Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11328. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\gauche 3\AN NYGAUCHE1ST 631.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 2.27586 -0.96978 0.13281 H 2.0431 -1.40265 1.08828 H 3.00767 -1.48597 -0.45905 C 1.69713 0.1356 -0.28706 H 1.95596 0.53991 -1.25144 C 0.65964 0.91635 0.48222 H 0.5152 0.48262 1.46469 H 1.00995 1.93631 0.61602 C -0.70277 0.95808 -0.26264 H -1.36266 1.65956 0.23564 H -0.53578 1.3258 -1.27201 C -1.35251 -0.40214 -0.31717 H -0.77275 -1.17427 -0.7899 C -2.53786 -0.68341 0.18131 H -2.95472 -1.67107 0.12554 H -3.14284 0.0615 0.66536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 estimate D2E/DX2 ! ! R2 R(1,3) 1.0735 estimate D2E/DX2 ! ! R3 R(1,4) 1.3165 estimate D2E/DX2 ! ! R4 R(4,5) 1.0773 estimate D2E/DX2 ! ! R5 R(4,6) 1.5092 estimate D2E/DX2 ! ! R6 R(6,7) 1.0836 estimate D2E/DX2 ! ! R7 R(6,8) 1.0867 estimate D2E/DX2 ! ! R8 R(6,9) 1.5533 estimate D2E/DX2 ! ! R9 R(9,10) 1.0844 estimate D2E/DX2 ! ! R10 R(9,11) 1.0872 estimate D2E/DX2 ! ! R11 R(9,12) 1.5084 estimate D2E/DX2 ! ! R12 R(12,13) 1.0751 estimate D2E/DX2 ! ! R13 R(12,14) 1.3163 estimate D2E/DX2 ! ! R14 R(14,15) 1.0735 estimate D2E/DX2 ! ! R15 R(14,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3756 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.7802 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8439 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6716 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.0298 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.2978 estimate D2E/DX2 ! ! A7 A(4,6,7) 110.286 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.0685 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.8651 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.8795 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.185 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.4557 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.3169 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.6383 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.7725 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.536 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.7446 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.7306 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5469 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.5336 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9128 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.7771 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.9606 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2623 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9841 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.3294 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1982 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.8529 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 4.5299 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 122.8302 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -117.1947 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -175.8019 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -57.5017 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 62.4735 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -170.5926 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -53.5163 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 67.7064 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 67.0517 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -175.872 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -54.6493 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -50.2591 