(Int)= 0.00004268 Iteration 7 RMS(Cart)= 0.00000093 RMS(Int)= 0.00004350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 0.00014 -0.00012 0.00030 0.00018 2.03355 R2 2.60562 0.00106 -0.00434 0.00300 -0.00131 2.60430 R3 2.61188 -0.00247 0.00369 0.00032 0.00397 2.61586 R4 2.02951 0.00027 -0.00008 0.00047 0.00039 2.02991 R5 2.02441 0.00129 -0.00050 0.00243 0.00194 2.02635 R6 4.15740 -0.01114 0.00000 0.00000 0.00000 4.15740 R7 2.02685 0.00028 0.00049 0.00061 0.00114 2.02799 R8 2.03040 0.00018 0.00011 -0.00024 -0.00010 2.03031 R9 4.15739 -0.00573 0.00000 0.00000 0.00000 4.15739 R10 4.71998 -0.00230 0.01880 0.00814 0.02704 4.74702 R11 4.72587 -0.00191 0.01806 0.00685 0.02502 4.75089 R12 4.91917 -0.00075 0.02905 0.02869 0.05783 4.97700 R13 4.91396 -0.00043 0.03090 0.03144 0.06243 4.97640 R14 2.03343 0.00002 -0.00007 0.00030 0.00023 2.03365 R15 2.60836 0.00302 0.00354 0.00235 0.00586 2.61421 R16 2.60430 0.00392 -0.00448 0.00405 -0.00039 2.60390 R17 2.03026 0.00063 0.00006 -0.00034 -0.00024 2.03002 R18 2.02703 0.00048 0.00051 0.00041 0.00098 2.02801 R19 2.02437 0.00114 -0.00047 0.00250 0.00203 2.02640 R20 2.02955 0.00022 -0.00003 0.00039 0.00036 2.02990 A1 2.05265 0.00152 0.00158 0.00443 0.00605 2.05870 A2 2.06197 0.00002 -0.00038 -0.00259 -0.00291 2.05906 A3 2.13807 -0.00175 -0.00104 -0.00224 -0.00340 2.13467 A4 2.09079 0.00070 0.00022 0.00332 0.00351 2.09430 A5 2.09212 0.00012 -0.00007 0.00302 0.00292 2.09504 A6 2.00869 -0.00031 -0.00017 -0.00070 -0.00090 2.00779 A7 2.10116 -0.00070 -0.00373 -0.00408 -0.00782 2.09334 A8 2.08956 -0.00025 0.00047 -0.00032 0.00020 2.08976 A9 1.75430 -0.00190 -0.00258 -0.00549 -0.00828 1.74601 A10 1.59165 -0.00215 -0.00550 -0.01320 -0.01870 1.57295 A11 2.00225 0.00063 -0.00086 0.00314 0.00201 2.00426 A12 2.05976 0.00219 0.00923 0.00540 0.01425 2.07401 A13 1.72605 0.00101 0.00259 0.00510 0.00762 1.73366 A14 1.35392 -0.00202 -0.01158 -0.00976 -0.02136 1.33256 A15 2.06442 -0.00242 -0.00042 -0.00332 -0.00370 2.06071 A16 2.05505 -0.00108 0.00158 0.00339 0.00500 2.06005 A17 2.12943 0.00377 -0.00107 0.00222 0.00102 2.13045 A18 1.75143 0.00003 -0.00305 -0.00284 -0.00608 1.74535 A19 1.72601 0.00014 0.00220 0.00421 0.00632 1.73232 A20 1.59104 -0.00082 -0.00571 -0.01161 -0.01731 1.57373 A21 2.05572 0.00181 0.00967 0.00633 0.01565 2.07137 A22 2.09322 -0.00076 0.00076 -0.00211 -0.00132 2.09190 A23 2.09822 0.00022 -0.00430 -0.00289 -0.00721 2.09101 A24 2.00426 -0.00015 -0.00031 0.00264 0.00205 2.00631 A25 1.35637 -0.00157 -0.01209 -0.01022 -0.02232 1.33405 A26 2.09355 0.00005 -0.00009 0.00235 0.00225 2.09580 A27 2.09367 0.00005 0.00072 0.00105 0.00177 2.09543 A28 2.01056 -0.00041 0.00002 -0.00234 -0.00232 2.00824 D1 -0.26158 0.00035 0.00063 0.00984 0.01043 -0.25116 D2 -2.93481 -0.00081 0.00071 -0.00352 -0.00286 -2.93767 D3 -3.13528 0.00121 -0.00004 0.01194 0.01196 -3.12332 D4 0.47468 0.00005 0.00004 -0.00141 -0.00134 0.47335 D5 2.90054 -0.00048 -0.00435 0.00586 0.00157 2.90211 D6 0.22571 0.00011 0.00648 0.00809 0.01445 0.24016 D7 -1.63623 0.00022 0.00485 0.00562 0.01058 -1.62565 D8 -1.22125 0.00037 0.00147 0.00130 0.00264 -1.21861 D9 -0.51031 -0.00113 -0.00340 0.00476 0.00135 -0.50896 D10 3.09805 -0.00053 0.00743 0.00699 0.01423 3.11228 D11 1.23611 -0.00042 0.00581 0.00452 0.01036 1.24646 D12 1.65109 -0.00028 0.00243 0.00020 0.00242 1.65351 D13 2.15579 -0.00066 0.00373 -0.00081 0.00250 2.15829 D14 -1.43054 -0.00143 -0.00624 -0.00369 -0.01007 -1.44061 D15 0.23874 0.00110 0.00661 0.01639 0.02315 0.26189 D16 -0.89761 -0.00133 -0.00719 -0.01905 -0.02630 -0.92391 D17 -3.04120 -0.00058 -0.00779 -0.01728 -0.02504 -3.06624 D18 -3.03821 -0.00082 -0.00775 -0.01867 -0.02639 -3.06459 D19 1.10139 -0.00006 -0.00834 -0.01690 -0.02513 1.07626 D20 -1.63572 0.00040 0.00509 0.00446 0.00967 -1.62605 D21 -1.22071 0.00028 0.00187 0.00007 0.00182 -1.21890 D22 0.22564 0.00032 0.00604 0.00692 0.01285 0.23848 D23 2.90769 -0.00144 -0.00413 0.00174 -0.00230 2.90539 D24 1.22113 0.00126 0.00573 0.01421 0.01996 1.24110 D25 1.63614 0.00114 0.00251 0.00983 0.01211 1.64825 D26 3.08248 0.00118 0.00668 0.01668 0.02314 3.10563 D27 -0.51865 -0.00059 -0.00349 0.01150 0.00800 -0.51065 D28 -2.94280 0.00039 0.00079 0.00016 0.00092 -2.94187 D29 -0.25396 -0.00050 0.00241 0.00222 0.00461 -0.24935 D30 0.48208 -0.00025 0.00046 -0.00850 -0.00802 0.47406 D31 -3.11226 -0.00114 0.00208 -0.00644 -0.00434 -3.11660 D32 0.23968 0.00069 0.00659 0.01591 0.02266 0.26234 D33 2.15034 0.00117 0.00334 0.00269 0.00560 2.15594 D34 -1.42860 -0.00067 -0.00603 -0.00334 -0.00954 -1.43814 Item Value Threshold Converged? Maximum Force 0.003931 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.058365 0.001800 NO RMS Displacement 0.016979 0.001200 NO Predicted change in Energy=-1.550773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353430 -0.157366 -1.417692 2 1 0 0.488090 -1.126939 -1.864685 3 6 0 -0.931139 0.328479 -1.303228 4 1 0 -1.731039 -0.134164 -1.850939 5 1 0 -1.095308 1.355068 -1.040582 6 6 0 1.415888 0.388314 -0.717997 7 1 0 1.403515 1.427395 -0.449959 8 1 0 2.395998 -0.040360 -0.817714 9 6 0 -0.371148 0.156582 1.418269 10 1 0 -0.534544 1.124979 1.858310 11 6 0 0.930586 -0.299981 1.314418 12 1 0 1.715514 0.194290 1.856242 13 1 0 1.117368 -1.332199 1.087812 14 6 0 -1.405950 -0.416543 0.711592 15 1 0 -1.350277 -1.446128 0.417094 16 1 0 -2.400984 -0.021428 0.799059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076108 0.000000 3 C 1.378139 2.108954 0.000000 4 H 2.129144 2.431116 1.074181 0.000000 5 H 2.128030 3.057230 1.072296 1.810702 0.000000 6 C 1.384253 2.114638 2.419630 3.385216 2.710125 7 H 2.133226 3.060078 2.717774 3.771822 2.568693 8 H 2.132076 2.432471 3.382545 4.255442 3.766445 9 C 2.943850 3.628155 2.783826 3.552683 2.829615 10 H 3.628374 4.469631 3.284360 4.095798 2.961582 11 C 2.796046 3.314567 3.273080 4.138988 3.519865 12 H 3.563367 4.134914 4.123716 5.072455 4.199966 13 H 2.870782 3.025783 3.559678 4.264384 4.080122 14 C 2.774246 3.275554 2.200001 2.598458 2.511018 15 H 2.816020 2.947540 2.506874 2.647679 3.168048 16 H 3.538257 4.082210 2.588917 2.735695 2.642690 6 7 8 9 10 6 C 0.000000 7 H 1.073167 0.000000 8 H 1.074393 1.809578 0.000000 9 C 2.794787 2.873094 3.563076 0.000000 10 H 3.314245 3.029131 4.136085 1.076163 0.000000 11 C 2.199995 2.514063 2.600158 1.383382 2.114931 12 H 2.598871 2.633715 2.769145 2.132464 2.434943 13 H 2.512016 3.172062 2.633396 2.131045 3.059445 14 C 3.264090 3.555615 4.115228 1.377926 2.109644 15 H 3.507888 4.073363 4.187543 2.128315 3.058286 16 H 4.127694 4.258327 5.062149 2.129634 2.433075 11 12 13 14 15 11 C 0.000000 12 H 1.074239 0.000000 13 H 1.073178 1.810644 0.000000 14 C 2.415861 3.380366 2.710554 0.000000 15 H 2.705768 3.763136 2.559710 1.072322 0.000000 16 H 3.382682 4.255552 3.765674 1.074178 1.810981 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 1.438904 -0.014210 -0.301922 2 1 0 1.806523 -0.006099 -1.313258 3 6 0 1.088039 1.190691 0.267616 4 1 0 1.393961 2.111666 -0.192907 5 1 0 0.898173 1.251297 1.321227 6 6 0 1.052704 -1.228511 0.238890 7 1 0 0.892875 -1.317271 1.296370 8 1 0 1.326678 -2.142799 -0.254401 9 6 0 -1.441966 0.029842 0.302149 10 1 0 -1.809402 0.051320 1.313413 11 6 0 -1.094644 -1.195295 -0.238362 12 1 0 -1.395088 -2.101562 0.253983 13 1 0 -0.935209 -1.285930 -1.295754 14 6 0 -1.045512 1.219882 -0.268211 15 1 0 -0.849384 1.272215 -1.321145 16 1 0 -1.314276 2.152764 0.191522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5588135 3.6645472 2.3281865 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 227.7039855116 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= 1.10D-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_frzn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.000374 -0.000235 -0.013630 Ang= -1.56 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=4724521. 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) = -231.615093851 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0021 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 0.002651317 0.000032499 -0.000084515 2 1 0.000073319 -0.000095322 0.000233937 3 6 -0.002838370 -0.003331416 0.009491890 4 1 -0.000182380 -0.000070918 0.000169891 5 1 0.000140274 0.000438743 -0.000066497 6 6 -0.003600506 -0.003956972 0.010978536 7 1 -0.000573914 -0.000192378 0.000153611 8 1 0.000031830 0.000102375 -0.000014346 9 6 0.001679455 0.000747481 0.000526848 10 1 0.000142368 -0.000024326 -0.000150305 11 6 0.002453149 0.003596011 -0.011841514 12 1 0.000050984 -0.000225577 0.000214578 13 1 -0.000152460 0.000196860 -0.000220806 14 6 0.000249461 0.003465854 -0.010120125 15 1 0.000031995 -0.000424928 0.000440182 16 1 -0.000156522 -0.000257986 0.000288634 ------------------------------------------------------------------- Cartesian Forces: Max 0.011841514 RMS 0.003367475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009949139 RMS 0.001507827 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.01D-04 DEPred=-1.55D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.4270D+00 3.9714D-01 Trust test= 1.30D+00 RLast= 1.32D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00655 0.01719 0.02249 0.02276 0.02340 Eigenvalues --- 0.02661 0.02910 0.03573 0.04105 0.04199 Eigenvalues --- 0.05276 0.05501 0.06029 0.09354 0.09477 Eigenvalues --- 0.13694 0.14669 0.14886 0.15610 0.15961 Eigenvalues --- 0.16001 0.16060 0.16344 0.16971 0.29927 Eigenvalues --- 0.31952 0.32545 0.33810 0.34900 0.36532 Eigenvalues --- 0.36536 0.36753 