Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4032. 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 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\yhl211\year 3\phy computational\GAUCHE 3 FINAL dft.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65961 0.91646 0.48211 C 1.69682 0.13538 -0.28727 C 2.27624 -0.96952 0.13292 C -2.53781 -0.68358 0.18143 C -1.3525 -0.40221 -0.31709 C -0.70294 0.95811 -0.26255 H 1.01008 1.93641 0.61559 H 1.9549 0.53917 -1.25208 H -0.77275 -1.17424 -0.79 H -1.36289 1.65957 0.2357 H -0.53606 1.32581 -1.27194 H 0.51537 0.48301 1.46472 H 3.00781 -1.48582 -0.45914 H 2.04448 -1.40176 1.08892 H -2.95468 -1.67123 0.12549 H -3.14292 0.06132 0.66535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 estimate D2E/DX2 ! ! R2 R(1,6) 1.5533 estimate D2E/DX2 ! ! R3 R(1,7) 1.0867 estimate D2E/DX2 ! ! R4 R(1,12) 1.0836 estimate D2E/DX2 ! ! R5 R(2,3) 1.3165 estimate D2E/DX2 ! ! R6 R(2,8) 1.0773 estimate D2E/DX2 ! ! R7 R(3,13) 1.0735 estimate D2E/DX2 ! ! R8 R(3,14) 1.0745 estimate D2E/DX2 ! ! R9 R(4,5) 1.3163 estimate D2E/DX2 ! ! R10 R(4,15) 1.0735 estimate D2E/DX2 ! ! R11 R(4,16) 1.0748 estimate D2E/DX2 ! ! R12 R(5,6) 1.5084 estimate D2E/DX2 ! ! R13 R(5,9) 1.0751 estimate D2E/DX2 ! ! R14 R(6,10) 1.0844 estimate D2E/DX2 ! ! R15 R(6,11) 1.0872 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.8591 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.0698 estimate D2E/DX2 ! ! A3 A(2,1,12) 110.287 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.4585 estimate D2E/DX2 ! ! A5 A(6,1,12) 109.1881 estimate D2E/DX2 ! ! A6 A(7,1,12) 107.8774 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.0381 estimate D2E/DX2 ! ! A8 A(1,2,8) 115.2904 estimate D2E/DX2 ! ! A9 A(3,2,8) 119.6708 estimate D2E/DX2 ! ! A10 A(2,3,13) 121.8425 estimate D2E/DX2 ! ! A11 A(2,3,14) 121.7818 estimate D2E/DX2 ! ! A12 A(13,3,14) 116.3754 estimate D2E/DX2 ! ! A13 A(5,4,15) 121.7772 estimate D2E/DX2 ! ! A14 A(5,4,16) 121.9607 estimate D2E/DX2 ! ! A15 A(15,4,16) 116.2621 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.5303 estimate D2E/DX2 ! ! A17 A(4,5,9) 119.9138 estimate D2E/DX2 ! ! A18 A(6,5,9) 115.5494 estimate D2E/DX2 ! ! A19 A(1,6,5) 111.7706 estimate D2E/DX2 ! ! A20 A(1,6,10) 109.3256 estimate D2E/DX2 ! ! A21 A(1,6,11) 108.634 estimate D2E/DX2 ! ! A22 A(5,6,10) 109.7491 estimate D2E/DX2 ! ! A23 A(5,6,11) 109.7271 estimate D2E/DX2 ! ! A24 A(10,6,11) 107.5323 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -117.2412 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 62.4356 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 122.7829 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -57.5402 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.4839 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -175.8393 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 67.6824 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -170.6063 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -53.532 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -171.9843 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -50.273 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 66.8013 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -54.6728 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 67.0385 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -175.8872 estimate D2E/DX2 ! ! D16 D(1,2,3,13) 179.8558 estimate D2E/DX2 ! ! D17 D(1,2,3,14) -0.3383 estimate D2E/DX2 ! ! D18 D(8,2,3,13) 0.1921 estimate D2E/DX2 ! ! D19 D(8,2,3,14) 179.998 estimate D2E/DX2 ! ! D20 D(15,4,5,6) -179.4399 estimate D2E/DX2 ! ! D21 D(15,4,5,9) -0.4121 estimate D2E/DX2 ! ! D22 D(16,4,5,6) 0.6603 estimate D2E/DX2 ! ! D23 D(16,4,5,9) 179.6881 estimate D2E/DX2 ! ! D24 D(4,5,6,1) 120.854 estimate D2E/DX2 ! ! D25 D(4,5,6,10) -0.6129 estimate D2E/DX2 ! ! D26 D(4,5,6,11) -118.5671 estimate D2E/DX2 ! ! D27 D(9,5,6,1) -58.212 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -179.6789 estimate D2E/DX2 ! ! D29 D(9,5,6,11) 62.367 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659612 0.916463 0.482108 2 6 0 1.696824 0.135376 -0.287271 3 6 0 2.276244 -0.969521 0.132924 4 6 0 -2.537807 -0.683583 0.181432 5 6 0 -1.352499 -0.402214 -0.317086 6 6 0 -0.702935 0.958107 -0.262545 7 1 0 1.010076 1.936406 0.615592 8 1 0 1.954903 0.539174 -1.252075 9 1 0 -0.772747 -1.174243 -0.790003 10 1 0 -1.362890 1.659567 0.235701 11 1 0 -0.536056 1.325810 -1.271936 12 1 0 0.515365 0.483005 1.464724 13 1 0 3.007815 -1.485823 -0.459136 14 1 0 2.044485 -1.401758 1.088924 15 1 0 -2.954676 -1.671232 0.125486 16 1 0 -3.142918 0.061321 0.665347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509255 0.000000 3 C 2.508459 1.316468 0.000000 4 C 3.588041 4.338488 4.822779 0.000000 5 C 2.534997 3.096492 3.700287 1.316299 0.000000 6 C 1.553312 2.536994 3.570386 2.501803 1.508437 7 H 1.086705 2.128496 3.206331 4.431739 3.452650 8 H 2.197161 1.077267 2.073076 4.871809 3.563611 9 H 2.835660 2.840180 3.192186 2.073613 1.075078 10 H 2.168740 3.458108 4.490653 2.621779 2.134625 11 H 2.161911 2.715226 3.892455 3.186996 2.136442 12 H 1.083618 2.141536 2.642767 3.511357 2.728988 13 H 3.488693 2.092014 1.073452 5.639844 4.495189 14 H 2.767715 2.092262 1.074466 4.726174 3.809915 15 H 4.459420 5.007060 5.277782 1.073480 2.091231 16 H 3.901805 4.933160 5.541970 1.074809 2.094192 6 7 8 9 10 6 C 0.000000 7 H 2.159305 0.000000 8 H 2.866841 2.516572 0.000000 9 H 2.197727 3.851012 3.254133 0.000000 10 H 1.084360 2.419075 3.804801 3.070963 0.000000 11 H 1.087163 2.515177 2.612292 2.557058 1.751576 12 H 2.166434 1.754462 3.075129 3.080503 2.534292 13 H 4.447596 4.105807 2.416193 3.807782 5.429488 14 H 3.865714 3.526668 3.042288 3.393954 4.659389 15 H 3.483436 5.382798 5.557656 2.417836 3.693258 16 H 2.760204 4.556948 5.467415 3.043415 2.430532 11 12 13 14 15 11 H 0.000000 12 H 3.050429 0.000000 13 H 4.596188 3.713466 0.000000 14 H 4.435367 2.455965 1.825257 0.000000 15 H 4.096922 4.298311 5.993952 5.098278 0.000000 16 H 3.485359 3.768270 6.441245 5.406401 1.824452 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 0.659612 0.916463 0.482108 2 6 0 1.696824 0.135376 -0.287271 3 6 0 2.276244 -0.969521 0.132924 4 6 0 -2.537807 -0.683583 0.181432 5 6 0 -1.352499 -0.402214 -0.317086 6 6 0 -0.702935 0.958107 -0.262545 7 1 0 1.010076 1.936406 0.615592 8 1 0 1.954903 0.539174 -1.252075 9 1 0 -0.772747 -1.174243 -0.790003 10 1 0 -1.362890 1.659567 0.235701 11 1 0 -0.536056 1.325810 -1.271936 12 1 0 0.515365 0.483005 1.464724 13 1 0 3.007815 -1.485823 -0.459136 14 1 0 2.044485 -1.401758 1.088924 15 1 0 -2.954676 -1.671232 0.125486 16 1 0 -3.142918 0.061321 0.665347 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080350 1.9300766 1.6595372 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6629743745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.92D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609140439 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18376 -10.18344 -10.18310 -10.17806 -10.17102 Alpha occ. eigenvalues -- -10.16750 -0.81075 -0.76793 -0.71254 -0.63089 Alpha occ. eigenvalues -- -0.56117 -0.54629 -0.47254 -0.46006 -0.43076 Alpha occ. eigenvalues -- -0.42871 -0.39132 -0.36966 -0.36081 -0.33497 Alpha occ. eigenvalues -- -0.32700 -0.26018 -0.24720 Alpha virt. eigenvalues -- 0.02290 0.03388 0.11777 0.13007 0.13412 Alpha virt. eigenvalues -- 0.13828 0.15496 0.17746 0.18533 0.19425 Alpha virt. eigenvalues -- 0.19712 0.20485 0.23475 0.29615 0.30829 Alpha virt. eigenvalues -- 0.37470 0.38059 0.49148 0.49635 0.52748 Alpha virt. eigenvalues -- 0.53627 0.55806 0.58052 0.61916 0.63034 Alpha virt. eigenvalues -- 0.64235 0.66513 0.68013 0.69396 0.70685 Alpha virt. eigenvalues -- 0.72678 0.76247 0.84179 0.85553 0.86411 Alpha virt. eigenvalues -- 0.87220 0.89828 0.90785 0.93347 0.94104 Alpha virt. eigenvalues -- 0.94859 0.98076 0.99094 1.00427 1.07885 Alpha virt. eigenvalues -- 1.14623 1.15604 1.24302 1.28944 1.39075 Alpha virt. eigenvalues -- 1.42133 1.48843 1.51410 1.57835 1.63377 Alpha virt. eigenvalues -- 1.68717 1.71514 1.81148 1.85461 1.87399 Alpha virt. eigenvalues -- 1.89775 1.96322 1.99659 2.00361 2.06601 Alpha virt. eigenvalues -- 2.10222 2.19125 2.20764 2.25225 2.25891 Alpha virt. eigenvalues -- 2.35248 2.38451 2.44553 2.50474 2.51704 Alpha virt. eigenvalues -- 2.58185 2.62375 2.79507 2.80846 2.89542 Alpha virt. eigenvalues -- 2.91164 4.12436 4.14804 4.19065 4.34165 Alpha virt. eigenvalues -- 4.42718 4.50700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.050843 0.403855 -0.035698 -0.001643 -0.047694 0.346128 2 C 0.403855 4.755215 0.694984 0.000240 -0.004699 -0.047640 3 C -0.035698 0.694984 4.994794 0.000183 0.000251 -0.002047 4 C -0.001643 0.000240 0.000183 4.997297 0.696108 -0.034996 5 C -0.047694 -0.004699 0.000251 0.696108 4.759301 0.398315 6 C 0.346128 -0.047640 -0.002047 -0.034996 0.398315 5.064352 7 H 0.360656 -0.033337 0.001378 -0.000020 0.005492 -0.036938 8 H -0.058934 0.368512 -0.049100 -0.000012 -0.000469 -0.001332 9 H -0.003634 0.008773 0.002916 -0.046918 0.368319 -0.059330 10 H -0.029116 0.004437 -0.000089 -0.006397 -0.039342 0.364094 11 H -0.045328 -0.005789 0.000288 0.000531 -0.035590 0.367098 12 H 0.367772 -0.038787 -0.006636 0.001738 -0.002363 -0.036825 13 H 0.005512 -0.025155 0.365883 0.000001 -0.000036 -0.000137 14 H -0.013595 -0.034594 0.370986 -0.000015 0.000059 0.000264 15 H -0.000131 0.000003 0.000003 0.368018 -0.026528 0.005518 16 H 0.000169 0.000010 -0.000002 0.369151 -0.034573 -0.013638 7 8 9 10 11 12 1 C 0.360656 -0.058934 -0.003634 -0.029116 -0.045328 0.367772 2 C -0.033337 0.368512 0.008773 0.004437 -0.005789 -0.038787 3 C 0.001378 -0.049100 0.002916 -0.000089 0.000288 -0.006636 4 C -0.000020 -0.000012 -0.046918 -0.006397 0.000531 0.001738 5 C 0.005492 -0.000469 0.368319 -0.039342 -0.035590 -0.002363 6 C -0.036938 -0.001332 -0.059330 0.364094 0.367098 -0.036825 7 H 0.600786 -0.002273 0.000070 -0.003787 -0.001909 -0.033930 8 H -0.002273 0.612322 0.000161 -0.000072 0.004525 0.005510 9 H 0.000070 0.000161 0.593115 0.005614 -0.001231 0.000063 10 H -0.003787 -0.000072 0.005614 0.594702 -0.034811 -0.002007 11 H -0.001909 0.004525 -0.001231 -0.034811 0.601718 0.005884 12 H -0.033930 0.005510 0.000063 -0.002007 0.005884 0.585843 13 H -0.000230 -0.009059 0.000047 0.000004 0.000003 0.000056 14 H 0.000179 0.006637 0.000088 -0.000010 0.000030 