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 66.8173 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -171.96 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -58.2096 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 120.8442 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -179.6637 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -0.6099 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 62.3782 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -118.5679 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.4261 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.6498 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.411 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.6649 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 2.275855 -0.969784 0.132812 2 1 0 2.043101 -1.402654 1.088279 3 1 0 3.007666 -1.485971 -0.459050 4 6 0 1.697132 0.135602 -0.287059 5 1 0 1.955961 0.539906 -1.251439 6 6 0 0.659636 0.916354 0.482222 7 1 0 0.515199 0.482623 1.464693 8 1 0 1.009946 1.936311 0.616016 9 6 0 -0.702767 0.958082 -0.262641 10 1 0 -1.362661 1.659562 0.235643 11 1 0 -0.535784 1.325797 -1.272014 12 6 0 -1.352514 -0.402137 -0.317171 13 1 0 -0.772748 -1.174266 -0.789895 14 6 0 -2.537861 -0.683407 0.181314 15 1 0 -2.954723 -1.671073 0.125537 16 1 0 -3.142842 0.061503 0.665364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074462 0.000000 3 H 1.073451 1.825255 0.000000 4 C 1.316469 2.092243 2.092028 0.000000 5 H 2.073077 3.042271 2.416225 1.077257 0.000000 6 C 2.508340 2.767504 3.488611 1.509227 2.197215 7 H 2.642594 2.455696 3.713293 2.141500 3.075134 8 H 3.206462 3.526915 4.105931 2.128455 2.516402 9 C 3.570048 3.864952 4.447391 2.537043 2.867303 10 H 4.490304 4.658688 5.429248 3.458035 3.805035 11 H 3.892113 4.434645 4.595975 2.715256 2.612822 12 C 3.699969 3.808743 4.495108 3.096839 3.564591 13 H 3.191736 3.392448 3.807643 2.840582 3.255344 14 C 4.822471 4.724946 5.639773 4.338815 4.872752 15 H 5.277386 5.096780 5.993837 5.007401 5.558715 16 H 5.541610 5.405240 6.441097 4.933351 5.468162 6 7 8 9 10 6 C 0.000000 7 H 1.083621 0.000000 8 H 1.086706 1.754490 0.000000 9 C 1.553288 2.166376 2.159249 0.000000 10 H 2.168604 2.534188 2.418788 1.084353 0.000000 11 H 2.161947 3.050422 2.515286 1.087167 1.751615 12 C 2.534994 2.728771 3.452592 1.508423 2.134551 13 H 2.835612 3.080139 3.851009 2.197681 3.070880 14 C 3.588003 3.511106 4.431571 2.501830 2.621746 15 H 4.459327 4.297919 5.382601 3.483453 3.693225 16 H 3.901686 3.767961 4.556642 2.760256 2.430534 11 12 13 14 15 11 H 0.000000 12 C 2.136476 0.000000 13 H 2.557128 1.075072 0.000000 14 C 3.187064 1.316301 2.073599 0.000000 15 H 4.097029 2.091235 2.417819 1.073485 0.000000 16 H 3.485488 2.094185 3.043394 1.074801 1.824451 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 2.275855 -0.969784 0.132812 2 1 0 2.043101 -1.402654 1.088279 3 1 0 3.007666 -1.485971 -0.459050 4 6 0 1.697132 0.135602 -0.287059 5 1 0 1.955961 0.539906 -1.251439 6 6 0 0.659636 0.916354 0.482222 7 1 0 0.515199 0.482623 1.464693 8 1 0 1.009946 1.936311 0.616016 9 6 0 -0.702767 0.958082 -0.262641 10 1 0 -1.362661 1.659562 0.235643 11 1 0 -0.535784 1.325797 -1.272014 12 6 0 -1.352514 -0.402137 -0.317171 13 1 0 -0.772748 -1.174266 -0.789895 14 6 0 -2.537861 -0.683407 0.181314 15 1 0 -2.954723 -1.671073 0.125537 16 1 0 -3.142842 0.061503 0.665364 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080008 1.9301783 1.6595838 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 217.6648900759 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= 