0.36899 0.36953 0.37140 Eigenvalues --- 0.43261 0.47569 0.47599 0.54863 0.72146 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.54986576D-05 EMin= 6.55022138D-03 Quartic linear search produced a step of 0.45072. Iteration 1 RMS(Cart)= 0.01648147 RMS(Int)= 0.00021301 Iteration 2 RMS(Cart)= 0.00018385 RMS(Int)= 0.00011060 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011060 Iteration 1 RMS(Cart)= 0.00003300 RMS(Int)= 0.00003116 Iteration 2 RMS(Cart)= 0.00001347 RMS(Int)= 0.00003466 Iteration 3 RMS(Cart)= 0.00000794 RMS(Int)= 0.00003951 Iteration 4 RMS(Cart)= 0.00000477 RMS(Int)= 0.00004310 Iteration 5 RMS(Cart)= 0.00000287 RMS(Int)= 0.00004543 Iteration 6 RMS(Cart)= 0.00000172 RMS(Int)= 0.00004689 Iteration 7 RMS(Cart)= 0.00000104 RMS(Int)= 0.00004779 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00004834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03355 0.00000 0.00008 -0.00025 -0.00017 2.03338 R2 2.60430 0.00087 -0.00059 0.00167 0.00112 2.60543 R3 2.61586 -0.00198 0.00179 -0.00301 -0.00126 2.61460 R4 2.02991 0.00008 0.00018 0.00014 0.00031 2.03022 R5 2.02635 0.00038 0.00087 -0.00026 0.00061 2.02696 R6 4.15740 -0.00995 0.00000 0.00000 0.00000 4.15740 R7 2.02799 0.00021 0.00051 -0.00095 -0.00041 2.02758 R8 2.03031 0.00045 -0.00004 0.00014 0.00016 2.03047 R9 4.15739 -0.00577 0.00000 0.00000 0.00000 4.15739 R10 4.74702 -0.00222 0.01219 -0.00547 0.00682 4.75384 R11 4.75089 -0.00214 0.01128 -0.00663 0.00474 4.75563 R12 4.97700 -0.00114 0.02607 0.00531 0.03150 5.00850 R13 4.97640 -0.00107 0.02814 0.00472 0.03299 5.00938 R14 2.03365 -0.00010 0.00010 -0.00041 -0.00030 2.03335 R15 2.61421 0.00024 0.00264 -0.00239 0.00021 2.61442 R16 2.60390 0.00191 -0.00018 0.00157 0.00143 2.60533 R17 2.03002 0.00065 -0.00011 0.00033 0.00029 2.03031 R18 2.02801 0.00028 0.00044 -0.00094 -0.00048 2.02753 R19 2.02640 0.00029 0.00091 -0.00039 0.00052 2.02692 R20 2.02990 0.00007 0.00016 0.00012 0.00028 2.03018 A1 2.05870 0.00061 0.00273 0.00173 0.00450 2.06320 A2 2.05906 0.00025 -0.00131 0.00197 0.00072 2.05978 A3 2.13467 -0.00093 -0.00153 -0.00457 -0.00625 2.12842 A4 2.09430 0.00032 0.00158 0.00087 0.00243 2.09673 A5 2.09504 -0.00036 0.00131 -0.00357 -0.00227 2.09277 A6 2.00779 0.00004 -0.00041 -0.00050 -0.00093 2.00686 A7 2.09334 -0.00059 -0.00352 -0.00126 -0.00477 2.08857 A8 2.08976 -0.00003 0.00009 0.00293 0.00312 2.09288 A9 1.74601 -0.00107 -0.00373 -0.00111 -0.00504 1.74097 A10 1.57295 -0.00120 -0.00843 -0.00745 -0.01592 1.55703 A11 2.00426 0.00012 0.00091 0.00090 0.00174 2.00600 A12 2.07401 0.00196 0.00642 -0.00157 0.00444 2.07845 A13 1.73366 0.00055 0.00343 -0.00115 0.00218 1.73585 A14 1.33256 -0.00175 -0.00963 -0.00269 -0.01242 1.32014 A15 2.06071 -0.00076 -0.00167 0.00112 -0.00048 2.06023 A16 2.06005 -0.00043 0.00225 0.00105 0.00334 2.06339 A17 2.13045 0.00130 0.00046 -0.00295 -0.00263 2.12781 A18 1.74535 -0.00038 -0.00274 -0.00102 -0.00396 1.74140 A19 1.73232 0.00024 0.00285 -0.00050 0.00224 1.73456 A20 1.57373 -0.00080 -0.00780 -0.00808 -0.01592 1.55781 A21 2.07137 0.00187 0.00705 -0.00079 0.00589 2.07726 A22 2.09190 -0.00026 -0.00059 0.00194 0.00145 2.09335 A23 2.09101 -0.00010 -0.00325 0.00019 -0.00304 2.08797 A24 2.00631 -0.00028 0.00092 -0.00021 0.00064 2.00696 A25 1.33405 -0.00158 -0.01006 -0.00302 -0.01318 1.32087 A26 2.09580 -0.00048 0.00101 -0.00461 -0.00361 2.09219 A27 2.09543 0.00013 0.00080 0.00043 0.00121 2.09664 A28 2.00824 0.00004 -0.00105 -0.00063 -0.00169 2.00655 D1 -0.25116 0.00004 0.00470 0.00187 0.00652 -0.24463 D2 -2.93767 0.00003 -0.00129 0.01001 0.00866 -2.92900 D3 -3.12332 0.00030 0.00539 0.00527 0.01071 -3.11262 D4 0.47335 0.00029 -0.00060 0.01341 0.01285 0.48620 D5 2.90211 -0.00076 0.00071 0.01201 0.01280 2.91492 D6 0.24016 0.00037 0.00651 0.00574 0.01212 0.25228 D7 -1.62565 0.00041 0.00477 0.00681 0.01166 -1.61400 D8 -1.21861 0.00057 0.00119 0.00442 0.00550 -1.21311 D9 -0.50896 -0.00097 0.00061 0.00857 0.00918 -0.49978 D10 3.11228 0.00016 0.00641 0.00231 0.00849 3.12077 D11 1.24646 0.00020 0.00467 0.00337 0.00803 1.25450 D12 1.65351 0.00036 0.00109 0.00098 0.00188 1.65538 D13 2.15829 0.00014 0.00113 0.00119 0.00189 2.16019 D14 -1.44061 -0.00097 -0.00454 0.00774 0.00303 -1.43758 D15 0.26189 0.00071 0.01044 0.01378 0.02414 0.28603 D16 -0.92391 -0.00054 -0.01185 -0.01538 -0.02723 -0.95114 D17 -3.06624 -0.00022 -0.01129 -0.01696 -0.02825 -3.09449 D18 -3.06459 -0.00036 -0.01189 -0.01778 -0.02968 -3.09427 D19 1.07626 -0.00004 -0.01133 -0.01936 -0.03069 1.04557 D20 -1.62605 0.00054 0.00436 0.00823 0.01268 -1.61337 D21 -1.21890 0.00057 0.00082 0.00569 0.00637 -1.21252 D22 0.23848 0.00049 0.00579 0.00765 0.01331 0.25179 D23 2.90539 -0.00111 -0.00104 0.01216 0.01124 2.91663 D24 1.24110 0.00087 0.00900 0.00517 0.01416 1.25526 D25 1.64825 0.00090 0.00546 0.00263 0.00786 1.65610 D26 3.10563 0.00083 0.01043 0.00459 0.01479 3.12042 D27 -0.51065 -0.00077 0.00360 0.00910 0.01272 -0.49793 D28 -2.94187 0.00057 0.00042 0.01517 0.01554 -2.92633 D29 -0.24935 -0.00022 0.00208 0.00282 0.00486 -0.24449 D30 0.47406 0.00028 -0.00361 0.01821 0.01463 0.48870 D31 -3.11660 -0.00051 -0.00195 0.00587 0.00396 -3.11264 D32 0.26234 0.00052 0.01021 0.01354 0.02371 0.28605 D33 2.15594 0.00080 0.00252 0.00187 0.00397 2.15991 D34 -1.43814 -0.00072 -0.00430 0.00672 0.00227 -1.43587 Item Value Threshold Converged? Maximum Force 0.002011 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.056770 0.001800 NO RMS Displacement 0.016507 0.001200 NO Predicted change in Energy=-6.112629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361443 -0.158876 -1.419507 2 1 0 0.507455 -1.128729 -1.862093 3 6 0 -0.927081 0.318171 -1.305332 4 1 0 -1.727021 -0.154663 -1.844541 5 1 0 -1.096098 1.347208 -1.054272 6 6 0 1.413993 0.399790 -0.716412 7 1 0 1.379907 1.437197 -0.444663 8 1 0 2.402177 -0.010318 -0.815449 9 6 0 -0.367686 0.159071 1.417876 10 1 0 -0.518330 1.128867 1.858991 11 6 0 0.928765 -0.311285 1.308165 12 1 0 1.720436 0.165839 1.855820 13 1 0 1.100293 -1.343305 1.070090 14 6 0 -1.410154 -0.406522 0.714930 15 1 0 -1.366692 -1.441046 0.435037 16 1 0 -2.401406 -0.001398 0.801362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076019 0.000000 3 C 1.378733 2.112202 0.000000 4 H 2.131279 2.437620 1.074347 0.000000 5 H 2.127465 3.058467 1.072620 1.810581 0.000000 6 C 1.383586 2.114419 2.415391 3.383202 2.704127 7 H 2.129563 3.058473 2.704656 3.761207 2.551533 8 H 2.133437 2.436449 3.381103 4.257951 3.760032 9 C 2.946771 3.630771 2.784618 3.548180 2.837916 10 H 3.630541 4.471626 3.291997 4.101771 2.978018 11 C 2.790210 3.300947 3.266611 4.125201 3.525872 12 H 3.560908 4.119479 4.126189 5.067578 4.218665 13 H 2.854271 2.999200 3.537425 4.231034 4.071352 14 C 2.784907 3.292394 2.200000 2.591280 2.510832 15 H 2.840730 2.981070 2.513363 2.642176 3.172637 16 H 3.548294 4.101992 2.591123 2.734792 2.639308 6 7 8 9 10 6 C 0.000000 7 H 1.072951 0.000000 8 H 1.074480 1.810475 0.000000 9 C 2.790611 2.856000 3.562102 0.000000 10 H 3.301231 3.000866 4.120648 1.076002 0.000000 11 C 2.199997 2.516570 2.602165 1.383494 2.114600 12 H 2.600965 2.650384 2.762514 2.133563 2.437110 13 H 2.515626 3.178656 2.650851 2.129096 3.058421 14 C 3.267214 3.539548 4.127094 1.378683 2.112260 15 H 3.527991 4.074551 4.220791 2.127054 3.058074 16 H 4.125755 4.233257 5.068389 2.131163 2.437632 11 12 13 14 15 11 C 0.000000 12 H 1.074391 0.000000 13 H 1.072924 1.810929 0.000000 14 C 2.414858 3.380801 2.702969 0.000000 15 H 2.703300 3.759131 2.549286 1.072599 0.000000 16 H 3.382737 4.257866 3.759630 1.074326 1.810363 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 1.441594 0.005588 -0.304370 2 1 0 1.807242 0.008662 -1.316352 3 6 0 1.067331 1.207919 0.257087 4 1 0 1.347030 2.132790 -0.212597 5 1 0 0.886878 1.272178 1.312464 6 6 0 1.073397 -1.207454 0.249948 7 1 0 0.906452 -1.279276 1.307396 8 1 0 1.367080 -2.125093 -0.225652 9 6 0 -1.441539 0.000689 0.304714 10 1 0 -1.806893 0.002467 1.316788 11 6 0 -1.068998 -1.210662 -0.250171 12 1 0 -1.358422 -2.129765 0.225015 13 1 0 -0.900768 -1.280446 -1.307524 14 6 0 -1.071739 1.204184 -0.257082 15 1 0 -0.894378 1.268827 -1.312939 16 1 0 -1.354496 2.128082 0.212638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5642658 3.6612458 2.3294684 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 227.7145723622 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= 1.10D-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_frzn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.000185 -0.000211 -0.008968 Ang= -1.03 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=4724521. 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) = -231.615161826 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0022 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 0.001854281 -0.000118825 0.000574313 2 1 -0.000187749 -0.000052236 0.000129120 3 6 -0.003677396 -0.003560972 0.009392621 4 1 0.000176571 0.000129889 -0.000267990 5 1 0.000074628 0.000160073 0.000096180 6 6 -0.003131002 -0.004091433 0.010631720 7 1 -0.000088792 -0.000035971 0.000325520 8 1 -0.000121604 0.000000797 0.000177691 9 6 0.001918806 0.000303496 0.000391628 10 1 -0.000077252 0.000060666 -0.000219718 11 6 0.002067013 0.004105070 -0.011044701 12 1 0.000001394 -0.000059816 -0.000123710 13 1 0.000154213 0.000014977 -0.000224053 14 6 0.000868436 0.003378860 -0.009900677 15 1 0.000152784 -0.000139193 -0.000245016 16 1 0.000015669 -0.000095381 0.000307075 ------------------------------------------------------------------- Cartesian Forces: Max 0.011044701 RMS 0.003277921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010249094 RMS 0.001493002 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -6.80D-05 DEPred=-6.11D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.4270D+00 3.0790D-01 Trust test= 1.11D+00 RLast= 1.