0.006950 15 H 0.000004 0.000000 -0.008496 0.000043 -0.000234 -0.000062 16 H -0.000019 0.000000 0.006398 0.007404 0.000220 0.000071 13 14 15 16 1 C 0.005512 -0.013595 -0.000131 0.000169 2 C -0.025155 -0.034594 0.000003 0.000010 3 C 0.365883 0.370986 0.000003 -0.000002 4 C 0.000001 -0.000015 0.368018 0.369151 5 C -0.000036 0.000059 -0.026528 -0.034573 6 C -0.000137 0.000264 0.005518 -0.013638 7 H -0.000230 0.000179 0.000004 -0.000019 8 H -0.009059 0.006637 0.000000 0.000000 9 H 0.000047 0.000088 -0.008496 0.006398 10 H 0.000004 -0.000010 0.000043 0.007404 11 H 0.000003 0.000030 -0.000234 0.000220 12 H 0.000056 0.006950 -0.000062 0.000071 13 H 0.571034 -0.045460 0.000000 0.000000 14 H -0.045460 0.570928 0.000000 0.000000 15 H 0.000000 0.000000 0.571588 -0.046152 16 H 0.000000 0.000000 -0.046152 0.578654 Mulliken charges: 1 1 C -0.299162 2 C -0.046026 3 C -0.338092 4 C -0.343266 5 C -0.036551 6 C -0.312883 7 H 0.143877 8 H 0.123585 9 H 0.134044 10 H 0.139335 11 H 0.144594 12 H 0.146724 13 H 0.137537 14 H 0.137551 15 H 0.136427 16 H 0.132307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008561 2 C 0.077559 3 C -0.063004 4 C -0.074533 5 C 0.097493 6 C -0.028954 Electronic spatial extent (au): = 769.8793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1664 Y= 0.3534 Z= -0.0789 Tot= 0.3986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0778 YY= -36.6579 ZZ= -38.0398 XY= -0.6067 XZ= -1.6747 YZ= -0.1261 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1527 YY= 1.2673 ZZ= -0.1146 XY= -0.6067 XZ= -1.6747 YZ= -0.1261 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8483 YYY= -0.1035 ZZZ= -0.2198 XYY= -0.1647 XXY= -3.5172 XXZ= 0.5158 XZZ= 3.2216 YZZ= 0.7184 YYZ= 0.0075 XYZ= -1.4412 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -755.0245 YYYY= -213.6855 ZZZZ= -91.2017 XXXY= -8.4395 XXXZ= -23.8991 YYYX= 3.4445 YYYZ= 1.1516 ZZZX= -1.3408 ZZZY= -2.0986 XXYY= -149.1301 XXZZ= -142.7489 YYZZ= -51.2128 XXYZ= 1.4403 YYXZ= 0.2750 ZZXY= -2.7109 N-N= 2.176629743745D+02 E-N=-9.775618591378D+02 KE= 2.325028444776D+02 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 -0.001418763 -0.004655519 -0.013268991 2 6 -0.011829875 0.015323021 0.005807240 3 6 0.005914664 -0.009864930 0.002437542 4 6 -0.010247039 -0.003753951 0.004012170 5 6 0.012404553 0.014980780 -0.004307412 6 6 0.004488436 -0.010911612 0.006677390 7 1 0.002347667 0.007886168 0.001617548 8 1 0.002550855 0.003477906 -0.009325825 9 1 0.005343989 -0.007807285 -0.004527642 10 1 -0.005199413 0.005628080 0.003057920 11 1 0.001058985 0.003634310 -0.007657687 12 1 -0.000441352 -0.002816334 0.007884548 13 1 0.006848090 -0.005001402 -0.005381329 14 1 -0.002142176 -0.003930803 0.008890421 15 1 -0.004105919 -0.009183789 -0.000377411 16 1 -0.005572703 0.006995359 0.004461518 ------------------------------------------------------------------- Cartesian Forces: Max 0.015323021 RMS 0.007012953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022348760 RMS 0.005362959 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00644 0.00654 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04157 Eigenvalues --- 0.04157 0.05425 0.05439 0.09171 0.09178 Eigenvalues --- 0.12727 0.12727 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27372 0.31425 0.31508 Eigenvalues --- 0.35143 0.35196 0.35473 0.35561 0.36327 Eigenvalues --- 0.36596 0.36629 0.36671 0.36794 0.36797 Eigenvalues --- 0.62820 0.62862 RFO step: Lambda=-4.38948809D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03802654 RMS(Int)= 0.00020133 Iteration 2 RMS(Cart)= 0.00033478 RMS(Int)= 0.00002526 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85208 -0.00032 0.00000 -0.00101 -0.00101 2.85106 R2 2.93533 0.00096 0.00000 0.00344 0.00344 2.93877 R3 2.05357 0.00836 0.00000 0.02345 0.02345 2.07703 R4 2.04774 0.00834 0.00000 0.02315 0.02315 2.07090 R5 2.48776 0.02235 0.00000 0.03533 0.03533 2.52309 R6 2.03574 0.01027 0.00000 0.02792 0.02792 2.06366 R7 2.02853 0.01004 0.00000 0.02696 0.02696 2.05549 R8 2.03045 0.00995 0.00000 0.02682 0.02682 2.05727 R9 2.48745 0.02228 0.00000 0.03519 0.03519 2.52264 R10 2.02858 0.01006 0.00000 0.02703 0.02703 2.05562 R11 2.03110 0.00999 0.00000 0.02696 0.02696 2.05805 R12 2.85053 -0.00014 0.00000 -0.00045 -0.00045 2.85009 R13 2.03160 0.01048 0.00000 0.02830 0.02830 2.05990 R14 2.04914 0.00821 0.00000 0.02286 0.02286 2.07200 R15 2.05444 0.00850 0.00000 0.02389 0.02389 2.07834 A1 1.95231 0.00430 0.00000 0.02225 0.02220 1.97451 A2 1.90363 -0.00090 0.00000 -0.00245 -0.00244 1.90119 A3 1.92487 -0.00160 0.00000 -0.00502 -0.00514 1.91973 A4 1.89296 -0.00154 0.00000 -0.00805 -0.00806 1.88489 A5 1.90569 -0.00054 0.00000 0.00201 0.00195 1.90764 A6 1.88282 0.00013 0.00000 -0.00995 -0.00999 1.87283 A7 2.18233 0.00172 0.00000 0.00765 0.00765 2.18998 A8 2.01220 -0.00050 0.00000 -0.00163 -0.00164 2.01056 A9 2.08865 -0.00122 0.00000 -0.00603 -0.00603 2.08262 A10 2.12655 0.00035 0.00000 0.00215 0.00215 2.12871 A11 2.12549 -0.00024 0.00000 -0.00144 -0.00144 2.12406 A12 2.03113 -0.00012 0.00000 -0.00072 -0.00072 2.03041 A13 2.12541 0.00041 0.00000 0.00247 0.00247 2.12788 A14 2.12862 -0.00030 0.00000 -0.00179 -0.00179 2.12682 A15 2.02916 -0.00011 0.00000 -0.00067 -0.00067 2.02848 A16 2.17346 0.00130 0.00000 0.00581 0.00581 2.17927 A17 2.09289 -0.00108 0.00000 -0.00553 -0.00553 2.08736 A18 2.01672 -0.00022 0.00000 -0.00029 -0.00029 2.01643 A19 1.95077 0.00430 0.00000 0.02245 0.02240 1.97317 A20 1.90809 -0.00085 0.00000 -0.00164 -0.00168 1.90641 A21 1.89602 -0.00131 0.00000 -0.00520 -0.00525 1.89077 A22 1.91548 -0.00142 0.00000 -0.00473 -0.00479 1.91070 A23 1.91510 -0.00096 0.00000 -0.00132 -0.00135 1.91375 A24 1.87679 0.00008 0.00000 -0.01084 -0.01088 1.86591 D1 -2.04625 -0.00038 0.00000 -0.01123 -0.01121 -2.05746 D2 1.08971 -0.00043 0.00000 -0.01373 -0.01372 1.07599 D3 2.14297 -0.00057 0.00000 -0.01358 -0.01358 2.12938 D4 -1.00427 -0.00063 0.00000 -0.01608 -0.01609 -1.02035 D5 0.07826 0.00075 0.00000 0.00300 0.00299 0.08125 D6 -3.06897 0.00070 0.00000 0.00050 0.00049 -3.06849 D7 1.18128 0.00004 0.00000 0.00122 0.00125 1.18253 D8 -2.97764 0.00049 0.00000 0.00892 0.00897 -2.96868 D9 -0.93431 -0.00062 0.00000 -0.00792 -0.00787 -0.94218 D10 -3.00169 0.00058 0.00000 0.00669 0.00666 -2.99503 D11 -0.87743 0.00103 0.00000 0.01439 0.01438 -0.86305 D12 1.16590 -0.00008 0.00000 -0.00245 -0.00246 1.16345 D13 -0.95422 -0.00043 0.00000 -0.00863 -0.00867 -0.96289 D14 1.17004 0.00003 0.00000 -0.00093 -0.00095 1.16909 D15 -3.06981 -0.00108 0.00000 -0.01777 -0.01779 -3.08760 D16 3.13908 -0.00004 0.00000 -0.00179 -0.00179 3.13729 D17 -0.00590 -0.00008 0.00000 -0.00268 -0.00267 -0.00858 D18 0.00335 0.00001 0.00000 0.00080 0.00080 0.00415 D19 3.14156 -0.00002 0.00000 -0.00009 -0.00009 3.14147 D20 -3.13182 0.00003 0.00000 0.00109 0.00109 -3.13072 D21 -0.00719 0.00002 0.00000 0.00016 0.00016 -0.00703 D22 0.01152 0.00003 0.00000 0.00114 0.00114 0.01267 D23 3.13615 0.00002 0.00000 0.00021 0.00021 3.13636 D24 2.10930 0.00009 0.00000 0.00052 0.00050 2.10980 D25 -0.01070 -0.00072 0.00000 -0.00909 -0.00908 -0.01978 D26 -2.06939 0.00060 0.00000 0.00773 0.00774 -2.06165 D27 -1.01599 0.00011 0.00000 0.00147 0.00145 -1.01454 D28 -3.13599 -0.00070 0.00000 -0.00814 -0.00813 3.13907 D29 1.08851 0.00062 0.00000 0.00868 0.00869 1.09720 Item Value Threshold Converged? Maximum Force 0.022349 0.000450 NO RMS Force 0.005363 0.000300 NO Maximum Displacement 0.136335 0.001800 NO RMS Displacement 0.038166 0.001200 NO Predicted change in Energy=-2.222539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664432 0.906279 0.472360 2 6 0 1.717151 0.136668 -0.286398 3 6 0 2.329658 -0.968891 0.143992 4 6 0 -2.584949 -0.677600 0.180829 5 6 0 -1.381614 -0.399970 -0.326047 6 6 0 -0.707658 0.947577 -0.258454 7 1 0 1.008095 1.941405 0.608244 8 1 0 1.970535 0.540496 -1.268883 9 1 0 -0.810090 -1.186980 -0.818178 10 1 0 -1.366684 1.660770 0.250720 11 1 0 -0.546079 1.331737 -1.276241 12 1 0 0.530421 0.473642 1.470258 13 1 0 3.079961 -1.481416 -0.453918 14 1 0 2.106969 -1.404521 1.116525 15 1 0 -3.022144 -1.671367 0.113270 16 1 0 -3.185208 0.079027 0.684108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508718 0.000000 3 C 2.529242 1.335164 0.000000 4 C 3.626588 4.403339 4.923369 0.000000 5 C 2.555395 3.145138 3.783932 1.334922 0.000000 6 C 1.555130 2.556962 3.613876 2.521584 1.508200 7 H 1.099115 2.135467 3.229842 4.466747 3.473564 8 H 2.207177 1.092043 2.098437 4.933342 3.606982 9 H 2.867305 2.902031 3.291102 2.099430 1.090054 10 H 2.178031 3.481583 4.537560 2.637618 2.139985 11 H 2.168862 2.744119 3.947128 3.212083 2.144714 12 H 1.095870 2.146559 2.660288 3.562796 2.765102 13 H 3.520491 2.122148 1.087719 5.756755 4.592551 14 H 2.799224 2.120239 1.088661 4.839218 3.906449 15 H 4.512654 5.088186 5.397795 1.087785 2.121506 16 H 3.943211 4.997832 5.639468 1.089075 2.121981 6 7 8 9 10 6 C 0.000000 7 H 2.163947 0.000000 8 H 2.891263 2.532280 0.000000 9 H 2.209099 3.889379 3.304419 0.000000 10 H 1.096457 2.417882 3.834220 3.092252 0.000000 11 H 1.099808 2.517625 2.638080 2.573608 1.764445 12 H 2.178508 1.767927 3.095366 3.129150 2.548638 13 H 4.503806 4.139628 2.446042 3.918147 5.490219 14 H 3.917277 3.558244 3.080889 3.507083 4.712950 15 H 3.514809 5.435066 5.632897 2.448552 3.723248 16 H 2.789454 4.588899 5.532523 3.082340 2.448830 11 12 13 14 15 11 H 0.000000 12 H 3.072204 0.000000 13 H 4.662426 3.744978 0.000000 14 H 4.500123 2.477525 1.849031 0.000000 15 H 4.132828 4.366142 6.131351 5.233118 0.000000 16 H 3.518131 3.818331 6.556098 5.513169 1.848329 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 0.664004 0.907216 0.474091 2 6 0 1.716562 0.141848 -0.289167 3 6 0 2.331989 -0.963878 0.136606 4 6 0 -2.583058 -0.681760 0.184470 5 6 0 -1.381287 -0.400380 -0.324045 6 6 0 -0.709670 0.948196 -0.253760 7 1 0 1.006045 1.942558 0.612401 8 1 0 1.967170 0.549114 -1.270945 9 1 0 -0.809338 -1.184842 -0.819738 10 1 0 -1.368949 1.658630 0.258932 11 1 0 -0.550904 1.335733 -1.270710 12 1 0 0.532854 0.471315 1.470948 13 1 0 3.081993 -1.473207 -0.464403 14 1 0 2.112114 -1.402860 1.108271 15 1 0 -3.018565 -1.676122 0.114802 16 1 0 -3.183663 0.072232 0.691277 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0456388 1.8626500 1.6129159 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5298856444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.19D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\GAUCHE 3 FINAL dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001024 -0.000628 -0.000801 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611259056 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0104 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 -0.000339060 -0.001550579 -0.002824011 2 6 -0.001072253 -0.000033741 0.001908141 3 6 -0.000207246 0.000815076 -0.000772075 4 6 0.000975305 -0.000356540 -0.000531466 5 6 -0.000233355 0.002073815 0.000395105 6 6 0.000634191 -0.002615143 0.001982411 7 1 -0.000088160 0.000432831 0.000303399 8 1 0.000409929 -0.000642340 -0.000226318 9 1 -0.000417359 -0.000588423 0.000151309 10 1 0.000087645 0.000553273 -0.000008146 11 1 -0.000143220 0.000433628 -0.000517047 12 1 0.000080089 0.000163714 0.000600573 13 1 -0.000282149 0.000541675 0.000127095 14 1 -0.000216381 0.000319341 -0.000217892 15 1 0.000371923 0.000414150 -0.000221915 16 1 0.000440101 0.000039263 -0.000149161 ------------------------------------------------------------------- Cartesian Forces: Max 0.002824011 RMS 0.000883185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002026873 RMS 0.000606975 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-03 DEPred=-2.22D-03 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3638D-01 Trust test= 9.53D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00643 0.00654 0.01710 0.01717 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04003 Eigenvalues --- 0.04008 0.05347 0.05399 0.09384 0.09392 Eigenvalues --- 0.12853 0.12884 0.15899 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21773 0.21976 Eigenvalues --- 0.22000 0.22011 0.27309 0.30928 0.31470 Eigenvalues --- 0.34850 0.35181 0.35424 0.35523 0.36322 Eigenvalues --- 0.36564 0.36644 0.36700 0.36795 0.37709 Eigenvalues --- 0.62841 0.66920 RFO step: Lambda=-1.02225174D-04 EMin= 2.29955451D-03 Quartic linear search produced a step of -0.02025. Iteration 1 RMS(Cart)= 0.01809534 RMS(Int)= 0.00012950 Iteration 2 RMS(Cart)= 0.00023607 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85106 -0.00188 0.00002 -0.00591 -0.00589 2.84518 R2 2.93877 -0.00203 -0.00007 -0.00711 -0.00718 2.93159 R3 2.07703 0.00042 -0.00047 0.00214 0.00167 2.07869 R4 2.07090 0.00047 -0.00047 0.00227 0.00180 2.07270 R5 2.52309 -0.00199 -0.00072 -0.00162 -0.00233 2.52076 R6 2.06366 0.00006 -0.00057 0.00133 0.00076 2.06443 R7 2.05549 -0.00052 -0.00055 -0.00026 -0.00080 2.05469 R8 2.05727 -0.00028 -0.00054 0.00038 -0.00016 2.05711 R9 2.52264 -0.00198 -0.00071 -0.00160 -0.00231 2.52032 R10 2.05562 -0.00051 -0.00055 -0.00023 -0.00078 2.05483 R11 2.05805 -0.00029 -0.00055 0.00036 -0.00018 2.05787 R12 2.85009 -0.00190 0.00001 -0.00593 -0.00592 2.84416 R13 2.05990 0.00014 -0.00057 0.00156 0.00098 2.06089 R14 2.07200 0.00030 -0.00046 0.00179 0.00133 2.07333 R15 2.07834 0.00061 -0.00048 0.00270 0.00221 2.08055 A1 1.97451 0.00032 -0.00045 0.00319 0.00274 1.97725 A2 1.90119 0.00016 0.00005 0.00177 0.00182 1.90301 A3 1.91973 -0.00015 0.00010 -0.00005 0.00005 1.91978 A4 1.88489 -0.00030 0.00016 -0.00268 -0.00252 1.88237 A5 1.90764 0.00010 -0.00004 0.00143 0.00139 1.90904 A6 1.87283 -0.00015 0.00020 -0.00411 -0.00390 1.86893 A7 2.18998 -0.00008 -0.00015 -0.00005 -0.00020 2.18977 A8 2.01056 0.00084 0.00003 0.00501 0.00505 2.01561 A9 2.08262 -0.00076 0.00012 -0.00495 -0.00483 2.07779 A10 2.12871 -0.00019 -0.00004 -0.00108 -0.00112 2.12758 A11 2.12406 -0.00025 0.00003 -0.00161 -0.00158 2.12247 A12 2.03041 0.00044 0.00001 0.00268 0.00269 2.03311 A13 2.12788 -0.00013 -0.00005 -0.00070 -0.00075 2.12713 A14 2.12682 -0.00031 0.00004 -0.00198 -0.00194 2.12488 A15 2.02848 0.00044 0.00001 0.00267 0.00269 2.03117 A16 2.17927 -0.00002 -0.00012 0.00018 0.00006 2.17933 A17 2.08736 -0.00073 0.00011 -0.00469 -0.00458 2.08278 A18 2.01643 0.00075 0.00001 0.00454 0.00455 2.02097 A19 1.97317 0.00045 -0.00045 0.00381 0.00335 1.97652 A20 1.90641 -0.00033 0.00003 -0.00127 -0.00124 1.90517 A21 1.89077 -0.00001 0.00011 -0.00095 -0.00084 1.88993 A22 1.91070 0.00024 0.00010 0.00400 0.00409 1.91479 A23 1.91375 -0.00026 0.00003 -0.00200 -0.00197 1.91178 A24 1.86591 -0.00012 0.00022 -0.00410 -0.00388 1.86204 D1 -2.05746 -0.00017 0.00023 -0.00981 -0.00958 -2.06704 D2 1.07599 -0.00015 0.00028 -0.00858 -0.00830 1.06769 D3 2.12938 -0.00010 0.00028 -0.00970 -0.00943 2.11995 D4 -1.02035 -0.00008 0.00033 -0.00846 -0.00814 -1.02849 D5 0.08125 0.00008 -0.00006 -0.00574 -0.00580 0.07545 D6 -3.06849 0.00010 -0.00001 -0.00451 -0.00451 -3.07300 D7 1.18253 -0.00024 -0.00003 -0.02780 -0.02782 1.15470 D8 -2.96868 0.00014 -0.00018 -0.02100 -0.02119 -2.98986 D9 -0.94218 -0.00019 0.00016 -0.02708 -0.02692 -0.96910 D10 -2.99503 -0.00004 -0.00013 -0.02542 -0.02555 -3.02058 D11 -0.86305 0.00034 -0.00029 -0.01862 -0.01891 -0.88196 D12 1.16345 0.00001 0.00005 -0.02470 -0.02465 1.13880 D13 -0.96289 -0.00034 0.00018 -0.03101 -0.03083 -0.99372 D14 1.16909 0.00004 0.00002 -0.02421 -0.02419 1.14490 D15 -3.08760 -0.00029 0.00036 -0.03029 -0.02992 -3.11753 D16 3.13729 0.00015 0.00004 0.00485 0.00488 -3.14101 D17 -0.00858 0.00007 0.00005 0.00239 0.00244 -0.00614 D18 0.00415 0.00012 -0.00002 0.00352 0.00351 0.00766 D19 3.14147 0.00004 0.00000 0.00106 0.00107 -3.14065 D20 -3.13072 -0.00015 -0.00002 -0.00479 -0.00481 -3.13553 D21 -0.00703 -0.00010 0.00000 -0.00271 -0.00271 -0.00975 D22 0.01267 -0.00006 -0.00002 -0.00218 -0.00220 0.01046 D23 3.13636 -0.00002 0.00000 -0.00010 -0.00011 3.13625 D24 2.10980 0.00004 -0.00001 0.00776 0.00776 2.11756 D25 -0.01978 -0.00002 0.00018 0.00389 0.00407 -0.01571 D26 -2.06165 0.00014 -0.00016 0.00768 0.00753 -2.05412 D27 -1.01454 0.00001 -0.00003 0.00584 0.00581 -1.00873 D28 3.13907 -0.00005 0.00016 0.00197 0.00213 3.14119 D29 1.09720 0.00011 -0.00018 0.00576 0.00558 1.10278 Item Value Threshold Converged? Maximum Force 0.002027 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.057127 0.001800 NO RMS Displacement 0.018072 0.001200 NO Predicted change in Energy=-5.276143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666693 0.908412 0.467592 2 6 0 1.707392 0.126946 -0.289437 3 6 0 2.324518 -0.970107 0.152150 4 6 0 -2.577711 -0.682755 0.173900 5 6 0 -1.377359 -0.394952 -0.331149 6 6 0 -0.709104 0.951055 -0.247944 7 1 0 1.015112 1.944504 0.590520 8 1 0 1.952880 0.510266 -1.282534 9 1 0 -0.808387 -1.176876 -0.835348 10 1 0 -1.365124 1.658170 0.274924 11 1 0 -0.558444 1.350673 -1.262715 12 1 0 0.541004 0.489302 1.473363 13 1 0 3.069896 -1.489813 -0.444946 14 1 0 2.111319 -1.388452 1.134256 15 1 0 -3.012775 -1.675787 0.090339 16 1 0 -3.177115 0.066270 0.689214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505602 0.000000 3 C 2.525217 1.333930 0.000000 4 C 3.625496 4.385477 4.910692 0.000000 5 C 2.552429 3.128866 3.777337 1.333698 0.000000 6 C 1.551331 2.553494 3.613005 2.517733 1.505066 7 H 1.099997 2.134735 3.225162 4.470396 3.470799 8 H 2.208108 1.092447 2.094741 4.906196 3.579811 9 H 2.867392 2.885674 3.291352 2.096007 1.090574 10 H 2.174290 3.479009 4.531707 2.638276 2.140743 11 H 2.165760 2.752960 3.962238 3.205641 2.141412 12 H 1.096825 2.144581 2.656389 3.576130 2.778180 13 H 3.515622 2.120026 1.087293 5.738448 4.581457 14 H 2.794095 2.118133 1.088576 4.838109 3.912202 15 H 4.512082 5.066957 5.384097 1.087371 2.119617 16 H 3.941215 4.981952 5.624098 1.088977 2.119667 6 7 8 9 10 6 C 0.000000 7 H 2.159371 0.000000 8 H 2.889781 2.538657 0.000000 9 H 2.209749 3.886034 3.266652 0.000000 10 H 1.097162 2.418080 3.840899 3.095180 0.000000 11 H 1.100978 2.502637 2.648287 2.575581 1.763411 12 H 2.176898 1.766863 3.096580 3.150738 2.536894 13 H 4.503053 4.133868 2.439179 3.910425 5.486111 14 H 3.916447 3.550481 3.077516 3.528284 4.701703 15 H 3.510219 5.438801 5.596547 2.442363 3.723452 16 H 2.784275 4.594809 5.513780 3.079054 2.447262 11 12 13 14 15 11 H 0.000000 12 H 3.071949 0.000000 13 H 4.679953 3.740602 0.000000 14 H 4.513968 2.471203 1.850141 0.000000 15 H 4.124798 4.385169 6.109010 5.237238 0.000000 16 H 3.509581 3.823382 6.537038 5.502891 1.849438 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 0.666665 0.912647 0.464020 2 6 0 1.706287 0.133195 -0.296557 3 6 0 2.328465 -0.961532 0.143713 4 6 0 -2.574425 -0.688142 0.186472 5 6 0 -1.377111 -0.397556 -0.324166 6 6 0 -0.712352 0.950457 -0.245565 7 1 0 1.012652 1.949885 0.584126 8 1 0 1.946350 0.515954 -1.291196 9 1 0 -0.808108 -1.178492 -0.829859 10 1 0 -1.368107 1.656359 0.279269 11 1 0 -0.567256 1.349217 -1.261484 12 1 0 0.546557 0.494456 1.470854 13 1 0 3.072718 -1.479865 -0.455975 14 1 0 2.120742 -1.379237 1.127262 15 1 0 -3.007007 -1.682517 0.106055 16 1 0 -3.173717 0.059822 0.703453 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0295316 1.8723239 1.6192745 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7943534851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\GAUCHE 3 FINAL dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001944 -0.000756 -0.000351 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611319778 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0103 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 -0.000169450 -0.000201626 -0.000721821 2 6 -0.000118805 0.000264015 0.000343428 3 6 0.000232760 -0.000038810 -0.000032539 4 6 -0.000174195 -0.000226516 -0.000078133 5 6 -0.000090920 0.000476472 -0.000010817 6 6 0.000327126 -0.000639333 0.000415087 7 1 0.000013976 -0.000003086 0.000174036 8 1 0.000044053 -0.000248499 0.000053996 9 1 -0.000202712 0.000023038 0.000187514 10 1 0.000056672 -0.000011809 -0.000110180 11 1 -0.000106883 0.000152559 -0.000065007 12 1 0.000084994 0.000064690 0.000028691 13 1 -0.000187561 0.000174704 0.000092678 14 1 -0.000026213 0.000090732 -0.000192228 15 1 0.000136514 0.000229719 -0.000028876 16 1 0.000180644 -0.000106251 -0.000055828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721821 RMS 0.000220798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578876 RMS 0.000157952 Search for a local minimum. Step number 3 out of a maximum of 78 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 1 2 3 DE= -6.07D-05 DEPred=-5.28D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.36D-02 DXNew= 5.6571D-01 2.5086D-01 Trust test= 1.15D+00 RLast= 8.36D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00262 0.00608 0.00652 0.01702 0.01710 Eigenvalues --- 0.03144 0.03195 0.03195 0.03208 0.03958 Eigenvalues --- 0.04049 0.04881 