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00658 0.01552 0.02270 0.02276 0.02318 Eigenvalues --- 0.02673 0.02943 0.03590 0.04121 0.04348 Eigenvalues --- 0.05290 0.05470 0.05902 0.09381 0.09502 Eigenvalues --- 0.13738 0.14644 0.15091 0.15602 0.15979 Eigenvalues --- 0.16007 0.16055 0.16284 0.17194 0.29901 Eigenvalues --- 0.31720 0.32426 0.33648 0.34766 0.36521 Eigenvalues --- 0.36539 0.36737 0.36787 0.36952 0.37127 Eigenvalues --- 0.40901 0.47572 0.47688 0.54173 0.74756 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.82031952D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07708 -0.07708 Iteration 1 RMS(Cart)= 0.00475355 RMS(Int)= 0.00001733 Iteration 2 RMS(Cart)= 0.00001400 RMS(Int)= 0.00001012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001012 Iteration 1 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00003 -0.00001 -0.00012 -0.00014 2.03325 R2 2.60543 0.00112 0.00009 0.00325 0.00334 2.60877 R3 2.61460 -0.00061 -0.00010 -0.00157 -0.00168 2.61292 R4 2.03022 -0.00005 0.00002 -0.00003 0.00000 2.03022 R5 2.02696 0.00016 0.00005 0.00065 0.00070 2.02766 R6 4.15740 -0.01025 0.00000 0.00000 0.00000 4.15740 R7 2.02758 0.00053 -0.00003 0.00014 0.00011 2.02770 R8 2.03047 0.00051 0.00001 -0.00028 -0.00027 2.03020 R9 4.15739 -0.00580 0.00000 0.00000 0.00000 4.15739 R10 4.75384 -0.00215 0.00053 -0.00320 -0.00266 4.75118 R11 4.75563 -0.00219 0.00037 -0.00394 -0.00357 4.75206 R12 5.00850 -0.00123 0.00243 -0.00157 0.00087 5.00937 R13 5.00938 -0.00128 0.00254 -0.00281 -0.00025 5.00913 R14 2.03335 -0.00002 -0.00002 -0.00011 -0.00014 2.03321 R15 2.61442 -0.00056 0.00002 -0.00119 -0.00118 2.61325 R16 2.60533 0.00123 0.00011 0.00356 0.00368 2.60901 R17 2.03031 0.00052 0.00002 -0.00022 -0.00019 2.03011 R18 2.02753 0.00053 -0.00004 0.00011 0.00007 2.02761 R19 2.02692 0.00020 0.00004 0.00075 0.00079 2.02771 R20 2.03018 -0.00003 0.00002 0.00004 0.00006 2.03024 A1 2.06320 -0.00051 0.00035 -0.00116 -0.00081 2.06239 A2 2.05978 -0.00017 0.00006 0.00019 0.00025 2.06003 A3 2.12842 0.00071 -0.00048 0.00126 0.00076 2.12919 A4 2.09673 -0.00016 0.00019 -0.00094 -0.00076 2.09597 A5 2.09277 -0.00009 -0.00018 -0.00174 -0.00193 2.09084 A6 2.00686 0.00013 -0.00007 -0.00035 -0.00043 2.00644 A7 2.08857 -0.00020 -0.00037 0.00071 0.00034 2.08890 A8 2.09288 -0.00008 0.00024 0.00084 0.00108 2.09397 A9 1.74097 -0.00080 -0.00039 -0.00216 -0.00256 1.73841 A10 1.55703 -0.00099 -0.00123 -0.00347 -0.00471 1.55232 A11 2.00600 -0.00022 0.00013 0.00091 0.00104 2.00704 A12 2.07845 0.00188 0.00034 -0.00163 -0.00132 2.07713 A13 1.73585 0.00040 0.00017 -0.00090 -0.00074 1.73510 A14 1.32014 -0.00162 -0.00096 0.00061 -0.00035 1.31978 A15 2.06023 -0.00021 -0.00004 -0.00027 -0.00030 2.05993 A16 2.06339 -0.00054 0.00026 -0.00159 -0.00133 2.06206 A17 2.12781 0.00078 -0.00020 0.00255 0.00233 2.13014 A18 1.74140 -0.00081 -0.00030 -0.00170 -0.00202 1.73937 A19 1.73456 0.00043 0.00017 -0.00003 0.00013 1.73469 A20 1.55781 -0.00103 -0.00123 -0.00339 -0.00462 1.55319 A21 2.07726 0.00191 0.00045 -0.00110 -0.00068 2.07658 A22 2.09335 -0.00009 0.00011 0.00036 0.00048 2.09383 A23 2.08797 -0.00016 -0.00023 0.00126 0.00102 2.08899 A24 2.00696 -0.00028 0.00005 0.00003 0.00007 2.00703 A25 1.32087 -0.00162 -0.00102 0.00043 -0.00059 1.32028 A26 2.09219 0.00002 -0.00028 -0.00081 -0.00109 2.09110 A27 2.09664 -0.00017 0.00009 -0.00089 -0.00081 2.09583 A28 2.00655 0.00011 -0.00013 -0.00003 -0.00017 2.00638 D1 -0.24463 -0.00024 0.00050 -0.00524 -0.00474 -0.24937 D2 -2.92900 0.00003 0.00067 0.00236 0.00302 -2.92598 D3 -3.11262 -0.00036 0.00083 -0.00648 -0.00565 -3.11826 D4 0.48620 -0.00009 0.00099 0.00112 0.00212 0.48832 D5 2.91492 -0.00102 0.00099 0.00623 0.00723 2.92214 D6 0.25228 0.00024 0.00093 0.00023 0.00115 0.25342 D7 -1.61400 0.00031 0.00090 0.00243 0.00333 -1.61066 D8 -1.21311 0.00050 0.00042 0.00218 0.00260 -1.21051 D9 -0.49978 -0.00095 0.00071 0.00726 0.00797 -0.49180 D10 3.12077 0.00031 0.00065 0.00126 0.00189 3.12266 D11 1.25450 0.00038 0.00062 0.00346 0.00408 1.25858 D12 1.65538 0.00057 0.00014 0.00322 0.00335 1.65873 D13 2.16019 0.00034 0.00015 -0.00274 -0.00263 2.15756 D14 -1.43758 -0.00083 0.00023 0.00296 0.00319 -1.43440 D15 0.28603 0.00042 0.00186 0.00277 0.00462 0.29064 D16 -0.95114 -0.00044 -0.00210 -0.00396 -0.00605 -0.95720 D17 -3.09449 -0.00023 -0.00218 -0.00380 -0.00598 -3.10047 D18 -3.09427 -0.00023 -0.00229 -0.00390 -0.00619 -3.10045 D19 1.04557 -0.00002 -0.00237 -0.00374 -0.00611 1.03945 D20 -1.61337 0.00028 0.00098 0.00081 0.00180 -1.61158 D21 -1.21252 0.00047 0.00049 0.00051 0.00099 -1.21153 D22 0.25179 0.00025 0.00103 -0.00021 0.00080 0.25259 D23 2.91663 -0.00108 0.00087 0.00367 0.00455 2.92117 D24 1.25526 0.00034 0.00109 0.00345 0.00454 1.25979 D25 1.65610 0.00052 0.00061 0.00315 0.00373 1.65984 D26 3.12042 0.00030 0.00114 0.00242 0.00354 3.12396 D27 -0.49793 -0.00103 0.00098 0.00631 0.00729 -0.49064 D28 -2.92633 -0.00014 0.00120 -0.00249 -0.00130 -2.92763 D29 -0.24449 -0.00022 0.00037 -0.00677 -0.00640 -0.25088 D30 0.48870 -0.00025 0.00113 -0.00533 -0.00420 0.48450 D31 -3.11264 -0.00033 0.00030 -0.00961 -0.00930 -3.12194 D32 0.28605 0.00041 0.00183 0.00272 0.00454 0.29059 D33 2.15991 0.00034 0.00031 -0.00184 -0.00157 2.15834 D34 -1.43587 -0.00088 0.00017 0.00193 0.00209 -1.43378 Item Value Threshold Converged? Maximum Force 0.001254 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.018057 0.001800 NO RMS Displacement 0.004752 0.001200 NO Predicted change in Energy=-1.697288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363628 -0.159763 -1.417727 2 1 0 0.511714 -1.130196 -1.858175 3 6 0 -0.927847 0.315042 -1.306204 4 1 0 -1.724664 -0.158651 -1.849267 5 1 0 -1.097691 1.345521 -1.060085 6 6 0 1.414020 0.402492 -0.716013 7 1 0 1.374815 1.438815 -0.440605 8 1 0 2.403627 -0.004077 -0.813898 9 6 0 -0.365456 0.159751 1.416529 10 1 0 -0.513293 1.129616 1.858267 11 6 0 0.929182 -0.313755 1.306832 12 1 0 1.722138 0.160068 1.855294 13 1 0 1.099118 -1.344973 1.064013 14 6 0 -1.413309 -0.403317 0.715748 15 1 0 -1.372015 -1.437962 0.434373 16 1 0 -2.403966 0.001390 0.810918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075948 0.000000 3 C 1.380502 2.113225 0.000000 4 H 2.132415 2.438312 1.074347 0.000000 5 H 2.128201 3.058807 1.072990 1.810645 0.000000 6 C 1.382699 2.113723 2.416674 3.383856 2.704881 7 H 2.129018 3.058474 2.704511 3.760718 2.550636 8 H 2.133177 2.436800 3.382739 4.258952 3.760485 9 C 2.943919 3.627269 2.784542 3.551655 2.841802 10 H 3.628171 4.468705 3.293821 4.107658 2.984110 11 C 2.786896 3.295167 3.266788 4.126490 3.530398 12 H 3.558160 4.113363 4.128135 5.070088 4.225656 13 H 2.846876 2.988370 3.533011 4.227092 4.071428 14 C 2.787210 3.295322 2.200001 2.595401 2.512297 15 H 2.841923 2.983108 2.509963 2.641213 3.171188 16 H 3.557022 4.111658 2.599905 2.750208 2.648339 6 7 8 9 10 6 C 0.000000 7 H 1.073011 0.000000 8 H 1.074338 1.811005 0.000000 9 C 2.788045 2.848420 3.559420 0.000000 10 H 3.296992 2.990881 4.115112 1.075930 0.000000 11 C 2.199995 2.514683 2.601420 1.382870 2.113796 12 H 2.601024 2.650846 2.759702 2.133205 2.436634 13 H 2.514217 3.176376 2.650716 2.129188 3.058480 14 C 3.270024 3.536134 4.131369 1.380629 2.113116 15 H 3.531664 4.072654 4.227255 2.128492 3.058975 16 H 4.131515 4.232221 5.074742 2.132456 2.438130 11 12 13 14 15 11 C 0.000000 12 H 1.074289 0.000000 13 H 1.072963 1.810919 0.000000 14 C 2.417575 3.383341 2.705604 0.000000 15 H 2.705649 3.761183 2.551783 1.073017 0.000000 16 H 3.384543 4.259183 3.761430 1.074359 1.810646 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 1.440286 0.009074 -0.304854 2 1 0 1.804570 0.011170 -1.317255 3 6 0 1.062554 1.213434 0.254271 4 1 0 1.342974 2.137441 -0.216680 5 1 0 0.886272 1.278892 1.310655 6 6 0 1.078086 -1.203190 0.252896 7 1 0 0.906271 -1.271665 1.309845 8 1 0 1.375248 -2.121387 -0.219132 9 6 0 -1.439778 -0.007001 0.304768 10 1 0 -1.805300 -0.009640 1.316702 11 6 0 -1.062899 -1.214926 -0.253095 12 1 0 -1.349461 -2.136554 0.218689 13 1 0 -0.889849 -1.281273 -1.309931 14 6 0 -1.077934 1.202602 -0.253860 15 1 0 -0.899684 1.270491 -1.309788 16 1 0 -1.372921 2.122563 0.216141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5588293 3.6636556 2.3290627 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 227.6784980462 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= 1.10D-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_frzn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000038 0.000000 -0.002039 Ang= -0.23 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615178256 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0022 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 0.000800746 0.000139528 0.000229286 2 1 -0.000126039 -0.000066056 0.000025466 3 6 -0.002763087 -0.003329539 0.009820215 4 1 0.000128902 -0.000008309 -0.000052727 5 1 0.000043332 -0.000081623 0.000052650 6 6 -0.003303008 -0.003883230 0.010355081 7 1 0.000034002 -0.000077387 0.000133270 8 1 -0.000068805 -0.000048125 0.000190596 9 6 0.000900359 -0.000278805 0.000408756 10 1 -0.000100805 0.000074423 -0.000077688 11 6 0.001592267 0.003912571 -0.010787396 12 1 0.000038122 0.000066072 -0.000164904 13 1 0.000073741 0.000049001 -0.000085253 14 6 0.002565306 0.003319427 -0.010060270 15 1 0.000050250 0.000067276 0.000132756 16 1 0.000134717 0.000144777 -0.000119838 ------------------------------------------------------------------- Cartesian Forces: Max 0.010787396 RMS 0.003238540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010850320 RMS 0.001493944 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.64D-05 DEPred=-1.70D-05 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 1.4270D+00 8.7333D-02 Trust test= 9.68D-01 RLast= 2.91D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00616 0.01306 0.02192 0.02276 0.02327 Eigenvalues --- 0.02700 0.03538 0.03598 0.04053 0.04362 Eigenvalues --- 0.05270 0.05545 0.06105 0.09393 0.09484 Eigenvalues --- 0.13780 0.14652 0.15504 0.15611 0.15874 Eigenvalues --- 0.16006 0.16082 0.16220 0.16902 0.29968 Eigenvalues --- 0.31388 0.32450 0.33570 0.34756 0.35836 Eigenvalues --- 0.36545 0.36562 0.36766 0.36956 0.37157 Eigenvalues --- 0.37505 0.47575 0.53934 0.55435 0.79625 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.00420218D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95271 0.10009 -0.05280 Iteration 1 RMS(Cart)= 0.00181758 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000616 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000616 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 0.00003 0.00000 0.00009 0.00008 2.03333 R2 2.60877 0.00021 -0.00010 0.00149 0.00139 2.61016 R3 2.61292 -0.00050 0.00001 -0.00231 -0.00230 2.61062 R4 2.03022 -0.00007 0.00002 -0.00013 -0.00011 2.03011 R5 2.02766 -0.00007 0.00000 0.00007 0.00007 2.02773 R6 4.15740 -0.01085 0.00000 0.00000 0.00000 4.15740 R7 2.02770 0.00036 -0.00003 -0.00036 -0.00039 2.02731 R8 2.03020 0.00058 0.00002 -0.00010 -0.00008 2.03013 R9 4.15739 -0.00544 0.00000 0.00000 0.00000 4.15739 R10 4.75118 -0.00188 0.00049 -0.00406 -0.00357 4.74762 R11 4.75206 -0.00199 0.00042 -0.00439 -0.00397 4.74809 R12 5.00937 -0.00117 0.00162 -0.00720 -0.00557 5.00381 R13 5.00913 -0.00122 0.00175 -0.00779 -0.00603 5.00310 R14 2.03321 0.00005 -0.00001 0.00011 0.00010 2.03331 R15 2.61325 -0.00114 0.00007 -0.00242 -0.00236 2.61089 R16 2.60901 -0.00023 -0.00010 0.00130 0.00120 2.61021 R17 2.03011 0.00053 0.00002 0.00000 0.00002 2.03013 R18 2.02761 0.00035 -0.00003 -0.00027 -0.00030 2.02731 R19 2.02771 -0.00010 -0.00001 0.00000 -0.00001 2.02770 R20 2.03024 -0.00008 0.00001 -0.00016 -0.00014 2.03010 A1 2.06239 -0.00018 0.00028 -0.00067 -0.00040 2.06200 A2 2.06003 0.00005 0.00003 0.00087 0.00090 2.06093 A3 2.12919 0.00015 -0.00037 -0.00040 -0.00077 2.12842 A4 2.09597 -0.00014 0.00016 -0.00072 -0.00055 2.09542 A5 2.09084 0.00002 -0.00003 0.00003 0.00000 2.09085 A6 2.00644 0.00010 -0.00003 0.00052 0.00050 2.00693 A7 2.08890 -0.00030 -0.00027 0.00101 0.00074 2.08964 A8 2.09397 0.00008 0.00011 0.00055 0.00067 2.09464 A9 1.73841 -0.00060 -0.00015 0.00072 0.00056 1.73897 A10 1.55232 -0.00070 -0.00062 0.00030 -0.00032 1.55200 A11 2.00704 -0.00031 0.00004 0.00015 0.00019 2.00723 A12 2.07713 0.00178 0.00030 -0.00198 -0.00170 2.07543 A13 1.73510 0.00026 0.00015 -0.00223 -0.00209 1.73302 A14 1.31978 -0.00150 -0.00064 0.00180 0.00116 1.32094 A15 2.05993 0.00033 -0.00001 0.00078 0.00078 2.06070 A16 2.06206 0.00017 0.00024 -0.00047 -0.00023 2.06183 A17 2.13014 -0.00054 -0.00025 -0.00084 -0.00110 2.12904 A18 1.73937 -0.00091 -0.00011 0.00012 0.00000 1.73937 A19 1.73469 0.00039 0.00011 -0.00180 -0.00169 1.73300 A20 1.55319 -0.00096 -0.00062 -0.00035 -0.00098 1.55221 A21 2.07658 0.00186 0.00034 -0.00179 -0.00147 2.07511 A22 2.09383 0.00013 0.00005 0.00051 0.00057 2.09440 A23 2.08899 -0.00035 -0.00021 0.00133 0.00112 2.09011 A24 2.00703 -0.00025 0.00003 -0.00011 -0.00009 2.00694 A25 1.32028 -0.00158 -0.00067 0.00167 0.00100 1.32128 A26 2.09110 -0.00008 -0.00014 -0.00058 -0.00072 2.09038 A27 2.09583 -0.00003 0.00010 -0.00076 -0.00066 2.09518 A28 2.00638 0.00013 -0.00008 0.00038 0.00030 2.00668 D1 -0.24937 -0.00002 0.00057 -0.00216 -0.00159 -0.25096 D2 -2.92598 0.00000 0.00031 -0.00190 -0.00159 -2.92757 D3 -3.11826 -0.00011 0.00083 -0.00145 -0.00061 -3.11887 D4 0.48832 -0.00009 0.00058 -0.00119 -0.00061 0.48771 D5 2.92214 -0.00105 0.00033 0.00287 0.00322 2.92536 D6 0.25342 0.00029 0.00059 -0.00125 -0.00068 0.25274 D7 -1.61066 0.00035 0.00046 0.00077 0.00124 -1.60943 D8 -1.21051 0.00052 0.00017 0.00106 0.00122 -1.20929 D9 -0.49180 -0.00100 0.00011 0.00194 0.00205 -0.48975 D10 3.12266 0.00035 0.00036 -0.00219 -0.00185 3.12081 D11 1.25858 0.00040 0.00023 -0.00016 0.00007 1.25864 D12 1.65873 0.00057 -0.00006 0.00012 0.00005 1.65878 D13 2.15756 0.00048 0.00022 0.00026 0.00046 2.15802 D14 -1.43440 -0.00070 0.00001 0.00428 0.00429 -1.43011 D15 0.29064 0.00031 0.00106 0.00060 0.00164 0.29228 D16 -0.95720 0.00000 -0.00115 -0.00133 -0.00248 -0.95968 D17 -3.10047 0.00002 -0.00121 -0.00135 -0.00256 -3.10304 D18 -3.10045 0.00002 -0.00127 -0.00144 -0.00272 -3.10317 D19 1.03945 0.00004 -0.00133 -0.00147 -0.00280 1.03665 D20 -1.61158 0.00037 0.00058 0.00192 0.00251 -1.60907 D21 -1.21153 0.00058 0.00029 0.00218 0.00246 -1.20908 D22 0.25259 0.00029 0.00067 0.00001 0.00067 0.25326 D23 2.92117 -0.00090 0.00038 0.00410 0.00449 2.92566 D24 1.25979 0.00024 0.00053 -0.00040 0.00013 1.25993 D25 1.65984 0.00044 0.00024 -0.00014 0.00008 1.65992 D26 3.12396 0.00016 0.00061 -0.00231 -0.00171 3.12226 D27 -0.49064 -0.00103 0.00033 0.00178 0.00211 -0.48853 D28 -2.92763 0.00003 0.00088 0.00187 0.00275 -2.92488 D29 -0.25088 0.00010 0.00056 -0.00034 0.00022 -0.25066 D30 0.48450 0.00014 0.00097 0.00400 0.00498 0.48948 D31 -3.12194 0.00021 0.00065 0.00180 0.00245 -3.11949 D32 0.29059 0.00035 0.00104 0.00061 0.00164 0.29223 D33 2.15834 0.00019 0.00028 -0.00024 0.00002 2.15836 D34 -1.43378 -0.00084 0.00002 0.00379 0.00381 -1.42998 Item Value Threshold Converged? Maximum Force 0.001139 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.007182 0.001800 NO RMS Displacement 0.001816 0.001200 NO Predicted change in Energy=-5.406445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364603 -0.159711 -1.418182 2 1 0 0.512899 -1.130253 -1.858428 3 6 0 -0.927873 0.314512 -1.306660 4 1 0 -1.723739 -0.159324 -1.850874 5 1 0 -1.098402 1.344640 -1.059388 6 6 0 1.412874 0.402939 -0.716009 7 1 0 1.372113 1.438344 -0.438183 8 1 0 2.402935 -0.002971 -0.811560 9 6 0 -0.364534 0.159843 1.417194 10 1 0 -0.511833 1.130486 1.857528 11 6 0 0.928414 -0.314413 1.306537 12 1 0 1.722811 0.158872 1.853396 13 1 0 1.098379 -1.344844 1.061111 14 6 0 -1.412861 -0.403015 0.715701 15 1 0 -1.373032 -1.438748 0.438174 16 1 0 -2.402753 0.003645 0.809644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.381238 2.113673 0.000000 4 H 2.132697 2.438300 1.074288 0.000000 5 H 2.128893 3.059386 1.073027 1.810912 0.000000 6 C 1.381483 2.113233 2.415736 3.382661 2.703926 7 H 2.128204 3.058273 2.703180 3.759327 2.549141 8 H 2.132452 2.436992 3.382336 4.258410 3.759897 9 C 2.945015 3.628213 2.785794 3.553811 2.841789 10 H 3.628089 4.468707 3.294083 4.109084 2.983006 11 C 2.786738 3.294730 3.266518 4.126404 3.529595 12 H 3.556607 4.111371 4.127506 5.069672 4.224879 13 H 2.844268 2.985388 3.530651 4.224862 4.068868 14 C 2.787837 3.295992 2.200000 2.596794 2.510802 15 H 2.846290 2.987688 2.513271 2.645687 3.172595 16 H 3.556425 4.111613 2.598202 2.750632 2.644406 6 7 8 9 10 6 C 0.000000 7 H 1.072806 0.000000 8 H 1.074297 1.810909 0.000000 9 C 2.787261 2.844807 3.557068 0.000000 10 H 3.294983 2.985686 4.111524 1.075983 0.000000 11 C 2.199997 2.512583 2.599528 1.381621 2.113205 12 H 2.599514 2.647900 2.755133 2.132436 2.436737 13 H 2.512331 3.173160 2.647525 2.128613 3.058484 14 C 3.268659 3.532440 4.129511 1.381265 2.113586 15 H 3.533443 4.072036 4.228619 2.128625 3.058953 16 H 4.128688 4.226707 5.071783 2.132570 2.437911 11 12 13 14 15 11 C 0.000000 12 H 1.074301 0.000000 13 H 1.072805 1.810744 0.000000 14 C 2.416300 3.382678 2.704196 0.000000 15 H 2.704595 3.760251 2.550439 1.073010 0.000000 16 H 3.383007 4.258380 3.760264 1.074283 1.810749 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 1.440941 0.005640 -0.304729 2 1 0 1.805166 0.006782 -1.317200 3 6 0 1.065042 1.211698 0.253791 4 1 0 1.348511 2.134546 -0.217475 5 1 0 0.887469 1.277911 1.309948 6 6 0 1.075569 -1.204015 0.253599 7 1 0 0.900729 -1.271195 1.309928 8 1 0 1.369033 -2.123815 -0.217528 9 6 0 -1.440291 -0.005411 0.304771 10 1 0 -1.804348 -0.007543 1.317291 11 6 0 -1.065116 -1.212139 -0.253734 12 1 0 -1.351550 -2.134203 0.217303 13 1 0 -0.889490 -1.278255 -1.309998 14 6 0 -1.075611 1.204138 -0.253701 15 1 0 -0.901319 1.272157 -1.310274 16 1 0 -1.367407 2.124147 0.218022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618185 3.6630917 2.3297088 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 227.7089465025 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= 1.10D-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_frzn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 0.000060 0.000902 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615183986 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0022 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 -0.000035541 0.000030249 0.000131173 2 1 -0.000084717 0.000011343 -0.000020816 3 6 -0.002630185 -0.003655620 0.010318694 4 1 0.000049705 0.000012077 -0.000034219 5 1 0.000086532 -0.000074810 -0.000121475 6 6 -0.002549887 -0.003667348 0.010351575 7 1 0.000048696 0.000070826 0.000057228 8 1 -0.000026513 -0.000019230 0.000123233 9 6 0.000172147 -0.000120233 0.000027287 10 1 -0.000065134 0.000013772 -0.000040523 11 6 0.002327140 0.003725212 -0.010334399 12 1 0.000033919 0.000043246 -0.000134395 13 1 0.000011838 -0.000082006 -0.000012735 14 6 0.002578289 0.003570291 -0.010241243 15 1 0.000050295 0.000089689 -0.000040760 16 1 0.000033415 0.000052543 -0.000028626 ------------------------------------------------------------------- Cartesian Forces: Max 0.010351575 RMS 0.003241705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011202419 RMS 0.001513439 Search for a local minimum. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -5.73D-06 DEPred=-5.41D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 1.4270D+00 5.2509D-02 Trust test= 1.06D+00 RLast= 1.75D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00669 0.01095 0.02184 0.02277 0.02527 Eigenvalues --- 0.02929 0.03501 0.03598 0.04027 0.04483 Eigenvalues --- 0.05196 0.05552 0.06115 0.09392 0.09472 Eigenvalues --- 0.13760 0.14711 0.15332 0.15603 0.15854 Eigenvalues --- 0.16005 0.16193 0.16573 0.17387 0.29960 Eigenvalues --- 0.31795 0.32728 0.33590 0.34852 0.36509 Eigenvalues --- 0.36544 0.36599 0.36796 0.36968 0.37041 Eigenvalues --- 0.37959 0.47640 0.53958 0.55054 0.74963 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-6.80010600D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14235 -0.08890 -0.10288 0.04943 Iteration 1 RMS(Cart)= 0.00126290 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000555 Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 -0.00001 0.00001 -0.00001 0.00000 2.03333 R2 2.61016 -0.00001 0.00032 -0.00001 0.00030 2.61047 R3 2.61062 0.00013 -0.00035 -0.00040 -0.00076 2.60987 R4 2.03011 -0.00002 -0.00003 -0.00004 -0.00007 2.03004 R5 2.02773 -0.00011 0.00002 -0.00023 -0.00021 2.02751 R6 4.15740 -0.01120 0.00000 0.00000 0.00000 4.15740 R7 2.02731 0.00041 -0.00003 0.00007 0.00004 2.02735 R8 2.03013 0.00059 -0.00003 -0.00001 -0.00005 2.03007 R9 4.15739 -0.00541 0.00000 0.00000 0.00001 4.15740 R10 4.74762 -0.00185 -0.00099 -0.00006 -0.00105 4.74657 R11 4.74809 -0.00188 -0.00099 -0.00009 -0.00108 4.74701 R12 5.00381 -0.00109 -0.00230 -0.00133 -0.00364 5.00017 R13 5.00310 -0.00112 -0.00250 -0.00173 -0.00424 4.99886 R14 2.03331 0.00000 0.00002 0.00001 0.00003 2.03334 R15 2.61089 -0.00030 -0.00041 -0.00052 -0.00092 2.60996 R16 2.61021 -0.00016 0.00030 0.00006 0.00036 2.61057 R17 2.03013 0.00055 -0.00002 0.00000 -0.00002 2.03011 R18 2.02731 0.00039 -0.00001 0.00005 0.00004 2.02734 R19 2.02770 -0.00007 0.00001 -0.00017 -0.00015 2.02754 R20 2.03010 -0.00001 -0.00003 -0.00002 -0.00006 2.03004 A1 2.06200 -0.00016 -0.00032 -0.00027 -0.00060 2.06140 A2 2.06093 -0.00002 0.00011 0.00038 0.00048 2.06142 A3 2.12842 0.00019 0.00024 -0.00021 0.00003 2.12845 A4 2.09542 -0.00003 -0.00024 -0.00017 -0.00041 2.09501 A5 2.09085 -0.00009 0.00001 -0.00088 -0.00087 2.08997 A6 2.00693 0.00005 0.00009 0.00003 0.00012 2.00705 A7 2.08964 -0.00029 0.00036 0.00038 0.00074 2.09038 A8 2.09464 0.00016 0.00000 0.00039 0.00038 2.09502 A9 1.73897 -0.00080 0.00019 -0.00014 0.00006 1.73903 A10 1.55200 -0.00086 0.00049 -0.00059 -0.00010 1.55191 A11 2.00723 -0.00034 0.00000 -0.00007 -0.00008 2.00716 A12 2.07543 0.00182 -0.00053 0.00000 -0.00052 2.07491 A13 1.73302 0.00031 -0.00044 -0.00135 -0.00179 1.73123 A14 1.32094 -0.00152 0.00076 -0.00030 0.00047 1.32141 A15 2.06070 0.00018 0.00012 0.00047 0.00058 2.06129 A16 2.06183 0.00002 -0.00027 -0.00029 -0.00056 2.06127 A17 2.12904 -0.00021 0.00010 -0.00039 -0.00028 2.12876 A18 1.73937 -0.00093 0.00009 -0.00013 -0.00003 1.73935 A19 1.73300 0.00039 -0.00034 -0.00107 -0.00141 1.73159 A20 1.55221 -0.00094 0.00040 -0.00046 -0.00005 1.55216 A21 2.07511 0.00185 -0.00054 0.00003 -0.00049 2.07462 A22 2.09440 0.00020 0.00004 0.00051 0.00054 2.09494 A23 2.09011 -0.00040 0.00036 0.00005 0.00041 2.09053 A24 2.00694 -0.00026 -0.00004 -0.00001 -0.00005 2.00689 A25 1.32128 -0.00156 0.00076 -0.00036 0.00041 1.32169 A26 2.09038 0.00000 0.00002 -0.00001 0.00001 2.09040 A27 2.09518 -0.00002 -0.00020 -0.00001 -0.00020 2.09497 A28 2.00668 0.00005 0.00012 0.00037 0.00049 2.00717 D1 -0.25096 -0.00001 -0.00080 0.00097 0.00017 -0.25079 D2 -2.92757 0.00013 -0.00049 0.00345 0.00296 -2.92461 D3 -3.11887 -0.00008 -0.00092 0.00137 0.00045 -3.11842 D4 0.48771 0.00007 -0.00061 0.00385 0.00324 0.49095 D5 2.92536 -0.00099 0.00021 0.00184 0.00205 2.92741 D6 0.25274 0.00024 -0.00063 0.00019 -0.00044 0.25231 D7 -1.60943 0.00033 -0.00022 0.00178 0.00155 -1.60788 D8 -1.20929 0.00052 0.00004 0.00158 0.00162 -1.20767 D9 -0.48975 -0.00095 0.00026 0.00134 0.00160 -0.48815 D10 3.12081 0.00028 -0.00058 -0.00031 -0.00088 3.11993 D11 1.25864 0.00037 -0.00017 0.00127 0.00110 1.25975 D12 1.65878 0.00056 0.00009 0.00107 0.00117 1.65995 D13 2.15802 0.00027 -0.00017 0.00031 0.00016 2.15818 D14 -1.43011 -0.00077 0.00063 0.00199 0.00263 -1.42748 D15 0.29228 0.00028 -0.00071 0.00084 0.00014 0.29242 D16 -0.95968 0.00011 0.00067 -0.00120 -0.00053 -0.96020 D17 -3.10304 0.00006 0.00071 -0.00137 -0.00066 -3.10370 D18 -3.10317 0.00009 0.00075 -0.00115 -0.00040 -3.10357 D19 1.03665 0.00004 0.00079 -0.00133 -0.00053 1.03612 D20 -1.60907 0.00027 -0.00017 0.00046 0.00028 -1.60878 D21 -1.20908 0.00050 0.00009 0.00033 0.00042 -1.20865 D22 0.25326 0.00020 -0.00052 -0.00073 -0.00124 0.25202 D23 2.92566 -0.00096 0.00033 0.00058 0.00090 2.92657 D24 1.25993 0.00021 -0.00044 -0.00045 -0.00089 1.25904 D25 1.65992 0.00043 -0.00018 -0.00058 -0.00075 1.65917 D26 3.12226 0.00014 -0.00079 -0.00164 -0.00242 3.11984 D27 -0.48853 -0.00102 0.00006 -0.00033 -0.00027 -0.48880 D28 -2.92488 -0.00008 -0.00045 -0.00145 -0.00190 -2.92678 D29 -0.25066 0.00002 -0.00055 -0.00050 -0.00105 -0.25171 D30 0.48948 -0.00004 -0.00024 -0.00065 -0.00089 0.48859 D31 -3.11949 0.00006 -0.00034 0.00030 -0.00004 -3.11953 D32 0.29223 0.00032 -0.00070 0.00091 0.00022 0.29246 D33 2.15836 0.00015 -0.00028 0.00035 0.00009 2.15845 D34 -1.42998 -0.00084 0.00054 0.00173 0.00228 -1.42770 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.007204 0.001800 NO RMS Displacement 0.001263 0.001200 NO Predicted change in Energy=-1.271631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364235 -0.159693 -1.417651 2 1 0 0.511928 -1.130716 -1.857038 3 6 0 -0.928388 0.314756 -1.306803 4 1 0 -1.723887 -0.159919 -1.850750 5 1 0 -1.097965 1.345797 -1.063200 6 6 0 1.412072 0.403160 -0.715781 7 1 0 1.371386 1.438339 -0.437023 8 1 0 2.402085 -0.003125 -0.809909 9 6 0 -0.364005 0.159405 1.418018 10 1 0 -0.511711 1.130017 1.858326 11 6 0 0.928431 -0.314690 1.306789 12 1 0 1.723649 0.158939 1.852132 13 1 0 1.098715 -1.344882 1.060502 14 6 0 -1.412340 -0.402931 0.715749 15 1 0 -1.372010 -1.438087 0.436460 16 1 0 -2.402194 0.003630 0.810179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.381399 2.113447 0.000000 4 H 2.132563 2.437489 1.074250 0.000000 5 H 2.128418 3.058603 1.072914 1.810854 0.000000 6 C 1.381082 2.113174 2.415549 3.382226 2.703618 7 H 2.128307 3.058620 2.703316 3.759490 2.549187 8 H 2.132298 2.437342 3.382308 4.258119 3.759534 9 C 2.945026 3.627349 2.786990 3.554728 2.846519 10 H 3.628037 4.467961 3.294891 4.109811 2.987569 11 C 2.786559 3.293809 3.267238 4.126596 3.532754 12 H 3.555420 4.109674 4.127523 5.069369 4.227210 13 H 2.843479 2.983660 3.530960 4.224524 4.071274 14 C 2.786894 3.294193 2.200000 2.596734 2.514268 15 H 2.843689 2.983929 2.511618 2.643645 3.173971 16 H 3.555704 4.110097 2.598175 2.750889 2.648013 6 7 8 9 10 6 C 0.000000 7 H 1.072826 0.000000 8 H 1.074269 1.810857 0.000000 9 C 2.786928 2.844017 3.555465 0.000000 10 H 3.294736 2.984919 4.110194 1.076000 0.000000 11 C 2.200002 2.512011 2.597911 1.381133 2.113145 12 H 2.598250 2.645975 2.751909 2.132311 2.437184 13 H 2.511778 3.172263 2.645283 2.128438 3.058615 14 C 3.267471 3.531046 4.127628 1.381453 2.113420 15 H 3.531142 4.069769 4.225677 2.128735 3.058917 16 H 4.127566 4.225377 5.070092 2.132593 2.437475 11 12 13 14 15 11 C 0.000000 12 H 1.074288 0.000000 13 H 1.072824 1.810718 0.000000 14 C 2.415849 3.382528 2.703983 0.000000 15 H 2.703983 3.760016 2.550019 1.072929 0.000000 16 H 3.382457 4.258212 3.759988 1.074254 1.810937 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 1.440496 0.000153 -0.304913 2 1 0 1.803514 0.000163 -1.317818 3 6 0 1.070086 1.208029 0.253741 4 1 0 1.356841 2.129321 -0.218493 5 1 0 0.896831 1.274978 1.310455 6 6 0 1.070682 -1.207520 0.253794 7 1 0 0.894870 -1.274209 1.310013 8 1 0 1.359016 -2.128797 -0.217551 9 6 0 -1.440758 -0.000437 0.304637 10 1 0 -1.804708 -0.000644 1.317216 11 6 0 -1.069988 -1.208051 -0.253687 12 1 0 -1.358263 -2.129376 0.217646 13 1 0 -0.893887 -1.275058 -1.309835 14 6 0 -1.070626 1.207797 -0.253560 15 1 0 -0.894385 1.274961 -1.309782 16 1 0 -1.359185 2.128836 0.218076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5626118 3.6633496 2.3300634 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 227.7239735158 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= 1.10D-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_frzn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000039 -0.000045 0.001921 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615184744 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0022 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 -0.000146242 -0.000052180 0.000023250 2 1 -0.000001248 0.000002379 0.000005817 3 6 -0.002527264 -0.003714290 0.010348530 4 1 0.000008762 0.000017843 -0.000044138 5 1 -0.000041651 -0.000026100 0.000108609 6 6 -0.002308223 -0.003622675 0.010340550 7 1 0.000010605 0.000066005 -0.000014773 8 1 -0.000006696 -0.000006065 0.000045152 9 6 -0.000120899 0.000015415 -0.000107175 10 1 -0.000013582 -0.000018015 0.000009901 11 6 0.002600795 0.003620345 -0.010251392 12 1 0.000003037 0.000022195 -0.000055023 13 1 -0.000014930 -0.000065194 0.000008735 14 6 0.002567026 0.003748182 -0.010462949 15 1 -0.000009898 0.000006280 0.000065517 16 1 0.000000408 0.000005874 -0.000020609 ------------------------------------------------------------------- Cartesian Forces: Max 0.010462949 RMS 0.003252613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011348088 RMS 0.001522513 Search for a local minimum. Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -7.59D-07 DEPred=-1.27D-06 R= 5.97D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 1.4270D+00 3.1255D-02 Trust test= 5.97D-01 RLast= 1.04D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00706 0.01024 0.02136 0.02277 0.02597 Eigenvalues --- 0.03274 0.03562 0.03640 0.03937 0.04943 Eigenvalues --- 0.05199 0.05575 0.06455 0.09443 0.09519 Eigenvalues --- 0.13679 0.14717 0.15043 0.15610 0.15994 Eigenvalues --- 0.16179 0.16367 0.16808 0.17383 0.29936 Eigenvalues --- 0.31604 0.32320 0.33561 0.34784 0.36455 Eigenvalues --- 0.36565 0.36580 0.36832 0.36959 0.36989 Eigenvalues --- 0.37473 0.47819 0.54208 0.57017 0.70018 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.35742329D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63662 0.48322 -0.11380 -0.05110 0.04506 Iteration 1 RMS(Cart)= 0.00068440 RMS(Int)= 0.00000544 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000542 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00002 -0.00003 -0.00001 2.03332 R2 2.61047 0.00005 0.00003 -0.00004 -0.00001 2.61045 R3 2.60987 0.00018 0.00005 0.00023 0.00028 2.61015 R4 2.03004 0.00001 0.00000 0.00001 0.00001 2.03004 R5 2.02751 0.00001 0.00006 -0.00008 -0.00002 2.02749 R6 4.15740 -0.01135 0.00000 0.00000 0.00000 4.15740 R7 2.02735 0.00038 -0.00004 0.00018 0.00013 2.02748 R8 2.03007 0.00058 0.00000 -0.00002 -0.00002 2.03005 R9 4.15740 -0.00538 0.00000 0.00000 0.00000 4.15740 R10 4.74657 -0.00186 -0.00037 0.00099 0.00062 4.74719 R11 4.74701 -0.00189 -0.00032 0.00084 0.00052 4.74753 R12 5.00017 -0.00105 -0.00076 0.00004 -0.00072 4.99945 R13 4.99886 -0.00103 -0.00067 0.00036 -0.00032 4.99855 R14 2.03334 -0.00001 0.00001 -0.00003 -0.00002 2.03333 R15 2.60996 0.00008 0.00004 0.00013 0.00017 2.61013 R16 2.61057 -0.00008 -0.00003 -0.00010 -0.00013 2.61044 R17 2.03011 0.00056 0.00000 -0.00003 -0.00004 2.03007 R18 2.02734 0.00038 -0.00003 0.00017 0.00014 2.02749 R19 2.02754 -0.00002 0.00004 -0.00009 -0.00006 2.02748 R20 2.03004 0.00000 -0.00001 0.00001 0.00000 2.03004 A1 2.06140 -0.00007 -0.00004 -0.00027 -0.00031 2.06109 A2 2.06142 -0.00004 -0.00010 0.00003 -0.00007 2.06134 A3 2.12845 0.00011 0.00018 0.00029 0.00047 2.12892 A4 2.09501 -0.00003 -0.00003 0.00003 0.00000 2.09501 A5 2.08997 0.00007 0.00041 -0.00016 0.00025 2.09022 A6 2.00705 -0.00001 0.00006 0.00007 0.00012 2.00718 A7 2.09038 -0.00034 0.00004 0.00003 0.00007 2.09045 A8 2.09502 0.00016 -0.00019 0.00020 0.00000 2.09502 A9 1.73903 -0.00085 0.00026 -0.00024 0.00002 1.73906 A10 1.55191 -0.00089 0.00069 -0.00044 0.00025 1.55215 A11 2.00716 -0.00029 -0.00002 -0.00005 -0.00007 2.00709 A12 2.07491 0.00180 -0.00022 0.00039 0.00018 2.07509 A13 1.73123 0.00037 0.00030 -0.00058 -0.00028 1.73095 A14 1.32141 -0.00152 0.00053 -0.00055 -0.00002 1.32139 A15 2.06129 0.00001 -0.00010 0.00012 0.00002 2.06130 A16 2.06127 0.00000 0.00002 -0.00017 -0.00015 2.06112 A17 2.12876 -0.00002 0.00010 0.00006 0.00017 2.12893 A18 1.73935 -0.00092 0.00018 -0.00048 -0.00030 1.73905 A19 1.73159 0.00039 0.00021 -0.00060 -0.00039 1.73121 A20 1.55216 -0.00096 0.00059 -0.00062 -0.00002 1.55214 A21 2.07462 0.00182 -0.00027 0.00049 0.00024 2.07485 A22 2.09494 0.00016 -0.00019 0.00025 0.00005 2.09499 A23 2.09053 -0.00033 0.00013 -0.00009 0.00004 2.09056 A24 2.00689 -0.00028 -0.00002 0.00011 0.00009 2.00698 A25 1.32169 -0.00154 0.00056 -0.00068 -0.00011 1.32158 A26 2.09040 -0.00004 0.00007 -0.00028 -0.00021 2.09018 A27 2.09497 0.00002 -0.00006 0.00004 -0.00002 2.09495 A28 2.00717 0.00000 -0.00007 0.00004 -0.00002 2.00715 D1 -0.25079 -0.00003 -0.00057 -0.00019 -0.00076 -0.25155 D2 -2.92461 -0.00009 -0.00164 -0.00005 -0.00169 -2.92630 D3 -3.11842 -0.00004 -0.00075 -0.00037 -0.00113 -3.11955 D4 0.49095 -0.00011 -0.00182 -0.00023 -0.00205 0.48889 D5 2.92741 -0.00101 -0.00089 0.00006 -0.00084 2.92657 D6 0.25231 0.00020 -0.00046 -0.00036 -0.00082 0.25149 D7 -1.60788 0.00024 -0.00092 0.00042 -0.00050 -1.60838 D8 -1.20767 0.00044 -0.00067 0.00024 -0.00044 -1.20811 D9 -0.48815 -0.00101 -0.00070 0.00020 -0.00051 -0.48866 D10 3.11993 0.00020 -0.00027 -0.00023 -0.00049 3.11945 D11 1.25975 0.00025 -0.00073 0.00056 -0.00017 1.25958 D12 1.65995 0.00045 -0.00049 0.00037 -0.00010 1.65985 D13 2.15818 0.00020 -0.00010 0.00017 0.00008 2.15826 D14 -1.42748 -0.00083 -0.00056 0.00063 0.00008 -1.42740 D15 0.29242 0.00030 -0.00091 0.00046 -0.00044 0.29198 D16 -0.96020 0.00008 0.00109 -0.00060 0.00048 -0.95972 D17 -3.10370 0.00007 0.00117 -0.00053 0.00064 -3.10306 D18 -3.10357 0.00006 0.00112 -0.00056 0.00056 -3.10302 D19 1.03612 0.00004 0.00120 -0.00049 0.00071 1.03683 D20 -1.60878 0.00028 -0.00036 0.00067 0.00030 -1.60848 D21 -1.20865 0.00049 -0.00014 0.00052 0.00039 -1.20826 D22 0.25202 0.00021 -0.00006 -0.00029 -0.00034 0.25168 D23 2.92657 -0.00095 -0.00027 0.00038 0.00011 2.92667 D24 1.25904 0.00027 -0.00027 0.00068 0.00041 1.25945 D25 1.65917 0.00047 -0.00005 0.00054 0.00050 1.65967 D26 3.11984 0.00019 0.00003 -0.00027 -0.00023 3.11961 D27 -0.48880 -0.00096 -0.00018 0.00040 0.00022 -0.48858 D28 -2.92678 0.00005 0.00031 0.00063 0.00095 -2.92583 D29 -0.25171 0.00001 0.00015 0.00017 0.00033 -0.25139 D30 0.48859 0.00006 0.00024 0.00057 0.00081 0.48939 D31 -3.11953 0.00002 0.00008 0.00011 0.00019 -3.11935 D32 0.29246 0.00031 -0.00093 0.00049 -0.00043 0.29202 D33 2.15845 0.00013 -0.00022 -0.00006 -0.00026 2.15819 D34 -1.42770 -0.00085 -0.00046 0.00062 0.00016 -1.42754 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003385 0.001800 NO RMS Displacement 0.000684 0.001200 YES Predicted change in Energy=-5.361323D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364084 -0.159469 -1.417601 2 1 0 0.511677 -1.130310 -1.857411 3 6 0 -0.928615 0.314794 -1.306929 4 1 0 -1.723791 -0.159294 -1.851866 5 1 0 -1.098635 1.345295 -1.061409 6 6 0 1.412251 0.403086 -0.715694 7 1 0 1.372104 1.438404 -0.437107 8 1 0 2.402068 -0.003680 -0.809673 9 6 0 -0.364014 0.159438 1.417616 10 1 0 -0.511883 1.130234 1.857439 11 6 0 0.928551 -0.314680 1.306893 12 1 0 1.723696 0.159386 1.851923 13 1 0 1.098990 -1.345020 1.061004 14 6 0 -1.412279 -0.403169 0.715594 15 1 0 -1.372131 -1.438654 0.437618 16 1 0 -2.402071 0.003638 0.809603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.381392 2.113243 0.000000 4 H 2.132558 2.437256 1.074253 0.000000 5 H 2.128552 3.058651 1.072902 1.810919 0.000000 6 C 1.381230 2.113257 2.415990 3.382590 2.704039 7 H 2.128538 3.058740 2.704145 3.760152 2.550093 8 H 2.132423 2.437340 3.382623 4.258297 3.760057 9 C 2.944535 3.627132 2.786765 3.555292 2.844555 10 H 3.627195 4.467420 3.294212 4.109811 2.984996 11 C 2.786680 3.294215 3.267624 4.127568 3.531834 12 H 3.555278 4.109922 4.127620 5.069987 4.226042 13 H 2.844135 2.984658 3.531752 4.225973 4.070871 14 C 2.786642 3.294039 2.200000 2.597761 2.512616 15 H 2.844749 2.985124 2.512913 2.646161 3.173681 16 H 3.555089 4.109590 2.597614 2.751368 2.645690 6 7 8 9 10 6 C 0.000000 7 H 1.072896 0.000000 8 H 1.074257 1.810867 0.000000 9 C 2.786664 2.844268 3.555086 0.000000 10 H 3.294245 2.984847 4.109788 1.075990 0.000000 11 C 2.200003 2.512286 2.597658 1.381221 2.113226 12 H 2.597892 2.645593 2.751522 2.132405 2.437291 13 H 2.512103 3.172756 2.645116 2.128602 3.058775 14 C 3.267507 3.531699 4.127381 1.381384 2.113256 15 H 3.531985 4.071048 4.226046 2.128519 3.058611 16 H 4.127366 4.225783 5.069701 2.132518 2.437211 11 12 13 14 15 11 C 0.000000 12 H 1.074268 0.000000 13 H 1.072899 1.810814 0.000000 14 C 2.415978 3.382610 2.704231 0.000000 15 H 2.704088 3.760071 2.550258 1.072898 0.000000 16 H 3.382553 4.258244 3.760254 1.074252 1.810898 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 1.440363 -0.000330 -0.304796 2 1 0 1.803695 -0.000271 -1.317583 3 6 0 1.070632 1.207819 0.253700 4 1 0 1.358821 2.128903 -0.218074 5 1 0 0.895485 1.274814 1.310088 6 6 0 1.070111 -1.208171 0.253622 7 1 0 0.894670 -1.275279 1.309948 8 1 0 1.357784 -2.129393 -0.218206 9 6 0 -1.440388 0.000249 0.304765 10 1 0 -1.803804 0.000455 1.317525 11 6 0 -1.070626 -1.207764 -0.253584 12 1 0 -1.358913 -2.128840 0.218179 13 1 0 -0.895005 -1.275080 -1.309869 14 6 0 -1.070053 1.208214 -0.253710 15 1 0 -0.895220 1.275178 -1.310147 16 1 0 -1.357745 2.129404 0.218159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617900 3.6638499 2.3300421 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 227.7210914375 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= 1.10D-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_frzn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000030 0.000210 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615185226 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0022 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 -0.000072465 -0.000011967 -0.000014475 2 1 0.000016655 -0.000000460 -0.000002897 3 6 -0.002430018 -0.003698520 0.010433073 4 1 -0.000001692 -0.000003973 0.000009016 5 1 -0.000011518 0.000004408 -0.000001157 6 6 -0.002450679 -0.003640426 0.010355635 7 1 -0.000003258 0.000009434 -0.000014356 8 1 -0.000003017 -0.000006766 0.000012029 9 6 -0.000069283 0.000015957 -0.000027450 10 1 0.000012509 0.000001547 0.000006103 11 6 0.002520777 0.003635755 -0.010332385 12 1 0.000001130 0.000014704 -0.000026852 13 1 -0.000025412 -0.000012094 0.000016775 14 6 0.002523369 0.003695642 -0.010380370 15 1 -0.000005225 -0.000002845 -0.000029857 16 1 -0.000001871 -0.000000395 -0.000002832 ------------------------------------------------------------------- Cartesian Forces: Max 0.010433073 RMS 0.003256579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011314412 RMS 0.001517158 Search for a local minimum. Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -4.82D-07 DEPred=-5.36D-07 R= 8.98D-01 Trust test= 8.98D-01 RLast= 4.27D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00697 0.01230 0.02135 0.02277 0.02594 Eigenvalues --- 0.03019 0.03604 0.03730 0.03800 0.04796 Eigenvalues --- 0.05388 0.06185 0.06359 0.09456 0.09535 Eigenvalues --- 0.13886 0.14746 0.15611 0.15815 0.16012 Eigenvalues --- 0.16063 0.16371 0.17125 0.17392 0.29970 Eigenvalues --- 0.31874 0.31956 0.33589 0.34781 0.36402 Eigenvalues --- 0.36564 0.36589 0.36823 0.36969 0.37198 Eigenvalues --- 0.37296 0.47884 0.54088 0.57571 0.72628 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.99626652D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98946 0.02568 -0.05911 0.02589 0.01808 Iteration 1 RMS(Cart)= 0.00015833 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R2 2.61045 -0.00004 -0.00012 -0.00004 -0.00016 2.61030 R3 2.61015 0.00001 0.00012 -0.00002 0.00009 2.61024 R4 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03004 R5 2.02749 0.00001 -0.00002 0.00002 0.00001 2.02750 R6 4.15740 -0.01131 0.00000 0.00000 0.00000 4.15740 R7 2.02748 0.00034 0.00001 0.00000 0.00001 2.02750 R8 2.03005 0.00057 0.00001 -0.00001 0.00000 2.03005 R9 4.15740 -0.00536 0.00000 0.00000 0.00000 4.15740 R10 4.74719 -0.00189 0.00018 0.00051 0.00069 4.74788 R11 4.74753 -0.00189 0.00022 0.00043 0.00065 4.74818 R12 4.99945 -0.00104 0.00018 0.00015 0.00034 4.99978 R13 4.99855 -0.00103 0.00021 0.00044 0.00065 4.99919 R14 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R15 2.61013 0.00003 0.00011 0.00000 0.00011 2.61024 R16 2.61044 -0.00002 -0.00011 -0.00002 -0.00014 2.61030 R17 2.03007 0.00057 0.00000 -0.00001 -0.00001 2.03006 R18 2.02749 0.00034 0.00001 -0.00001 0.00001 2.02749 R19 2.02748 0.00001 -0.00002 0.00003 0.00001 2.02749 R20 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 A1 2.06109 0.00003 0.00003 0.00011 0.00014 2.06122 A2 2.06134 0.00000 -0.00004 -0.00002 -0.00005 2.06129 A3 2.12892 -0.00004 0.00002 -0.00011 -0.00009 2.12883 A4 2.09501 0.00000 0.00003 -0.00007 -0.00004 2.09497 A5 2.09022 0.00001 0.00002 0.00012 0.00014 2.09036 A6 2.00718 -0.00001 -0.00001 -0.00002 -0.00003 2.00714 A7 2.09045 -0.00033 -0.00003 -0.00007 -0.00009 2.09035 A8 2.09502 0.00015 -0.00004 0.00004 0.00000 2.09502 A9 1.73906 -0.00087 0.00002 -0.00009 -0.00006 1.73899 A10 1.55215 -0.00092 0.00010 -0.00020 -0.00011 1.55205 A11 2.00709 -0.00028 -0.00003 0.00003 0.00001 2.00709 A12 2.07509 0.00180 0.00009 0.00021 0.00030 2.07539 A13 1.73095 0.00039 0.00008 -0.00018 -0.00010 1.73085 A14 1.32139 -0.00151 -0.00004 -0.00031 -0.00035 1.32104 A15 2.06130 0.00000 -0.00002 -0.00001 -0.00003 2.06127 A16 2.06112 0.00002 0.00003 0.00009 0.00012 2.06123 A17 2.12893 -0.00002 0.00000 -0.00008 -0.00008 2.12884 A18 1.73905 -0.00086 0.00004 -0.00008 -0.00004 1.73900 A19 1.73121 0.00038 0.00005 -0.00028 -0.00022 1.73099 A20 1.55214 -0.00090 0.00013 -0.00019 -0.00006 1.55208 A21 2.07485 0.00180 0.00007 0.00027 0.00033 2.07519 A22 2.09499 0.00015 -0.00003 0.00006 0.00004 2.09503 A23 2.09056 -0.00034 -0.00006 -0.00012 -0.00018 2.09038 A24 2.00698 -0.00027 0.00000 0.00009 0.00009 2.00707 A25 1.32158 -0.00151 -0.00003 -0.00036 -0.00038 1.32120 A26 2.09018 0.00003 0.00005 0.00014 0.00019 2.09037 A27 2.09495 0.00000 0.00004 0.00000 0.00005 2.09500 A28 2.00715 -0.00001 0.00000 0.00001 0.00001 2.00715 D1 -0.25155 0.00000 0.00017 -0.00012 0.00004 -0.25151 D2 -2.92630 -0.00001 0.00008 -0.00020 -0.00012 -2.92642 D3 -3.11955 0.00002 0.00015 -0.00007 0.00008 -3.11947 D4 0.48889 0.00001 0.00006 -0.00014 -0.00008 0.48881 D5 2.92657 -0.00097 -0.00023 -0.00004 -0.00027 2.92630 D6 0.25149 0.00022 0.00001 -0.00008 -0.00006 0.25143 D7 -1.60838 0.00027 -0.00009 0.00019 0.00010 -1.60828 D8 -1.20811 0.00046 -0.00007 0.00006 -0.00001 -1.20812 D9 -0.48866 -0.00099 -0.00020 -0.00007 -0.00028 -0.48893 D10 3.11945 0.00021 0.00004 -0.00011 -0.00007 3.11937 D11 1.25958 0.00026 -0.00006 0.00015 0.00009 1.25967 D12 1.65985 0.00045 -0.00004 0.00003 -0.00002 1.65983 D13 2.15826 0.00018 0.00003 0.00014 0.00017 2.15843 D14 -1.42740 -0.00085 -0.00021 0.00018 -0.00003 -1.42743 D15 0.29198 0.00031 -0.00015 0.00030 0.00015 0.29213 D16 -0.95972 0.00008 0.00021 -0.00032 -0.00011 -0.95983 D17 -3.10306 0.00006 0.00020 -0.00027 -0.00007 -3.10313 D18 -3.10302 0.00007 0.00022 -0.00028 -0.00006 -3.10308 D19 1.03683 0.00005 0.00022 -0.00024 -0.00002 1.03681 D20 -1.60848 0.00027 -0.00014 0.00025 0.00011 -1.60838 D21 -1.20826 0.00046 -0.00012 0.00014 0.00002 -1.20825 D22 0.25168 0.00022 -0.00006 -0.00012 -0.00018 0.25150 D23 2.92667 -0.00098 -0.00027 -0.00001 -0.00028 2.92639 D24 1.25945 0.00026 -0.00011 0.00025 0.00014 1.25959 D25 1.65967 0.00045 -0.00009 0.00014 0.00005 1.65972 D26 3.11961 0.00021 -0.00002 -0.00012 -0.00014 3.11947 D27 -0.48858 -0.00099 -0.00023 -0.00001 -0.00024 -0.48883 D28 -2.92583 -0.00003 -0.00014 -0.00035 -0.00048 -2.92631 D29 -0.25139 0.00000 0.00009 0.00002 0.00011 -0.25128 D30 0.48939 -0.00002 -0.00017 -0.00033 -0.00049 0.48890 D31 -3.11935 0.00001 0.00006 0.00004 0.00010 -3.11925 D32 0.29202 0.00031 -0.00015 0.00029 0.00015 0.29217 D33 2.15819 0.00019 0.00003 0.00015 0.00018 2.15837 D34 -1.42754 -0.00084 -0.00017 0.00025 0.00007 -1.42746 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000648 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-8.222489D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3814 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3812 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0729 -DE/DX = 0.0 ! ! R6 R(3,14) 2.2 -DE/DX = -0.0113 ! ! R7 R(6,7) 1.0729 -DE/DX = 0.0003 ! ! R8 R(6,8) 1.0743 -DE/DX = 0.0006 ! ! R9 R(6,11) 2.2 -DE/DX = -0.0054 ! ! R10 R(6,13) 2.5121 -DE/DX = -0.0019 ! ! R11 R(7,11) 2.5123 -DE/DX = -0.0019 ! ! R12 R(7,12) 2.6456 -DE/DX = -0.001 ! ! R13 R(8,13) 2.6451 -DE/DX = -0.001 ! ! R14 R(9,10) 1.076 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3812 -DE/DX = 0.0 ! ! R16 R(9,14) 1.3814 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0743 -DE/DX = 0.0006 ! ! R18 R(11,13) 1.0729 -DE/DX = 0.0003 ! ! R19 R(14,15) 1.0729 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.0917 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1063 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.9783 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.0351 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.7609 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.0027 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.7737 -DE/DX = -0.0003 ! ! A8 A(1,6,8) 120.0358 -DE/DX = 0.0001 ! ! A9 A(1,6,11) 99.6406 -DE/DX = -0.0009 ! ! A10 A(1,6,13) 88.9319 -DE/DX = -0.0009 ! ! A11 A(7,6,8) 114.9976 -DE/DX = -0.0003 ! ! A12 A(7,6,13) 118.8939 -DE/DX = 0.0018 ! ! A13 A(8,6,11) 99.1763 -DE/DX = 0.0004 ! ! A14 A(6,7,12) 75.71 -DE/DX = -0.0015 ! ! A15 A(10,9,11) 118.104 -DE/DX = 0.0 ! ! A16 A(10,9,14) 118.0933 -DE/DX = 0.0 ! ! A17 A(11,9,14) 121.9785 -DE/DX = 0.0 ! ! A18 A(6,11,9) 99.6401 -DE/DX = -0.0009 ! ! A19 A(6,11,12) 99.1909 -DE/DX = 0.0004 ! ! A20 A(7,11,9) 88.9309 -DE/DX = -0.0009 ! ! A21 A(7,11,13) 118.8803 -DE/DX = 0.0018 ! ! A22 A(9,11,12) 120.0341 -DE/DX = 0.0001 ! ! A23 A(9,11,13) 119.7805 -DE/DX = -0.0003 ! ! A24 A(12,11,13) 114.9912 -DE/DX = -0.0003 ! ! A25 A(8,13,11) 75.721 -DE/DX = -0.0015 ! ! A26 A(9,14,15) 119.7587 -DE/DX = 0.0 ! ! A27 A(9,14,16) 120.032 -DE/DX = 0.0 ! ! A28 A(15,14,16) 115.001 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -14.4129 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -167.6646 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -178.7369 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 28.0115 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 167.6802 -DE/DX = -0.001 ! ! D6 D(2,1,6,8) 14.4093 -DE/DX = 0.0002 ! ! D7 D(2,1,6,11) -92.1533 -DE/DX = 0.0003 ! ! D8 D(2,1,6,13) -69.2196 -DE/DX = 0.0005 ! ! D9 D(3,1,6,7) -27.998 -DE/DX = -0.001 ! ! D10 D(3,1,6,8) 178.7311 -DE/DX = 0.0002 ! ! D11 D(3,1,6,11) 72.1684 -DE/DX = 0.0003 ! ! D12 D(3,1,6,13) 95.1022 -DE/DX = 0.0005 ! ! D13 D(1,6,7,12) 123.6593 -DE/DX = 0.0002 ! ! D14 D(8,6,7,12) -81.784 -DE/DX = -0.0008 ! ! D15 D(13,6,7,12) 16.7291 -DE/DX = 0.0003 ! ! D16 D(1,6,11,9) -54.988 -DE/DX = 0.0001 ! ! D17 D(1,6,11,12) -177.7922 -DE/DX = 0.0001 ! ! D18 D(8,6,11,9) -177.7897 -DE/DX = 0.0001 ! ! D19 D(8,6,11,12) 59.4061 -DE/DX = 0.0 ! ! D20 D(10,9,11,6) -92.1593 -DE/DX = 0.0003 ! ! D21 D(10,9,11,7) -69.2284 -DE/DX = 0.0005 ! ! D22 D(10,9,11,12) 14.42 -DE/DX = 0.0002 ! ! D23 D(10,9,11,13) 167.6861 -DE/DX = -0.001 ! ! D24 D(14,9,11,6) 72.161 -DE/DX = 0.0003 ! ! D25 D(14,9,11,7) 95.0919 -DE/DX = 0.0005 ! ! D26 D(14,9,11,12) 178.7403 -DE/DX = 0.0002 ! ! D27 D(14,9,11,13) -27.9936 -DE/DX = -0.001 ! ! D28 D(10,9,14,15) -167.6379 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -14.4034 -DE/DX = 0.0 ! ! D30 D(11,9,14,15) 28.0402 -DE/DX = 0.0 ! ! D31 D(11,9,14,16) -178.7253 -DE/DX = 0.0 ! ! D32 D(7,11,13,8) 16.7317 -DE/DX = 0.0003 ! ! D33 D(9,11,13,8) 123.6551 -DE/DX = 0.0002 ! ! D34 D(12,11,13,8) -81.7918 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364084 -0.159469 -1.417601 2 1 0 0.511677 -1.130310 -1.857411 3 6 0 -0.928615 0.314794 -1.306929 4 1 0 -1.723791 -0.159294 -1.851866 5 1 0 -1.098635 1.345295 -1.061409 6 6 0 1.412251 0.403086 -0.715694 7 1 0 1.372104 1.438404 -0.437107 8 1 0 2.402068 -0.003680 -0.809673 9 6 0 -0.364014 0.159438 1.417616 10 1 0 -0.511883 1.130234 1.857439 11 6 0 0.928551 -0.314680 1.306893 12 1 0 1.723696 0.159386 1.851923 13 1 0 1.098990 -1.345020 1.061004 14 6 0 -1.412279 -0.403169 0.715594 15 1 0 -1.372131 -1.438654 0.437618 16 1 0 -2.402071 0.003638 0.809603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.381392 2.113243 0.000000 4 H 2.132558 2.437256 1.074253 0.000000 5 H 2.128552 3.058651 1.072902 1.810919 0.000000 6 C 1.381230 2.113257 2.415990 3.382590 2.704039 7 H 2.128538 3.058740 2.704145 3.760152 2.550093 8 H 2.132423 2.437340 3.382623 4.258297 3.760057 9 C 2.944535 3.627132 2.786765 3.555292 2.844555 10 H 3.627195 4.467420 3.294212 4.109811 2.984996 11 C 2.786680 3.294215 3.267624 4.127568 3.531834 12 H 3.555278 4.109922 4.127620 5.069987 4.226042 13 H 2.844135 2.984658 3.531752 4.225973 4.070871 14 C 2.786642 3.294039 2.200000 2.597761 2.512616 15 H 2.844749 2.985124 2.512913 2.646161 3.173681 16 H 3.555089 4.109590 2.597614 2.751368 2.645690 6 7 8 9 10 6 C 0.000000 7 H 1.072896 0.000000 8 H 1.074257 1.810867 0.000000 9 C 2.786664 2.844268 3.555086 0.000000 10 H 3.294245 2.984847 4.109788 1.075990 0.000000 11 C 2.200003 2.512286 2.597658 1.381221 2.113226 12 H 2.597892 2.645593 2.751522 2.132405 2.437291 13 H 2.512103 3.172756 2.645116 2.128602 3.058775 14 C 3.267507 3.531699 4.127381 1.381384 2.113256 15 H 3.531985 4.071048 4.226046 2.128519 3.058611 16 H 4.127366 4.225783 5.069701 2.132518 2.437211 11 12 13 14 15 11 C 0.000000 12 H 1.074268 0.000000 13 H 1.072899 1.810814 0.000000 14 C 2.415978 3.382610 2.704231 0.000000 15 H 2.704088 3.760071 2.550258 1.072898 0.000000 16 H 3.382553 4.258244 3.760254 1.074252 1.810898 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 1.440363 -0.000330 -0.304796 2 1 0 1.803695 -0.000271 -1.317583 3 6 0 1.070632 1.207819 0.253700 4 1 0 1.358821 2.128903 -0.218074 5 1 0 0.895485 1.274814 1.310088 6 6 0 1.070111 -1.208171 0.253622 7 1 0 0.894670 -1.275279 1.309948 8 1 0 1.357784 -2.129393 -0.218206 9 6 0 -1.440388 0.000249 0.304765 10 1 0 -1.803804 0.000455 1.317525 11 6 0 -1.070626 -1.207764 -0.253584 12 1 0 -1.358913 -2.128840 0.218179 13 1 0 -0.895005 -1.275080 -1.309869 14 6 0 -1.070053 1.208214 -0.253710 15 1 0 -0.895220 1.275178 -1.310147 16 1 0 -1.357745 2.129404 0.218159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617900 3.6638499 2.3300421 ********************************************************************** 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 -- -11.17052 -11.16987 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03946 -0.94006 -0.87945 Alpha occ. eigenvalues -- -0.75811 -0.74720 -0.65313 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57886 -0.52961 -0.51245 -0.50422 -0.49619 Alpha occ. eigenvalues -- -0.47971 -0.30273 -0.30057 Alpha virt. eigenvalues -- 0.15806 0.16892 0.28180 0.28802 0.31316 Alpha virt. eigenvalues -- 0.31972 0.32723 0.32983 0.37698 0.38177 Alpha virt. eigenvalues -- 0.38744 0.38749 0.41747 0.53950 0.53999 Alpha virt. eigenvalues -- 0.58236 0.58633 0.87529 0.88085 0.88578 Alpha virt. eigenvalues -- 0.93206 0.98207 0.99652 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07220 1.08352 1.11645 1.13243 1.18318 Alpha virt. eigenvalues -- 1.24301 1.30018 1.30330 1.31631 1.33880 Alpha virt. eigenvalues -- 1.34742 1.38112 1.40394 1.41090 1.43299 Alpha virt. eigenvalues -- 1.46198 1.51048 1.60784 1.64793 1.65625 Alpha virt. eigenvalues -- 1.75800 1.86359 1.97255 2.23375 2.26204 Alpha virt. eigenvalues -- 2.66224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272770 0.405889 0.441214 -0.046102 -0.051673 0.441374 2 H 0.405889 0.464224 -0.040909 -0.002139 0.002196 -0.040898 3 C 0.441214 -0.040909 5.304057 0.389707 0.397095 -0.105994 4 H -0.046102 -0.002139 0.389707 0.470933 -0.023618 0.003064 5 H -0.051673 0.002196 0.397095 -0.023618 0.469717 0.000589 6 C 0.441374 -0.040898 -0.105994 0.003064 0.000589 5.304176 7 H -0.051660 0.002195 0.000586 -0.000016 0.001812 0.397117 8 H -0.046117 -0.002140 0.003064 -0.000058 -0.000016 0.389718 9 C -0.038461 0.000026 -0.036280 0.000512 -0.003742 -0.036296 10 H 0.000026 0.000003 0.000134 -0.000007 0.000265 0.000130 11 C -0.036289 0.000131 -0.016842 0.000123 0.000322 0.096270 12 H 0.000512 -0.000007 0.000123 0.000000 -0.000005 -0.006564 13 H -0.003749 0.000266 0.000323 -0.000005 0.000002 -0.011873 14 C -0.036290 0.000133 0.096502 -0.006574 -0.011856 -0.016852 15 H -0.003742 0.000265 -0.011845 -0.000245 0.000523 0.000322 16 H 0.000512 -0.000007 -0.006578 -0.000047 -0.000245 0.000124 7 8 9 10 11 12 1 C -0.051660 -0.046117 -0.038461 0.000026 -0.036289 0.000512 2 H 0.002195 -0.002140 0.000026 0.000003 0.000131 -0.000007 3 C 0.000586 0.003064 -0.036280 0.000134 -0.016842 0.000123 4 H -0.000016 -0.000058 0.000512 -0.000007 0.000123 0.000000 5 H 0.001812 -0.000016 -0.003742 0.000265 0.000322 -0.000005 6 C 0.397117 0.389718 -0.036296 0.000130 0.096270 -0.006564 7 H 0.469679 -0.023621 -0.003748 0.000266 -0.011862 -0.000246 8 H -0.023621 0.470947 0.000512 -0.000007 -0.006569 -0.000047 9 C -0.003748 0.000512 5.272763 0.405893 0.441375 -0.046118 10 H 0.000266 -0.000007 0.405893 0.464230 -0.040906 -0.002141 11 C -0.011862 -0.006569 0.441375 -0.040906 5.304154 0.389716 12 H -0.000246 -0.000047 -0.046118 -0.002141 0.389716 0.470965 13 H 0.000525 -0.000247 -0.051648 0.002195 0.397111 -0.023629 14 C 0.000323 0.000123 0.441218 -0.040907 -0.106000 0.003065 15 H 0.000002 -0.000005 -0.051676 0.002196 0.000586 -0.000016 16 H -0.000005 0.000000 -0.046108 -0.002140 0.003065 -0.000058 13 14 15 16 1 C -0.003749 -0.036290 -0.003742 0.000512 2 H 0.000266 0.000133 0.000265 -0.000007 3 C 0.000323 0.096502 -0.011845 -0.006578 4 H -0.000005 -0.006574 -0.000245 -0.000047 5 H 0.000002 -0.011856 0.000523 -0.000245 6 C -0.011873 -0.016852 0.000322 0.000124 7 H 0.000525 0.000323 0.000002 -0.000005 8 H -0.000247 0.000123 -0.000005 0.000000 9 C -0.051648 0.441218 -0.051676 -0.046108 10 H 0.002195 -0.040907 0.002196 -0.002140 11 C 0.397111 -0.106000 0.000586 0.003065 12 H -0.023629 0.003065 -0.000016 -0.000058 13 H 0.469690 0.000587 0.001812 -0.000016 14 C 0.000587 5.304093 0.397099 0.389705 15 H 0.001812 0.397099 0.469728 -0.023622 16 H -0.000016 0.389705 -0.023622 0.470958 Mulliken charges: 1 1 C -0.248212 2 H 0.210773 3 C -0.414359 4 H 0.214472 5 H 0.218633 6 C -0.414407 7 H 0.218655 8 H 0.214463 9 C -0.248223 10 H 0.210771 11 C -0.414386 12 H 0.214450 13 H 0.218657 14 C -0.414368 15 H 0.218619 16 H 0.214463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037440 3 C 0.018747 6 C 0.018711 9 C -0.037452 11 C 0.018721 14 C 0.018713 Electronic spatial extent (au): = 594.6575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9743 YY= -35.6214 ZZ= -36.6098 XY= 0.0024 XZ= -1.9069 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2391 YY= 3.1137 ZZ= 2.1254 XY= 0.0024 XZ= -1.9069 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -0.0014 ZZZ= -0.0002 XYY= 0.0003 XXY= 0.0034 XXZ= 0.0001 XZZ= -0.0001 YZZ= 0.0002 YYZ= -0.0006 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9041 YYYY= -307.7651 ZZZZ= -87.0842 XXXY= 0.0187 XXXZ= -13.5758 YYYX= 0.0081 YYYZ= 0.0051 ZZZX= -2.5975 ZZZY= 0.0006 XXYY= -116.4053 XXZZ= -78.7532 YYZZ= -68.7608 XXYZ= -0.0004 YYXZ= -4.1308 ZZXY= -0.0010 N-N= 2.277210914375D+02 E-N=-9.937150531940D+02 KE= 2.311159973175D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RHF|3-21G|C6H10|JL8013|13-Oct-2015 |0||# opt=modredundant hf/3-21g geom=connectivity integral=grid=ultraf ine||chair_Ci_frzn_opt||0,1|C,0.3640835948,-0.1594692815,-1.4176013833 |H,0.5116767144,-1.1303102071,-1.8574105681|C,-0.9286151973,0.31479402 98,-1.3069287935|H,-1.7237905622,-0.1592935311,-1.8518660964|H,-1.0986 351601,1.3452949632,-1.0614089341|C,1.412251167,0.403085831,-0.7156939 937|H,1.3721037404,1.4384042592,-0.4371070173|H,2.4020681362,-0.003680 09,-0.8096734729|C,-0.3640139538,0.1594382928,1.4176164758|H,-0.511882 5485,1.1302343735,1.8574388781|C,0.9285505428,-0.3146795231,1.30689323 03|H,1.7236955944,0.1593862787,1.8519228619|H,1.0989897502,-1.34502025 15,1.0610040304|C,-1.4122790329,-0.4031690673,0.7155935454|H,-1.372131 3149,-1.4386536262,0.4376184967|H,-2.4020714706,0.0036375496,0.8096027 408||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6151852|RMSD=1.374e-00 9|RMSF=3.257e-003|Dipole=-0.0000562,-0.0000139,-0.0000178|Quadrupole=1 .9947864,1.2455976,-3.240384,-0.4354786,1.3324992,1.8824104|PG=C01 [X( C6H10)]||@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 14:34:20 2015.