0.05394 0.09412 0.09467 Eigenvalues --- 0.12760 0.12939 0.14505 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16011 0.20712 0.21971 Eigenvalues --- 0.22001 0.22024 0.27760 0.30996 0.31480 Eigenvalues --- 0.34912 0.35186 0.35507 0.35533 0.36340 Eigenvalues --- 0.36635 0.36655 0.36713 0.36795 0.37469 Eigenvalues --- 0.62840 0.66165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.61919015D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17920 -0.17920 Iteration 1 RMS(Cart)= 0.01138035 RMS(Int)= 0.00002398 Iteration 2 RMS(Cart)= 0.00004735 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84518 -0.00030 -0.00106 -0.00095 -0.00200 2.84317 R2 2.93159 -0.00023 -0.00129 -0.00072 -0.00201 2.92958 R3 2.07869 0.00002 0.00030 0.00016 0.00046 2.07915 R4 2.07270 -0.00001 0.00032 0.00006 0.00039 2.07309 R5 2.52076 -0.00022 -0.00042 -0.00011 -0.00053 2.52023 R6 2.06443 -0.00013 0.00014 -0.00027 -0.00013 2.06430 R7 2.05469 -0.00026 -0.00014 -0.00065 -0.00080 2.05389 R8 2.05711 -0.00020 -0.00003 -0.00048 -0.00051 2.05660 R9 2.52032 -0.00017 -0.00041 -0.00002 -0.00044 2.51989 R10 2.05483 -0.00026 -0.00014 -0.00064 -0.00079 2.05405 R11 2.05787 -0.00020 -0.00003 -0.00047 -0.00051 2.05736 R12 2.84416 -0.00029 -0.00106 -0.00088 -0.00194 2.84222 R13 2.06089 -0.00021 0.00018 -0.00053 -0.00035 2.06053 R14 2.07333 -0.00009 0.00024 -0.00021 0.00002 2.07336 R15 2.08055 0.00010 0.00040 0.00041 0.00081 2.08136 A1 1.97725 0.00046 0.00049 0.00311 0.00360 1.98085 A2 1.90301 -0.00013 0.00033 -0.00075 -0.00043 1.90258 A3 1.91978 -0.00017 0.00001 -0.00052 -0.00052 1.91927 A4 1.88237 -0.00012 -0.00045 -0.00061 -0.00106 1.88131 A5 1.90904 -0.00004 0.00025 0.00057 0.00081 1.90985 A6 1.86893 -0.00003 -0.00070 -0.00209 -0.00279 1.86614 A7 2.18977 0.00006 -0.00004 0.00039 0.00035 2.19012 A8 2.01561 0.00018 0.00090 0.00123 0.00214 2.01774 A9 2.07779 -0.00024 -0.00087 -0.00162 -0.00248 2.07530 A10 2.12758 -0.00006 -0.00020 -0.00040 -0.00060 2.12699 A11 2.12247 -0.00002 -0.00028 -0.00012 -0.00041 2.12207 A12 2.03311 0.00008 0.00048 0.00053 0.00101 2.03412 A13 2.12713 -0.00003 -0.00013 -0.00019 -0.00032 2.12680 A14 2.12488 -0.00005 -0.00035 -0.00033 -0.00068 2.12420 A15 2.03117 0.00008 0.00048 0.00052 0.00100 2.03217 A16 2.17933 0.00015 0.00001 0.00087 0.00088 2.18021 A17 2.08278 -0.00025 -0.00082 -0.00155 -0.00238 2.08041 A18 2.02097 0.00009 0.00081 0.00069 0.00151 2.02248 A19 1.97652 0.00058 0.00060 0.00374 0.00434 1.98086 A20 1.90517 -0.00015 -0.00022 -0.00096 -0.00119 1.90398 A21 1.88993 -0.00012 -0.00015 0.00021 0.00005 1.88998 A22 1.91479 -0.00020 0.00073 -0.00154 -0.00081 1.91398 A23 1.91178 -0.00014 -0.00035 0.00031 -0.00004 1.91173 A24 1.86204 0.00000 -0.00069 -0.00209 -0.00278 1.85925 D1 -2.06704 -0.00008 -0.00172 -0.00854 -0.01026 -2.07730 D2 1.06769 -0.00007 -0.00149 -0.00818 -0.00967 1.05803 D3 2.11995 -0.00013 -0.00169 -0.00925 -0.01094 2.10901 D4 -1.02849 -0.00013 -0.00146 -0.00890 -0.01036 -1.03885 D5 0.07545 0.00007 -0.00104 -0.00598 -0.00702 0.06842 D6 -3.07300 0.00008 -0.00081 -0.00563 -0.00644 -3.07944 D7 1.15470 0.00006 -0.00499 0.01275 0.00776 1.16247 D8 -2.98986 0.00009 -0.00380 0.01263 0.00884 -2.98103 D9 -0.96910 -0.00006 -0.00482 0.00975 0.00493 -0.96417 D10 -3.02058 0.00011 -0.00458 0.01334 0.00876 -3.01182 D11 -0.88196 0.00013 -0.00339 0.01322 0.00983 -0.87213 D12 1.13880 -0.00001 -0.00442 0.01034 0.00593 1.14473 D13 -0.99372 -0.00001 -0.00552 0.01082 0.00530 -0.98843 D14 1.14490 0.00001 -0.00434 0.01071 0.00637 1.15126 D15 -3.11753 -0.00014 -0.00536 0.00783 0.00246 -3.11506 D16 -3.14101 0.00001 0.00087 0.00016 0.00104 -3.13998 D17 -0.00614 0.00004 0.00044 0.00156 0.00200 -0.00414 D18 0.00766 0.00000 0.00063 -0.00022 0.00041 0.00807 D19 -3.14065 0.00004 0.00019 0.00118 0.00138 -3.13928 D20 -3.13553 -0.00003 -0.00086 -0.00113 -0.00199 -3.13752 D21 -0.00975 -0.00002 -0.00049 -0.00056 -0.00105 -0.01079 D22 0.01046 -0.00005 -0.00039 -0.00195 -0.00234 0.00812 D23 3.13625 -0.00004 -0.00002 -0.00138 -0.00140 3.13485 D24 2.11756 0.00000 0.00139 0.00391 0.00530 2.12286 D25 -0.01571 -0.00006 0.00073 0.00368 0.00441 -0.01129 D26 -2.05412 0.00015 0.00135 0.00692 0.00827 -2.04585 D27 -1.00873 -0.00001 0.00104 0.00338 0.00442 -1.00431 D28 3.14119 -0.00006 0.00038 0.00315 0.00353 -3.13847 D29 1.10278 0.00014 0.00100 0.00638 0.00738 1.11016 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.036826 0.001800 NO RMS Displacement 0.011363 0.001200 NO Predicted change in Energy=-8.896240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666586 0.901019 0.467047 2 6 0 1.710624 0.126345 -0.290259 3 6 0 2.338555 -0.963750 0.152478 4 6 0 -2.588624 -0.676558 0.171221 5 6 0 -1.384699 -0.396350 -0.328962 6 6 0 -0.709048 0.944848 -0.246428 7 1 0 1.012136 1.937730 0.594940 8 1 0 1.951548 0.506940 -1.285444 9 1 0 -0.820065 -1.183738 -0.829116 10 1 0 -1.361695 1.655498 0.275893 11 1 0 -0.559252 1.344851 -1.261641 12 1 0 0.542997 0.479336 1.472225 13 1 0 3.086595 -1.477733 -0.445475 14 1 0 2.130807 -1.381457 1.135726 15 1 0 -3.028942 -1.666687 0.086155 16 1 0 -3.184725 0.076561 0.683826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504542 0.000000 3 C 2.524242 1.333649 0.000000 4 C 3.629416 4.397857 4.935577 0.000000 5 C 2.554324 3.139384 3.796887 1.333467 0.000000 6 C 1.550269 2.554737 3.617976 2.517179 1.504037 7 H 1.100241 2.133677 3.220829 4.469845 3.470784 8 H 2.208540 1.092379 2.092923 4.912810 3.586271 9 H 2.869910 2.900185 3.314936 2.094208 1.090388 10 H 2.172488 3.478215 4.535145 2.637194 2.139266 11 H 2.165185 2.753303 3.965685 3.202738 2.140802 12 H 1.097030 2.143433 2.654855 3.582702 2.779769 13 H 3.513916 2.119069 1.086872 5.764574 4.601678 14 H 2.792986 2.117417 1.088308 4.868283 3.933768 15 H 4.516096 5.081352 5.413737 1.086956 2.118871 16 H 3.944531 4.991569 5.645458 1.088709 2.118839 6 7 8 9 10 6 C 0.000000 7 H 2.157820 0.000000 8 H 2.889652 2.542734 0.000000 9 H 2.209689 3.889532 3.278485 0.000000 10 H 1.097174 2.411747 3.838559 3.094457 0.000000 11 H 1.101408 2.503530 2.647032 2.578538 1.761938 12 H 2.176714 1.765398 3.096694 3.149591 2.538192 13 H 4.507263 4.129313 2.435736 3.936446 5.488606 14 H 3.922603 3.544132 3.075751 3.550682 4.707439 15 H 3.508936 5.438842 5.604572 2.439283 3.721912 16 H 2.783572 4.591894 5.517658 3.077168 2.445994 11 12 13 14 15 11 H 0.000000 12 H 3.072147 0.000000 13 H 4.682447 3.738660 0.000000 14 H 4.518466 2.469194 1.850134 0.000000 15 H 4.121320 4.391510 6.141509 5.273136 0.000000 16 H 3.505211 3.831412 6.559010 5.530362 1.849430 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 0.666537 0.906405 0.462098 2 6 0 1.709445 0.133244 -0.298304 3 6 0 2.343034 -0.953710 0.144093 4 6 0 -2.584907 -0.682439 0.185793 5 6 0 -1.384312 -0.399572 -0.320854 6 6 0 -0.712637 0.944009 -0.244867 7 1 0 1.009323 1.944543 0.585779 8 1 0 1.944356 0.512153 -1.295569 9 1 0 -0.819525 -1.186362 -0.821775 10 1 0 -1.365080 1.653832 0.278832 11 1 0 -0.569013 1.341980 -1.261769 12 1 0 0.549141 0.486814 1.468893 13 1 0 3.089866 -1.466747 -0.456179 14 1 0 2.141362 -1.369652 1.129352 15 1 0 -3.022405 -1.674197 0.105280 16 1 0 -3.180989 0.070012 0.699400 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1003881 1.8576932 1.6115253 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6998352146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\GAUCHE 3 FINAL dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000565 -0.000218 -0.000224 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611327565 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0103 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 -0.000053146 0.000199581 0.000091377 2 6 0.000010547 -0.000010379 -0.000237403 3 6 0.000078714 -0.000144064 0.000136601 4 6 -0.000173025 0.000024027 0.000048563 5 6 0.000120493 -0.000159656 -0.000059392 6 6 0.000043024 0.000282265 -0.000028768 7 1 0.000002024 -0.000055170 0.000013415 8 1 -0.000075640 0.000010470 0.000042279 9 1 0.000056949 0.000019445 0.000003214 10 1 -0.000006930 -0.000050545 -0.000010567 11 1 -0.000028772 -0.000046913 0.000067005 12 1 0.000013573 -0.000009296 -0.000073197 13 1 0.000015441 -0.000004369 0.000011089 14 1 0.000021643 -0.000031388 -0.000017849 15 1 -0.000000502 0.000004280 0.000007868 16 1 -0.000024392 -0.000028289 0.000005763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282265 RMS 0.000084897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245767 RMS 0.000059024 Search for a local minimum. Step number 4 out of a maximum of 78 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 1 2 3 4 DE= -7.79D-06 DEPred=-8.90D-06 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-02 DXNew= 5.6571D-01 1.0707D-01 Trust test= 8.75D-01 RLast= 3.57D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00267 0.00517 0.00652 0.01696 0.01705 Eigenvalues --- 0.03128 0.03195 0.03197 0.03209 0.03969 Eigenvalues --- 0.04050 0.05142 0.05394 0.09445 0.09469 Eigenvalues --- 0.12761 0.12979 0.15496 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16100 0.21533 0.21973 Eigenvalues --- 0.22011 0.22187 0.27670 0.31467 0.31747 Eigenvalues --- 0.35010 0.35186 0.35506 0.35553 0.36355 Eigenvalues --- 0.36630 0.36653 0.36712 0.36796 0.37315 Eigenvalues --- 0.62856 0.68237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.94060189D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84090 0.21312 -0.05401 Iteration 1 RMS(Cart)= 0.00400793 RMS(Int)= 0.00000638 Iteration 2 RMS(Cart)= 0.00001072 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84317 0.00016 0.00000 0.00029 0.00029 2.84346 R2 2.92958 0.00000 -0.00007 -0.00004 -0.00010 2.92948 R3 2.07915 -0.00005 0.00002 -0.00011 -0.00009 2.07906 R4 2.07309 -0.00006 0.00004 -0.00017 -0.00013 2.07295 R5 2.52023 0.00025 -0.00004 0.00033 0.00029 2.52052 R6 2.06430 -0.00005 0.00006 -0.00020 -0.00014 2.06416 R7 2.05389 0.00001 0.00008 -0.00013 -0.00005 2.05384 R8 2.05660 -0.00001 0.00007 -0.00013 -0.00006 2.05655 R9 2.51989 0.00020 -0.00006 0.00029 0.00024 2.52013 R10 2.05405 0.00000 0.00008 -0.00015 -0.00007 2.05398 R11 2.05736 -0.00001 0.00007 -0.00012 -0.00005 2.05731 R12 2.84222 0.00014 -0.00001 0.00025 0.00024 2.84246 R13 2.06053 0.00002 0.00011 -0.00011 0.00000 2.06053 R14 2.07336 -0.00003 0.00007 -0.00016 -0.00009 2.07327 R15 2.08136 -0.00008 -0.00001 -0.00014 -0.00015 2.08121 A1 1.98085 -0.00007 -0.00042 0.00037 -0.00005 1.98080 A2 1.90258 0.00004 0.00017 0.00023 0.00040 1.90298 A3 1.91927 -0.00002 0.00008 -0.00065 -0.00056 1.91871 A4 1.88131 0.00003 0.00003 0.00031 0.00035 1.88166 A5 1.90985 0.00003 -0.00005 0.00002 -0.00003 1.90981 A6 1.86614 -0.00001 0.00023 -0.00031 -0.00008 1.86606 A7 2.19012 0.00000 -0.00007 0.00009 0.00002 2.19014 A8 2.01774 -0.00006 -0.00007 -0.00013 -0.00020 2.01755 A9 2.07530 0.00007 0.00013 0.00004 0.00018 2.07548 A10 2.12699 -0.00001 0.00003 -0.00011 -0.00008 2.12691 A11 2.12207 0.00004 -0.00002 0.00023 0.00021 2.12227 A12 2.03412 -0.00004 -0.00002 -0.00011 -0.00013 2.03399 A13 2.12680 -0.00002 0.00001 -0.00014 -0.00013 2.12667 A14 2.12420 0.00005 0.00000 0.00022 0.00022 2.12442 A15 2.03217 -0.00003 -0.00001 -0.00007 -0.00008 2.03209 A16 2.18021 0.00003 -0.00014 0.00034 0.00020 2.18041 A17 2.08041 0.00004 0.00013 -0.00005 0.00008 2.08048 A18 2.02248 -0.00008 0.00001 -0.00028 -0.00027 2.02221 A19 1.98086 -0.00012 -0.00051 0.00030 -0.00021 1.98065 A20 1.90398 0.00008 0.00012 0.00043 0.00055 1.90453 A21 1.88998 0.00003 -0.00005 -0.00003 -0.00009 1.88990 A22 1.91398 0.00003 0.00035 -0.00019 0.00016 1.91414 A23 1.91173 0.00000 -0.00010 -0.00031 -0.00041 1.91133 A24 1.85925 -0.00001 0.00023 -0.00023 0.00000 1.85926 D1 -2.07730 0.00000 0.00111 -0.00380 -0.00268 -2.07998 D2 1.05803 0.00000 0.00109 -0.00335 -0.00226 1.05576 D3 2.10901 -0.00003 0.00123 -0.00460 -0.00337 2.10564 D4 -1.03885 -0.00002 0.00121 -0.00416 -0.00295 -1.04180 D5 0.06842 -0.00003 0.00080 -0.00399 -0.00319 0.06523 D6 -3.07944 -0.00002 0.00078 -0.00355 -0.00277 -3.08221 D7 1.16247 -0.00007 -0.00274 -0.00336 -0.00610 1.15636 D8 -2.98103 -0.00006 -0.00255 -0.00308 -0.00563 -2.98666 D9 -0.96417 -0.00001 -0.00224 -0.00315 -0.00539 -0.96955 D10 -3.01182 -0.00004 -0.00277 -0.00261 -0.00539 -3.01721 D11 -0.87213 -0.00003 -0.00259 -0.00233 -0.00492 -0.87705 D12 1.14473 0.00002 -0.00227 -0.00240 -0.00467 1.14006 D13 -0.98843 -0.00001 -0.00251 -0.00280 -0.00531 -0.99374 D14 1.15126 0.00000 -0.00232 -0.00252 -0.00484 1.14642 D15 -3.11506 0.00004 -0.00201 -0.00259 -0.00459 -3.11965 D16 -3.13998 0.00002 0.00010 0.00048 0.00058 -3.13940 D17 -0.00414 0.00001 -0.00019 0.00075 0.00056 -0.00358 D18 0.00807 0.00001 0.00012 0.00003 0.00015 0.00822 D19 -3.13928 0.00000 -0.00016 0.00029 0.00013 -3.13915 D20 -3.13752 0.00000 0.00006 -0.00033 -0.00027 -3.13779 D21 -0.01079 0.00001 0.00002 0.00015 0.00017 -0.01063 D22 0.00812 0.00000 0.00025 -0.00059 -0.00034 0.00779 D23 3.13485 0.00000 0.00022 -0.00012 0.00010 3.13495 D24 2.12286 0.00005 -0.00042 0.00396 0.00353 2.12640 D25 -0.01129 0.00001 -0.00048 0.00333 0.00285 -0.00845 D26 -2.04585 0.00001 -0.00091 0.00390 0.00299 -2.04286 D27 -1.00431 0.00004 -0.00039 0.00350 0.00311 -1.00120 D28 -3.13847 0.00001 -0.00045 0.00287 0.00242 -3.13604 D29 1.11016 0.00000 -0.00087 0.00344 0.00257 1.11273 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.011858 0.001800 NO RMS Displacement 0.004007 0.001200 NO Predicted change in Energy=-1.095613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667469 0.902347 0.466500 2 6 0 1.708669 0.124026 -0.291274 3 6 0 2.337915 -0.964506 0.153903 4 6 0 -2.587913 -0.677771 0.169142 5 6 0 -1.383635 -0.395255 -0.329226 6 6 0 -0.709556 0.946717 -0.244132 7 1 0 1.014954 1.938653 0.591976 8 1 0 1.946312 0.500665 -1.288671 9 1 0 -0.817468 -1.181038 -0.830167 10 1 0 -1.362260 1.655254 0.280885 11 1 0 -0.562010 1.349217 -1.258603 12 1 0 0.545424 0.482572 1.472590 13 1 0 3.084016 -1.480888 -0.444359 14 1 0 2.133329 -1.378415 1.139385 15 1 0 -3.026795 -1.668307 0.081870 16 1 0 -3.185654 0.073583 0.682366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504694 0.000000 3 C 2.524529 1.333804 0.000000 4 C 3.630799 4.394937 4.934189 0.000000 5 C 2.554208 3.135831 3.795707 1.333593 0.000000 6 C 1.550214 2.554771 3.619155 2.517534 1.504164 7 H 1.100191 2.134067 3.220320 4.472708 3.471162 8 H 2.208487 1.092306 2.093107 4.906437 3.579351 9 H 2.868253 2.893953 3.312359 2.094366 1.090386 10 H 2.172814 3.478883 4.535478 2.637749 2.139458 11 H 2.165016 2.755504 3.969642 3.201784 2.140559 12 H 1.096960 2.143108 2.654429 3.586526 2.781796 13 H 3.514139 2.119142 1.086847 5.761263 4.599104 14 H 2.793455 2.117652 1.088279 4.870564 3.936046 15 H 4.517055 5.077037 5.411158 1.086920 2.118876 16 H 3.947151 4.990482 5.645061 1.088681 2.119056 6 7 8 9 10 6 C 0.000000 7 H 2.157997 0.000000 8 H 2.888539 2.544025 0.000000 9 H 2.209621 3.887510 3.267542 0.000000 10 H 1.097128 2.414174 3.839691 3.094477 0.000000 11 H 1.101331 2.501778 2.648136 2.578955 1.761841 12 H 2.176589 1.765251 3.096349 3.150836 2.536651 13 H 4.508275 4.128954 2.435936 3.931964 5.489147 14 H 3.924583 3.543071 3.075934 3.553209 4.707367 15 H 3.509163 5.441149 5.595946 2.439337 3.722411 16 H 2.784209 4.596930 5.514024 3.077358 2.446965 11 12 13 14 15 11 H 0.000000 12 H 3.071954 0.000000 13 H 4.686790 3.738224 0.000000 14 H 4.522740 2.468955 1.850014 0.000000 15 H 4.120374 4.395581 6.136290 5.275344 0.000000 16 H 3.504013 3.835709 6.557030 5.532516 1.849328 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 0.667371 0.908447 0.460288 2 6 0 1.707352 0.131187 -0.300245 3 6 0 2.342849 -0.953508 0.145417 4 6 0 -2.583829 -0.684349 0.185697 5 6 0 -1.383221 -0.399285 -0.320021 6 6 0 -0.713534 0.945382 -0.243203 7 1 0 1.011785 1.946426 0.580286 8 1 0 1.938374 0.505153 -1.300200 9 1 0 -0.816882 -1.184801 -0.821188 10 1 0 -1.366003 1.653428 0.282768 11 1 0 -0.572790 1.344825 -1.259847 12 1 0 0.552146 0.491792 1.468477 13 1 0 3.087636 -1.469325 -0.454966 14 1 0 2.144955 -1.364666 1.133413 15 1 0 -3.019600 -1.676750 0.104224 16 1 0 -3.181553 0.066669 0.699434 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0910601 1.8590884 1.6120000 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7043782459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\GAUCHE 3 FINAL dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000446 -0.000170 -0.000113 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611328857 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0103 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 -0.000066983 0.000064638 0.000105470 2 6 0.000061442 -0.000036989 -0.000114044 3 6 -0.000007883 0.000018833 0.000050413 4 6 -0.000014644 0.000047248 -0.000004935 5 6 -0.000026040 -0.000118343 0.000014311 6 6 0.000054286 0.000147627 -0.000063724 7 1 0.000014537 -0.000028154 -0.000010198 8 1 -0.000031682 0.000008835 -0.000005102 9 1 0.000031464 0.000012011 0.000012328 10 1 0.000008824 -0.000021376 0.000013089 11 1 -0.000015101 -0.000022109 0.000011084 12 1 -0.000004327 -0.000017685 -0.000016023 13 1 0.000019636 -0.000013094 -0.000009605 14 1 0.000003548 -0.000017933 0.000001412 15 1 -0.000012772 -0.000018208 -0.000000645 16 1 -0.000014304 -0.000005301 0.000016168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147627 RMS 0.000044410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089774 RMS 0.000021819 Search for a local minimum. Step number 5 out of a maximum of 78 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 1 2 3 4 5 DE= -1.29D-06 DEPred=-1.10D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 5.6571D-01 5.6165D-02 Trust test= 1.18D+00 RLast= 1.87D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00303 0.00414 0.00649 0.01691 0.01705 Eigenvalues --- 0.03121 0.03195 0.03197 0.03209 0.03968 Eigenvalues --- 0.04370 0.05090 0.05399 0.09413 0.09468 Eigenvalues --- 0.12873 0.13000 0.15126 0.15933 0.16000 Eigenvalues --- 0.16000 0.16007 0.16010 0.21359 0.21932 Eigenvalues --- 0.21973 0.22171 0.27481 0.30944 0.31491 Eigenvalues --- 0.34947 0.35190 0.35483 0.35562 0.36354 Eigenvalues --- 0.36641 0.36665 0.36717 0.36796 0.37531 Eigenvalues --- 0.62870 0.67647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.31748900D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33993 -0.28156 -0.09430 0.03592 Iteration 1 RMS(Cart)= 0.00251474 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84346 0.00009 0.00019 0.00011 0.00031 2.84376 R2 2.92948 0.00000 0.00011 -0.00029 -0.00018 2.92930 R3 2.07906 -0.00002 -0.00006 -0.00002 -0.00009 2.07897 R4 2.07295 -0.00001 -0.00009 0.00006 -0.00003 2.07293 R5 2.52052 0.00003 0.00015 -0.00008 0.00008 2.52060 R6 2.06416 0.00000 -0.00008 0.00005 -0.00003 2.06412 R7 2.05384 0.00002 -0.00003 0.00008 0.00004 2.05388 R8 2.05655 0.00001 -0.00004 0.00004 0.00000 2.05655 R9 2.52013 0.00003 0.00014 -0.00007 0.00007 2.52019 R10 2.05398 0.00002 -0.00004 0.00007 0.00003 2.05401 R11 2.05731 0.00001 -0.00004 0.00004 0.00000 2.05731 R12 2.84246 0.00009 0.00018 0.00013 0.00031 2.84277 R13 2.06053 0.00000 -0.00006 0.00007 0.00001 2.06054 R14 2.07327 -0.00001 -0.00008 0.00002 -0.00006 2.07322 R15 2.08121 -0.00002 -0.00008 0.00001 -0.00007 2.08114 A1 1.98080 -0.00003 0.00009 -0.00026 -0.00017 1.98062 A2 1.90298 -0.00001 0.00005 -0.00020 -0.00015 1.90283 A3 1.91871 0.00001 -0.00022 0.00016 -0.00007 1.91864 A4 1.88166 0.00002 0.00015 -0.00001 0.00014 1.88179 A5 1.90981 0.00001 -0.00001 0.00016 0.00015 1.90996 A6 1.86606 0.00000 -0.00005 0.00017 0.00012 1.86618 A7 2.19014 -0.00002 0.00004 -0.00018 -0.00014 2.19000 A8 2.01755 -0.00002 -0.00012 0.00003 -0.00009 2.01745 A9 2.07548 0.00004 0.00009 0.00015 0.00024 2.07572 A10 2.12691 0.00000 -0.00002 -0.00004 -0.00006 2.12684 A11 2.12227 0.00002 0.00010 0.00005 0.00015 2.12242 A12 2.03399 -0.00001 -0.00008 0.00000 -0.00009 2.03391 A13 2.12667 -0.00001 -0.00004 -0.00009 -0.00012 2.12655 A14 2.12442 0.00002 0.00010 0.00009 0.00019 2.12462 A15 2.03209 -0.00001 -0.00007 0.00000 -0.00007 2.03202 A16 2.18041 0.00000 0.00012 -0.00005 0.00007 2.18047 A17 2.08048 0.00003 0.00005 0.00012 0.00017 2.08066 A18 2.02221 -0.00003 -0.00017 -0.00007 -0.00024 2.02198 A19 1.98065 -0.00004 0.00006 -0.00030 -0.00023 1.98041 A20 1.90453 0.00001 0.00016 -0.00001 0.00016 1.90469 A21 1.88990 0.00002 0.00000 0.00012 0.00013 1.89002 A22 1.91414 0.00000 -0.00014 0.00013 -0.00001 1.91413 A23 1.91133 0.00000 -0.00007 -0.00009 -0.00016 1.91116 A24 1.85926 0.00000 -0.00002 0.00018 0.00015 1.85941 D1 -2.07998 -0.00001 -0.00117 -0.00223 -0.00340 -2.08338 D2 1.05576 -0.00001 -0.00104 -0.00189 -0.00292 1.05284 D3 2.10564 -0.00001 -0.00145 -0.00191 -0.00336 2.10228 D4 -1.04180 -0.00001 -0.00132 -0.00157 -0.00288 -1.04468 D5 0.06523 -0.00002 -0.00129 -0.00209 -0.00338 0.06186 D6 -3.08221 -0.00001 -0.00115 -0.00175 -0.00290 -3.08511 D7 1.15636 0.00001 -0.00062 0.00106 0.00044 1.15680 D8 -2.98666 0.00000 -0.00064 0.00101 0.00038 -2.98628 D9 -0.96955 0.00002 -0.00058 0.00129 0.00071 -0.96884 D10 -3.01721 -0.00001 -0.00040 0.00064 0.00024 -3.01698 D11 -0.87705 -0.00002 -0.00042 0.00059 0.00017 -0.87688 D12 1.14006 0.00000 -0.00036 0.00086 0.00051 1.14056 D13 -0.99374 0.00001 -0.00039 0.00092 0.00053 -0.99321 D14 1.14642 0.00000 -0.00041 0.00088 0.00047 1.14689 D15 -3.11965 0.00002 -0.00034 0.00115 0.00081 -3.11885 D16 -3.13940 0.00001 0.00008 0.00049 0.00058 -3.13882 D17 -0.00358 0.00001 0.00022 0.00043 0.00065 -0.00293 D18 0.00822 0.00000 -0.00005 0.00014 0.00009 0.00831 D19 -3.13915 0.00000 0.00009 0.00007 0.00016 -3.13899 D20 -3.13779 -0.00001 -0.00003 -0.00045 -0.00048 -3.13827 D21 -0.01063 0.00000 0.00009 -0.00013 -0.00004 -0.01067 D22 0.00779 -0.00001 -0.00017 -0.00036 -0.00053 0.00726 D23 3.13495 0.00000 -0.00004 -0.00004 -0.00008 3.13486 D24 2.12640 0.00001 0.00123 0.00232 0.00355 2.12995 D25 -0.00845 0.00002 0.00108 0.00244 0.00352 -0.00492 D26 -2.04286 0.00001 0.00123 0.00221 0.00344 -2.03942 D27 -1.00120 0.00001 0.00111 0.00201 0.00312 -0.99808 D28 -3.13604 0.00002 0.00095 0.00213 0.00309 -3.13295 D29 1.11273 0.00001 0.00110 0.00190 0.00300 1.11573 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008730 0.001800 NO RMS Displacement 0.002515 0.001200 NO Predicted change in Energy=-2.856191D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667650 0.901508 0.466874 2 6 0 1.708293 0.123254 -0.292053 3 6 0 2.340059 -0.963615 0.153738 4 6 0 -2.589799 -0.676803 0.167658 5 6 0 -1.384057 -0.395441 -0.327909 6 6 0 -0.709596 0.946540 -0.243075 7 1 0 1.015610 1.937573 0.592631 8 1 0 1.943322 0.498813 -1.290456 9 1 0 -0.816848 -1.181950 -0.826540 10 1 0 -1.361901 1.655161 0.282263 11 1 0 -0.562452 1.348847 -1.257640 12 1 0 0.546146 0.481145 1.472768 13 1 0 3.085899 -1.479747 -0.445104 14 1 0 2.137948 -1.376429 1.140190 15 1 0 -3.028868 -1.667264 0.080250 16 1 0 -3.188610 0.075262 0.678593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504855 0.000000 3 C 2.524616 1.333844 0.000000 4 C 3.632020 4.396023 4.938213 0.000000 5 C 2.554067 3.135755 3.797873 1.333629 0.000000 6 C 1.550116 2.554679 3.620296 2.517759 1.504330 7 H 1.100146 2.134064 3.219267 4.473761 3.471131 8 H 2.208555 1.092288 2.093273 4.904830 3.577379 9 H 2.866609 2.892329 3.312804 2.094507 1.090392 10 H 2.172821 3.478890 4.536409 2.637978 2.139573 11 H 2.164998 2.755127 3.970395 3.200761 2.140555 12 H 1.096946 2.143191 2.654297 3.588636 2.781461 13 H 3.514258 2.119159 1.086868 5.764872 4.601082 14 H 2.793587 2.117775 1.088279 4.877180 3.939819 15 H 4.517998 5.077919 5.415339 1.086938 2.118851 16 H 3.949461 4.992406 5.649859 1.088683 2.119202 6 7 8 9 10 6 C 0.000000 7 H 2.157982 0.000000 8 H 2.887117 2.544936 0.000000 9 H 2.209616 3.886305 3.264770 0.000000 10 H 1.097099 2.414258 3.838631 3.094467 0.000000 11 H 1.101293 2.502076 2.646232 2.579825 1.761888 12 H 2.176602 1.765282 3.096421 3.148087 2.536979 13 H 4.509265 4.128083 2.436145 3.932634 5.489958 14 H 3.926591 3.541478 3.076110 3.554809 4.709089 15 H 3.509349 5.441983 5.594051 2.439432 3.722646 16 H 2.784619 4.599027 5.513010 3.077541 2.447452 11 12 13 14 15 11 H 0.000000 12 H 3.071975 0.000000 13 H 4.687390 3.738138 0.000000 14 H 4.524255 2.468810 1.849984 0.000000 15 H 4.119476 4.397214 6.140157 5.282428 0.000000 16 H 3.502530 3.839773 6.561266 5.540099 1.849305 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 0.667448 0.908125 0.459861 2 6 0 1.706954 0.130581 -0.301351 3 6 0 2.345264 -0.951955 0.145655 4 6 0 -2.585507 -0.683825 0.185005 5 6 0 -1.383538 -0.400012 -0.318271 6 6 0 -0.713766 0.944875 -0.242817 7 1 0 1.012117 1.946035 0.579308 8 1 0 1.935160 0.502743 -1.302606 9 1 0 -0.816022 -1.186492 -0.816598 10 1 0 -1.365935 1.653260 0.283008 11 1 0 -0.573633 1.343380 -1.259873 12 1 0 0.552977 0.491623 1.468183 13 1 0 3.089834 -1.467815 -0.455001 14 1 0 2.150055 -1.361297 1.134940 15 1 0 -3.021250 -1.676313 0.104203 16 1 0 -3.184426 0.068145 0.695953 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1006365 1.8572226 1.6108965 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6874905944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\GAUCHE 3 FINAL dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000296 -0.000067 -0.000095 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611329283 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0103 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 -0.000014683 -0.000000052 0.000019295 2 6 0.000032950 -0.000032418 0.000005047 3 6 -0.000013221 0.000036686 -0.000011711 4 6 0.000031285 0.000019272 -0.000018582 5 6 -0.000048992 -0.000028014 0.000018310 6 6 0.000009017 0.000021922 -0.000016829 7 1 0.000018657 0.000002919 -0.000001156 8 1 -0.000010311 0.000005802 -0.000009616 9 1 0.000010975 0.000003224 0.000007513 10 1 -0.000004716 -0.000004203 0.000003691 11 1 -0.000005182 0.000000307 -0.000004846 12 1 0.000000492 -0.000004136 -0.000002989 13 1 0.000006635 -0.000011332 -0.000005975 14 1 -0.000002358 -0.000002023 0.000002745 15 1 -0.000008404 -0.000010981 0.000007043 16 1 -0.000002146 0.000003027 0.000008059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048992 RMS 0.000015760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027169 RMS 0.000008155 Search for a local minimum. Step number 6 out of a maximum of 78 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 1 2 3 4 5 6 DE= -4.25D-07 DEPred=-2.86D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.14D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00261 0.00350 0.00649 0.01701 0.01712 Eigenvalues --- 0.03131 0.03195 0.03197 0.03211 0.03972 Eigenvalues --- 0.04363 0.05016 0.05401 0.09364 0.09471 Eigenvalues --- 0.12785 0.13013 0.14778 0.15992 0.16000 Eigenvalues --- 0.16002 0.16006 0.16134 0.21359 0.21959 Eigenvalues --- 0.21975 0.22174 0.27887 0.30547 0.31479 Eigenvalues --- 0.35086 0.35222 0.35503 0.35581 0.36378 Eigenvalues --- 0.36640 0.36667 0.36721 0.36798 0.38121 Eigenvalues --- 0.62868 0.69547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.26068070D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36741 -0.40745 0.05011 -0.01531 0.00524 Iteration 1 RMS(Cart)= 0.00115716 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84376 0.00002 0.00011 -0.00002 0.00009 2.84385 R2 2.92930 0.00002 -0.00005 0.00007 0.00002 2.92932 R3 2.07897 0.00001 -0.00003 0.00005 0.00002 2.07900 R4 2.07293 0.00000 -0.00001 0.00000 -0.00001 2.07292 R5 2.52060 -0.00003 0.00002 -0.00006 -0.00004 2.52056 R6 2.06412 0.00001 -0.00001 0.00002 0.00001 2.06414 R7 2.05388 0.00001 0.00001 0.00002 0.00004 2.05392 R8 2.05655 0.00001 0.00000 0.00001 0.00001 2.05656 R9 2.52019 -0.00003 0.00002 -0.00007 -0.00004 2.52015 R10 2.05401 0.00001 0.00001 0.00003 0.00004 2.05405 R11 2.05731 0.00001 0.00000 0.00001 0.00001 2.05732 R12 2.84277 0.00002 0.00012 -0.00001 0.00011 2.84288 R13 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 R14 2.07322 0.00000 -0.00002 0.00002 0.00000 2.07321 R15 2.08114 0.00000 -0.00002 0.00003 0.00000 2.08115 A1 1.98062 0.00000 -0.00004 0.00000 -0.00004 1.98058 A2 1.90283 -0.00001 -0.00009 -0.00007 -0.00016 1.90267 A3 1.91864 0.00000 -0.00001 -0.00002 -0.00002 1.91862 A4 1.88179 0.00001 0.00004 0.00011 0.00015 1.88195 A5 1.90996 0.00000 0.00006 0.00000 0.00006 1.91002 A6 1.86618 0.00000 0.00004 -0.00002 0.00002 1.86620 A7 2.19000 0.00000 -0.00005 0.00004 -0.00001 2.18999 A8 2.01745 -0.00001 -0.00003 -0.00006 -0.00009 2.01736 A9 2.07572 0.00001 0.00008 0.00002 0.00010 2.07582 A10 2.12684 0.00001 -0.00002 0.00007 0.00005 2.12689 A11 2.12242 -0.00001 0.00005 -0.00007 -0.00002 2.12240 A12 2.03391 0.00000 -0.00003 0.00000 -0.00003 2.03388 A13 2.12655 0.00000 -0.00004 0.00005 0.00001 2.12656 A14 2.12462 0.00000 0.00007 -0.00004 0.00002 2.12464 A15 2.03202 0.00000 -0.00003 -0.00001 -0.00003 2.03199 A16 2.18047 0.00000 0.00003 0.00000 0.00002 2.18050 A17 2.08066 0.00001 0.00006 0.00003 0.00009 2.08075 A18 2.02198 -0.00001 -0.00008 -0.00003 -0.00011 2.02186 A19 1.98041 0.00000 -0.00005 -0.00002 -0.00008 1.98034 A20 1.90469 0.00001 0.00003 0.00009 0.00012 1.90481 A21 1.89002 0.00000 0.00006 -0.00001 0.00005 1.89007 A22 1.91413 -0.00001 -0.00004 -0.00004 -0.00008 1.91405 A23 1.91116 0.00000 -0.00003 0.00001 -0.00003 1.91113 A24 1.85941 0.00000 0.00005 -0.00002 0.00002 1.85943 D1 -2.08338 0.00000 -0.00119 0.00004 -0.00115 -2.08454 D2 1.05284 0.00000 -0.00104 -0.00009 -0.00112 1.05171 D3 2.10228 -0.00001 -0.00116 -0.00005 -0.00121 2.10108 D4 -1.04468 -0.00001 -0.00100 -0.00018 -0.00118 -1.04586 D5 0.06186 0.00000 -0.00115 0.00003 -0.00113 0.06073 D6 -3.08511 0.00000 -0.00100 -0.00010 -0.00110 -3.08621 D7 1.15680 0.00001 0.00063 -0.00001 0.00062 1.15743 D8 -2.98628 0.00000 0.00056 -0.00001 0.00055 -2.98573 D9 -0.96884 0.00001 0.00067 0.00001 0.00067 -0.96817 D10 -3.01698 0.00000 0.00052 -0.00002 0.00050 -3.01648 D11 -0.87688 -0.00001 0.00046 -0.00003 0.00043 -0.87645 D12 1.14056 0.00000 0.00056 -0.00001 0.00055 1.14112 D13 -0.99321 0.00001 0.00062 0.00002 0.00064 -0.99257 D14 1.14689 0.00000 0.00056 0.00001 0.00057 1.14746 D15 -3.11885 0.00000 0.00066 0.00003 0.00069 -3.11816 D16 -3.13882 0.00000 0.00017 -0.00014 0.00004 -3.13878 D17 -0.00293 0.00000 0.00022 -0.00006 0.00017 -0.00276 D18 0.00831 0.00000 0.00001 0.00000 0.00001 0.00832 D19 -3.13899 0.00000 0.00006 0.00008 0.00014 -3.13885 D20 -3.13827 0.00000 -0.00016 0.00020 0.00004 -3.13823 D21 -0.01067 0.00000 -0.00002 0.00003 0.00001 -0.01065 D22 0.00726 0.00000 -0.00019 0.00008 -0.00011 0.00714 D23 3.13486 0.00000 -0.00005 -0.00009 -0.00014 3.13472 D24 2.12995 0.00000 0.00118 0.00036 0.00154 2.13149 D25 -0.00492 0.00000 0.00120 0.00029 0.00150 -0.00343 D26 -2.03942 0.00000 0.00119 0.00035 0.00153 -2.03789 D27 -0.99808 0.00001 0.00103 0.00053 0.00157 -0.99652 D28 -3.13295 0.00000 0.00106 0.00046 0.00152 -3.13143 D29 1.11573 0.00001 0.00105 0.00051 0.00156 1.11729 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003927 0.001800 NO RMS Displacement 0.001157 0.001200 YES Predicted change in Energy=-4.534376D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667714 0.901065 0.467099 2 6 0 1.708327 0.123133 -0.292294 3 6 0 2.341058 -0.963157 0.153472 4 6 0 -2.590736 -0.676275 0.167032 5 6 0 -1.384321 -0.395627 -0.327239 6 6 0 -0.709603 0.946309 -0.242728 7 1 0 1.015831 1.937047 0.593204 8 1 0 1.942370 0.498543 -1.290991 9 1 0 -0.816576 -1.182646 -0.824462 10 1 0 -1.361812 1.655082 0.282521 11 1 0 -0.562511 1.348373 -1.257400 12 1 0 0.546377 0.480284 1.472833 13 1 0 3.086834 -1.479097 -0.445650 14 1 0 2.139768 -1.375779 1.140177 15 1 0 -3.029926 -1.666734 0.079962 16 1 0 -3.189996 0.076333 0.676650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504902 0.000000 3 C 2.524632 1.333822 0.000000 4 C 3.632566 4.396814 4.940149 0.000000 5 C 2.554062 3.136049 3.798898 1.333605 0.000000 6 C 1.550129 2.554693 3.620713 2.517805 1.504387 7 H 1.100157 2.133996 3.218815 4.474192 3.471212 8 H 2.208541 1.092293 2.093321 4.904597 3.577042 9 H 2.865850 2.891954 3.312881 2.094544 1.090396 10 H 2.172921 3.478941 4.536857 2.637957 2.139561 11 H 2.165048 2.754877 3.970446 3.200296 2.140585 12 H 1.096942 2.143212 2.654264 3.589460 2.781200 13 H 3.514317 2.119184 1.086887 5.766689 4.602082 14 H 2.793564 2.117747 1.088285 4.879957 3.941220 15 H 4.518408 5.078704 5.417370 1.086959 2.118854 16 H 3.950445 4.993456 5.652151 1.088689 2.119198 6 7 8 9 10 6 C 0.000000 7 H 2.158116 0.000000 8 H 2.886574 2.545184 0.000000 9 H 2.209594 3.885869 3.264327 0.000000 10 H 1.097098 2.414377 3.838117 3.094413 0.000000 11 H 1.101295 2.502486 2.645329 2.580318 1.761905 12 H 2.176652 1.765303 3.096426 3.146513 2.537356 13 H 4.509623 4.127749 2.436280 3.932937 5.490334 14 H 3.927268 3.540795 3.076139 3.554867 4.709857 15 H 3.509419 5.442316 5.593895 2.439517 3.722647 16 H 2.784684 4.599804 5.512808 3.077578 2.447456 11 12 13 14 15 11 H 0.000000 12 H 3.072032 0.000000 13 H 4.687349 3.738138 0.000000 14 H 4.524565 2.468709 1.849989 0.000000 15 H 4.119168 4.397694 6.142168 5.285304 0.000000 16 H 3.501758 3.841557 6.563346 5.543453 1.849309 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 0.667476 0.907868 0.459783 2 6 0 1.706984 0.130479 -0.301675 3 6 0 2.346338 -0.951296 0.145621 4 6 0 -2.586389 -0.683417 0.184627 5 6 0 -1.383766 -0.400386 -0.317463 6 6 0 -0.713825 0.944522 -0.242760 7 1 0 1.012237 1.945757 0.579252 8 1 0 1.934161 0.502192 -1.303335 9 1 0 -0.815661 -1.187483 -0.814150 10 1 0 -1.365936 1.653179 0.282769 11 1 0 -0.573788 1.342480 -1.260045 12 1 0 0.553217 0.491252 1.468077 13 1 0 3.090864 -1.467100 -0.455169 14 1 0 2.151993 -1.360150 1.135284 15 1 0 -3.022188 -1.675957 0.104478 16 1 0 -3.185807 0.069206 0.694037 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057672 1.8562650 1.6103307 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6792870308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\GAUCHE 3 FINAL dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000112 -0.000017 -0.000030 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611329339 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0103 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 0.000000090 -0.000005354 -0.000006173 2 6 -0.000003087 -0.000007658 0.000006338 3 6 -0.000001442 0.000003223 -0.000012905 4 6 0.000007645 -0.000001434 -0.000000047 5 6 -0.000002933 0.000000205 0.000010692 6 6 0.000000656 -0.000006023 -0.000001808 7 1 0.000000391 0.000002897 -0.000001913 8 1 -0.000000174 0.000002541 -0.000004746 9 1 0.000000215 -0.000000483 0.000000837 10 1 0.000001517 0.000002443 0.000001347 11 1 -0.000000136 0.000003803 -0.000002096 12 1 0.000000456 0.000002093 0.000001948 13 1 -0.000000384 -0.000001344 -0.000000347 14 1 0.000000496 0.000000679 0.000001111 15 1 -0.000003007 0.000001832 0.000003834 16 1 -0.000000303 0.000002580 0.000003929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012905 RMS 0.000003847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005729 RMS 0.000002125 Search for a local minimum. Step number 7 out of a maximum of 78 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 1 2 3 4 5 6 7 DE= -5.67D-08 DEPred=-4.53D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.04D-03 DXMaxT set to 3.36D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00256 0.00325 0.00644 0.01702 0.01721 Eigenvalues --- 0.03128 0.03195 0.03202 0.03241 0.03977 Eigenvalues --- 0.04291 0.05052 0.05396 0.09450 0.09543 Eigenvalues --- 0.12599 0.13023 0.14653 0.15996 0.16000 Eigenvalues --- 0.16005 0.16011 0.16095 0.21331 0.21973 Eigenvalues --- 0.21977 0.22211 0.28138 0.31073 0.31475 Eigenvalues --- 0.35063 0.35216 0.35512 0.35604 0.36389 Eigenvalues --- 0.36640 0.36664 0.36759 0.36796 0.37845 Eigenvalues --- 0.62867 0.68729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97239 0.06584 -0.06217 0.02213 0.00181 Iteration 1 RMS(Cart)= 0.00013350 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84385 0.00000 0.00001 -0.00001 0.00000 2.84385 R2 2.92932 -0.00001 0.00000 -0.00001 -0.00002 2.92930 R3 2.07900 0.00000 0.00000 0.00001 0.00001 2.07900 R4 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R5 2.52056 -0.00001 0.00000 -0.00001 -0.00001 2.52055 R6 2.06414 0.00000 0.00000 0.00001 0.00001 2.06414 R7 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R8 2.05656 0.00000 0.00000 0.00000 0.00001 2.05657 R9 2.52015 0.00000 0.00000 -0.00001 -0.00001 2.52014 R10 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 R12 2.84288 0.00000 0.00001 -0.00001 0.00000 2.84288 R13 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R14 2.07321 0.00000 0.00000 0.00000 0.00000 2.07322 R15 2.08115 0.00000 0.00000 0.00001 0.00001 2.08115 A1 1.98058 0.00000 -0.00001 -0.00001 -0.00002 1.98057 A2 1.90267 0.00000 -0.00001 0.00001 0.00000 1.90267 A3 1.91862 0.00000 0.00001 0.00002 0.00003 1.91865 A4 1.88195 0.00000 -0.00001 0.00000 -0.00001 1.88194 A5 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A6 1.86620 0.00000 0.00001 -0.00002 -0.00001 1.86619 A7 2.18999 0.00000 -0.00001 0.00002 0.00002 2.19001 A8 2.01736 0.00000 0.00000 -0.00002 -0.00002 2.01734 A9 2.07582 0.00000 0.00001 0.00000 0.00001 2.07583 A10 2.12689 0.00000 0.00000 0.00002 0.00002 2.12692 A11 2.12240 0.00000 0.00000 -0.00002 -0.00002 2.12238 A12 2.03388 0.00000 0.00000 0.00000 -0.00001 2.03387 A13 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A14 2.12464 0.00000 0.00000 -0.00001 -0.00001 2.12463 A15 2.03199 0.00000 0.00000 -0.00001 -0.00001 2.03197 A16 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A17 2.08075 0.00000 0.00001 0.00001 0.00001 2.08076 A18 2.02186 0.00000 0.00000 -0.00001 -0.00001 2.02185 A19 1.98034 0.00000 -0.00001 -0.00001 -0.00002 1.98032 A20 1.90481 0.00000 -0.00001 0.00000 0.00000 1.90480 A21 1.89007 0.00000 0.00001 -0.00001 0.00000 1.89007 A22 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A23 1.91113 0.00000 0.00000 0.00003 0.00004 1.91117 A24 1.85943 0.00000 0.00001 -0.00002 -0.00001 1.85942 D1 -2.08454 0.00000 -0.00002 0.00005 0.00004 -2.08450 D2 1.05171 0.00000 -0.00001 0.00009 0.00008 1.05179 D3 2.10108 0.00000 0.00001 0.00005 0.00005 2.10113 D4 -1.04586 0.00000 0.00001 0.00008 0.00010 -1.04576 D5 0.06073 0.00000 -0.00001 0.00005 0.00005 0.06077 D6 -3.08621 0.00000 0.00000 0.00009 0.00009 -3.08612 D7 1.15743 0.00000 0.00013 0.00001 0.00014 1.15757 D8 -2.98573 0.00000 0.00012 0.00001 0.00013 -2.98560 D9 -0.96817 0.00000 0.00013 -0.00001 0.00011 -0.96805 D10 -3.01648 0.00000 0.00011 0.00002 0.00013 -3.01635 D11 -0.87645 0.00000 0.00009 0.00002 0.00012 -0.87633 D12 1.14112 0.00000 0.00011 0.00000 0.00010 1.14122 D13 -0.99257 0.00000 0.00012 0.00000 0.00012 -0.99245 D14 1.14746 0.00000 0.00011 0.00000 0.00011 1.14757 D15 -3.11816 0.00000 0.00012 -0.00003 0.00009 -3.11807 D16 -3.13878 0.00000 0.00001 0.00005 0.00005 -3.13873 D17 -0.00276 0.00000 0.00000 -0.00001 0.00000 -0.00277 D18 0.00832 0.00000 0.00000 0.00001 0.00001 0.00832 D19 -3.13885 0.00000 0.00000 -0.00005 -0.00005 -3.13890 D20 -3.13823 0.00000 -0.00001 -0.00007 -0.00008 -3.13831 D21 -0.01065 0.00000 0.00000 -0.00001 -0.00001 -0.01066 D22 0.00714 0.00000 0.00000 -0.00002 -0.00002 0.00712 D23 3.13472 0.00000 0.00000 0.00004 0.00004 3.13477 D24 2.13149 0.00000 0.00000 0.00016 0.00016 2.13165 D25 -0.00343 0.00000 0.00002 0.00016 0.00017 -0.00325 D26 -2.03789 0.00000 0.00000 0.00016 0.00016 -2.03773 D27 -0.99652 0.00000 -0.00001 0.00010 0.00009 -0.99642 D28 -3.13143 0.00000 0.00001 0.00010 0.00011 -3.13132 D29 1.11729 0.00000 0.00000 0.00010 0.00010 1.11739 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.509472D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5049 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5501 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1002 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3338 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0869 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3336 -DE/DX = 0.0 ! ! R10 R(4,15) 1.087 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0887 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5044 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0971 -DE/DX = 0.0 ! ! R15 R(6,11) 1.1013 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.4789 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0151 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.9287 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8275 -DE/DX = 0.0 ! ! A5 A(6,1,12) 109.436 -DE/DX = 0.0 ! ! A6 A(7,1,12) 106.9253 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.4771 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.5864 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.9358 -DE/DX = 0.0 ! ! A10 A(2,3,13) 121.862 -DE/DX = 0.0 ! ! A11 A(2,3,14) 121.6046 -DE/DX = 0.0 ! ! A12 A(13,3,14) 116.5327 -DE/DX = 0.0 ! ! A13 A(5,4,15) 121.8427 -DE/DX = 0.0 ! ! A14 A(5,4,16) 121.7327 -DE/DX = 0.0 ! ! A15 A(15,4,16) 116.4242 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.9334 -DE/DX = 0.0 ! ! A17 A(4,5,9) 119.218 -DE/DX = 0.0 ! ! A18 A(6,5,9) 115.8442 -DE/DX = 0.0 ! ! A19 A(1,6,5) 113.4651 -DE/DX = 0.0 ! ! A20 A(1,6,10) 109.1374 -DE/DX = 0.0 ! ! A21 A(1,6,11) 108.2932 -DE/DX = 0.0 ! ! A22 A(5,6,10) 109.6667 -DE/DX = 0.0 ! ! A23 A(5,6,11) 109.4998 -DE/DX = 0.0 ! ! A24 A(10,6,11) 106.5377 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -119.4351 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 60.2588 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 120.3829 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -59.9232 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 3.4794 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -176.8267 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 66.3156 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -171.0698 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -55.4719 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -172.8314 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -50.2168 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 65.3811 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -56.8698 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 65.7448 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -178.6573 -DE/DX = 0.0 ! ! D16 D(1,2,3,13) -179.8391 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -0.1583 -DE/DX = 0.0 ! ! D18 D(8,2,3,13) 0.4764 -DE/DX = 0.0 ! ! D19 D(8,2,3,14) -179.8428 -DE/DX = 0.0 ! ! D20 D(15,4,5,6) -179.8076 -DE/DX = 0.0 ! ! D21 D(15,4,5,9) -0.6104 -DE/DX = 0.0 ! ! D22 D(16,4,5,6) 0.4092 -DE/DX = 0.0 ! ! D23 D(16,4,5,9) 179.6064 -DE/DX = 0.0 ! ! D24 D(4,5,6,1) 122.1254 -DE/DX = 0.0 ! ! D25 D(4,5,6,10) -0.1963 -DE/DX = 0.0 ! ! D26 D(4,5,6,11) -116.7625 -DE/DX = 0.0 ! ! D27 D(9,5,6,1) -57.0961 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -179.4177 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) 64.016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667714 0.901065 0.467099 2 6 0 1.708327 0.123133 -0.292294 3 6 0 2.341058 -0.963157 0.153472 4 6 0 -2.590736 -0.676275 0.167032 5 6 0 -1.384321 -0.395627 -0.327239 6 6 0 -0.709603 0.946309 -0.242728 7 1 0 1.015831 1.937047 0.593204 8 1 0 1.942370 0.498543 -1.290991 9 1 0 -0.816576 -1.182646 -0.824462 10 1 0 -1.361812 1.655082 0.282521 11 1 0 -0.562511 1.348373 -1.257400 12 1 0 0.546377 0.480284 1.472833 13 1 0 3.086834 -1.479097 -0.445650 14 1 0 2.139768 -1.375779 1.140177 15 1 0 -3.029926 -1.666734 0.079962 16 1 0 -3.189996 0.076333 0.676650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504902 0.000000 3 C 2.524632 1.333822 0.000000 4 C 3.632566 4.396814 4.940149 0.000000 5 C 2.554062 3.136049 3.798898 1.333605 0.000000 6 C 1.550129 2.554693 3.620713 2.517805 1.504387 7 H 1.100157 2.133996 3.218815 4.474192 3.471212 8 H 2.208541 1.092293 2.093321 4.904597 3.577042 9 H 2.865850 2.891954 3.312881 2.094544 1.090396 10 H 2.172921 3.478941 4.536857 2.637957 2.139561 11 H 2.165048 2.754877 3.970446 3.200296 2.140585 12 H 1.096942 2.143212 2.654264 3.589460 2.781200 13 H 3.514317 2.119184 1.086887 5.766689 4.602082 14 H 2.793564 2.117747 1.088285 4.879957 3.941220 15 H 4.518408 5.078704 5.417370 1.086959 2.118854 16 H 3.950445 4.993456 5.652151 1.088689 2.119198 6 7 8 9 10 6 C 0.000000 7 H 2.158116 0.000000 8 H 2.886574 2.545184 0.000000 9 H 2.209594 3.885869 3.264327 0.000000 10 H 1.097098 2.414377 3.838117 3.094413 0.000000 11 H 1.101295 2.502486 2.645329 2.580318 1.761905 12 H 2.176652 1.765303 3.096426 3.146513 2.537356 13 H 4.509623 4.127749 2.436280 3.932937 5.490334 14 H 3.927268 3.540795 3.076139 3.554867 4.709857 15 H 3.509419 5.442316 5.593895 2.439517 3.722647 16 H 2.784684 4.599804 5.512808 3.077578 2.447456 11 12 13 14 15 11 H 0.000000 12 H 3.072032 0.000000 13 H 4.687349 3.738138 0.000000 14 H 4.524565 2.468709 1.849989 0.000000 15 H 4.119168 4.397694 6.142168 5.285304 0.000000 16 H 3.501758 3.841557 6.563346 5.543453 1.849309 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 0.667476 0.907868 0.459783 2 6 0 1.706984 0.130479 -0.301675 3 6 0 2.346338 -0.951296 0.145621 4 6 0 -2.586389 -0.683417 0.184627 5 6 0 -1.383766 -0.400386 -0.317463 6 6 0 -0.713825 0.944522 -0.242760 7 1 0 1.012237 1.945757 0.579252 8 1 0 1.934161 0.502192 -1.303335 9 1 0 -0.815661 -1.187483 -0.814150 10 1 0 -1.365936 1.653179 0.282769 11 1 0 -0.573788 1.342480 -1.260045 12 1 0 0.553217 0.491252 1.468077 13 1 0 3.090864 -1.467100 -0.455169 14 1 0 2.151993 -1.360150 1.135284 15 1 0 -3.022188 -1.675957 0.104478 16 1 0 -3.185807 0.069206 0.694037 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057672 1.8562650 1.6103307 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18778 -10.18756 -10.18744 -10.18300 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47015 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39005 -0.36727 -0.36042 -0.33537 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01897 0.02874 0.11466 0.12530 0.13009 Alpha virt. eigenvalues -- 0.13418 0.15068 0.17380 0.18028 0.18907 Alpha virt. eigenvalues -- 0.19362 0.20125 0.23669 0.29428 0.31094 Alpha virt. eigenvalues -- 0.37093 0.37666 0.49247 0.49560 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55685 0.57958 0.61595 0.62900 Alpha virt. eigenvalues -- 0.63980 0.66328 0.67688 0.68830 0.70119 Alpha virt. eigenvalues -- 0.72195 0.76130 0.83431 0.84660 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88743 0.89644 0.92161 0.92667 Alpha virt. eigenvalues -- 0.93610 0.96695 0.97784 1.00044 1.07854 Alpha virt. eigenvalues -- 1.14002 1.15091 1.23569 1.27753 1.38527 Alpha virt. eigenvalues -- 1.42077 1.47740 1.51558 1.57193 1.63024 Alpha virt. eigenvalues -- 1.68434 1.71001 1.80591 1.84180 1.87285 Alpha virt. eigenvalues -- 1.89312 1.94669 1.98398 1.98788 2.05190 Alpha virt. eigenvalues -- 2.09375 2.17600 2.19312 2.23505 2.24568 Alpha virt. eigenvalues -- 2.33399 2.36190 2.43007 2.48729 2.50197 Alpha virt. eigenvalues -- 2.57097 2.61792 2.77960 2.79474 2.87493 Alpha virt. eigenvalues -- 2.89327 4.10884 4.13186 4.18459 4.33352 Alpha virt. eigenvalues -- 4.42184 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.052026 0.402617 -0.035079 -0.000981 -0.046181 0.344350 2 C 0.402617 4.767296 0.684269 0.000197 -0.003544 -0.046794 3 C -0.035079 0.684269 5.007558 0.000122 0.000576 -0.001487 4 C -0.000981 0.000197 0.000122 5.009171 0.685401 -0.034875 5 C -0.046181 -0.003544 0.000576 0.685401 4.771146 0.395991 6 C 0.344350 -0.046794 -0.001487 -0.034875 0.395991 5.066794 7 H 0.359605 -0.034318 0.000964 -0.000035 0.005399 -0.037634 8 H -0.058211 0.366366 -0.047392 -0.000007 -0.000439 -0.001344 9 H -0.003506 0.008092 0.002269 -0.045464 0.366789 -0.058080 10 H -0.029086 0.004308 -0.000091 -0.006152 -0.039719 0.363186 11 H -0.045820 -0.005499 0.000216 0.000224 -0.036259 0.365010 12 H 0.365763 -0.039244 -0.006400 0.001506 -0.002275 -0.036372 13 H 0.005031 -0.024837 0.364646 0.000001 -0.000029 -0.000124 14 H -0.012320 -0.034785 0.369255 -0.000009 0.000022 0.000224 15 H -0.000119 0.000002 0.000002 0.366551 -0.026045 0.005046 16 H 0.000134 0.000009 -0.000001 0.367732 -0.034917 -0.012368 7 8 9 10 11 12 1 C 0.359605 -0.058211 -0.003506 -0.029086 -0.045820 0.365763 2 C -0.034318 0.366366 0.008092 0.004308 -0.005499 -0.039244 3 C 0.000964 -0.047392 0.002269 -0.000091 0.000216 -0.006400 4 C -0.000035 -0.000007 -0.045464 -0.006152 0.000224 0.001506 5 C 0.005399 -0.000439 0.366789 -0.039719 -0.036259 -0.002275 6 C -0.037634 -0.001344 -0.058080 0.363186 0.365010 -0.036372 7 H 0.604318 -0.002071 0.000061 -0.003733 -0.002237 -0.033752 8 H -0.002071 0.612346 0.000132 -0.000071 0.004442 0.005396 9 H 0.000061 0.000132 0.593643 0.005396 -0.001114 0.000036 10 H -0.003733 -0.000071 0.005396 0.596557 -0.034637 -0.002256 11 H -0.002237 0.004442 -0.001114 -0.034637 0.606817 0.005776 12 H -0.033752 0.005396 0.000036 -0.002256 0.005776 0.589717 13 H -0.000211 -0.008274 0.000036 0.000003 0.000004 0.000060 14 H 0.000149 0.006123 0.000054 -0.000008 0.000022 0.006851 15 H 0.000003 0.000000 -0.007781 0.000048 -0.000217 -0.000046 16 H -0.000015 0.000000 0.005910 0.007215 0.000193 0.000049 13 14 15 16 1 C 0.005031 -0.012320 -0.000119 0.000134 2 C -0.024837 -0.034785 0.000002 0.000009 3 C 0.364646 0.369255 0.000002 -0.000001 4 C 0.000001 -0.000009 0.366551 0.367732 5 C -0.000029 0.000022 -0.026045 -0.034917 6 C -0.000124 0.000224 0.005046 -0.012368 7 H -0.000211 0.000149 0.000003 -0.000015 8 H -0.008274 0.006123 0.000000 0.000000 9 H 0.000036 0.000054 -0.007781 0.005910 10 H 0.000003 -0.000008 0.000048 0.007215 11 H 0.000004 0.000022 -0.000217 0.000193 12 H 0.000060 0.006851 -0.000046 0.000049 13 H 0.568992 -0.043572 0.000000 0.000000 14 H -0.043572 0.570651 0.000000 0.000000 15 H 0.000000 0.000000 0.569431 -0.044167 16 H 0.000000 0.000000 -0.044167 0.577877 Mulliken charges: 1 1 C -0.298223 2 C -0.044135 3 C -0.339426 4 C -0.343382 5 C -0.035918 6 C -0.311522 7 H 0.143505 8 H 0.123005 9 H 0.133529 10 H 0.139041 11 H 0.143079 12 H 0.145189 13 H 0.138275 14 H 0.137343 15 H 0.137291 16 H 0.132350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009529 2 C 0.078871 3 C -0.063808 4 C -0.073742 5 C 0.097611 6 C -0.029403 Electronic spatial extent (au): = 790.1882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1513 Y= 0.3577 Z= -0.0770 Tot= 0.3959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1585 YY= -36.8591 ZZ= -38.0933 XY= -0.6751 XZ= -1.6055 YZ= -0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1215 YY= 1.1779 ZZ= -0.0564 XY= -0.6751 XZ= -1.6055 YZ= -0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9400 YYY= 0.1236 ZZZ= -0.1782 XYY= -0.4411 XXY= -4.3093 XXZ= 0.8177 XZZ= 3.4670 YZZ= 0.6888 YYZ= -0.0976 XYZ= -1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0823 YYYY= -212.0990 ZZZZ= -92.1654 XXXY= -9.6281 XXXZ= -24.4500 YYYX= 3.9226 YYYZ= 1.4200 ZZZX= -1.1601 ZZZY= -2.1085 XXYY= -153.7126 XXZZ= -148.1177 YYZZ= -51.0896 XXYZ= 1.7947 YYXZ= 0.5420 ZZXY= -3.0970 N-N= 2.156792870308D+02 E-N=-9.733603142512D+02 KE= 2.322205846507D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d)|C6H10|YHL211|17-Ma r-2014|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required| |0,1|C,0.6677136691,0.9010652784,0.4670985094|C,1.7083265887,0.1231332 504,-0.292294032|C,2.3410579027,-0.9631565465,0.1534716532|C,-2.590735 7905,-0.6762748661,0.1670316851|C,-1.3843213991,-0.3956269551,-0.32723 9255|C,-0.709602628,0.9463088106,-0.2427277308|H,1.0158308074,1.937047 0996,0.5932039989|H,1.9423696812,0.4985431476,-1.2909911434|H,-0.81657 62517,-1.1826458421,-0.824462209|H,-1.3618121895,1.6550820556,0.282521 3244|H,-0.5625113139,1.3483727345,-1.2573995312|H,0.5463767414,0.48028 37803,1.4728330443|H,3.0868342509,-1.4790967983,-0.4456501622|H,2.1397 676601,-1.3757793345,1.1401772485|H,-3.0299260467,-1.6667342865,0.0799 62492|H,-3.1899956818,0.0763334721,0.6766501078||Version=EM64W-G09RevD .01|State=1-A|HF=-234.6113293|RMSD=4.687e-009|RMSF=3.847e-006|Dipole=0 .0602197,0.1406282,-0.029343|Quadrupole=-0.8246887,0.8798585,-0.055169 8,-0.4896518,-1.2002709,-0.0289513|PG=C01 [X(C6H10)]||@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 12:04:33 2014.