3.93D-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) = -234.609140066 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 -- -10.18375 -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 -0.54630 -0.47254 -0.46008 -0.43076 Alpha occ. eigenvalues -- -0.42870 -0.39131 -0.36968 -0.36082 -0.33496 Alpha occ. eigenvalues -- -0.32699 -0.26018 -0.24719 Alpha virt. eigenvalues -- 0.02289 0.03389 0.11778 0.13007 0.13412 Alpha virt. eigenvalues -- 0.13828 0.15497 0.17744 0.18532 0.19425 Alpha virt. eigenvalues -- 0.19713 0.20485 0.23476 0.29617 0.30828 Alpha virt. eigenvalues -- 0.37470 0.38058 0.49146 0.49637 0.52749 Alpha virt. eigenvalues -- 0.53627 0.55806 0.58051 0.61915 0.63037 Alpha virt. eigenvalues -- 0.64234 0.66512 0.68013 0.69391 0.70683 Alpha virt. eigenvalues -- 0.72680 0.76248 0.84179 0.85553 0.86411 Alpha virt. eigenvalues -- 0.87218 0.89828 0.90784 0.93345 0.94107 Alpha virt. eigenvalues -- 0.94858 0.98075 0.99096 1.00421 1.07889 Alpha virt. eigenvalues -- 1.14623 1.15598 1.24297 1.28950 1.39076 Alpha virt. eigenvalues -- 1.42139 1.48843 1.51409 1.57836 1.63382 Alpha virt. eigenvalues -- 1.68714 1.71514 1.81149 1.85460 1.87400 Alpha virt. eigenvalues -- 1.89776 1.96322 1.99665 2.00362 2.06602 Alpha virt. eigenvalues -- 2.10225 2.19123 2.20765 2.25228 2.25892 Alpha virt. eigenvalues -- 2.35240 2.38459 2.44552 2.50474 2.51711 Alpha virt. eigenvalues -- 2.58183 2.62382 2.79507 2.80843 2.89540 Alpha virt. eigenvalues -- 2.91163 4.12436 4.14805 4.19064 4.34167 Alpha virt. eigenvalues -- 4.42721 4.50698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.994782 0.370990 0.365884 0.694985 -0.049101 -0.035704 2 H 0.370990 0.570925 -0.045459 -0.034598 0.006637 -0.013598 3 H 0.365884 -0.045459 0.571038 -0.025161 -0.009058 0.005513 4 C 0.694985 -0.034598 -0.025161 4.755224 0.368516 0.403857 5 H -0.049101 0.006637 -0.009058 0.368516 0.612301 -0.058918 6 C -0.035704 -0.013598 0.005513 0.403857 -0.058918 5.050844 7 H -0.006640 0.006952 0.000056 -0.038789 0.005510 0.367778 8 H 0.001384 0.000179 -0.000230 -0.033336 -0.002279 0.360655 9 C -0.002054 0.000264 -0.000137 -0.047644 -0.001330 0.346128 10 H -0.000089 -0.000010 0.000004 0.004438 -0.000072 -0.029125 11 H 0.000288 0.000030 0.000003 -0.005786 0.004520 -0.045326 12 C 0.000251 0.000060 -0.000036 -0.004698 -0.000468 -0.047685 13 H 0.002921 0.000088 0.000047 0.008767 0.000161 -0.003631 14 C 0.000183 -0.000015 0.000001 0.000240 -0.000012 -0.001647 15 H 0.000003 0.000000 0.000000 0.000003 0.000000 -0.000131 16 H -0.000002 0.000000 0.000000 0.000010 0.000000 0.000169 7 8 9 10 11 12 1 C -0.006640 0.001384 -0.002054 -0.000089 0.000288 0.000251 2 H 0.006952 0.000179 0.000264 -0.000010 0.000030 0.000060 3 H 0.000056 -0.000230 -0.000137 0.000004 0.000003 -0.000036 4 C -0.038789 -0.033336 -0.047644 0.004438 -0.005786 -0.004698 5 H 0.005510 -0.002279 -0.001330 -0.000072 0.004520 -0.000468 6 C 0.367778 0.360655 0.346128 -0.029125 -0.045326 -0.047685 7 H 0.585843 -0.033928 -0.036833 -0.002006 0.005884 -0.002364 8 H -0.033928 0.600799 -0.036942 -0.003793 -0.001906 0.005492 9 C -0.036833 -0.036942 5.064342 0.364089 0.367100 0.398325 10 H -0.002006 -0.003793 0.364089 0.594725 -0.034806 -0.039352 11 H 0.005884 -0.001906 0.367100 -0.034806 0.601701 -0.035586 12 C -0.002364 0.005492 0.398325 -0.039352 -0.035586 4.759309 13 H 0.000063 0.000070 -0.059337 0.005615 -0.001231 0.368317 14 C 0.001739 -0.000020 -0.034995 -0.006398 0.000533 0.696106 15 H -0.000062 0.000004 0.005517 0.000043 -0.000234 -0.026528 16 H 0.000071 -0.000019 -0.013637 0.007405 0.000220 -0.034574 13 14 15 16 1 C 0.002921 0.000183 0.000003 -0.000002 2 H 0.000088 -0.000015 0.000000 0.000000 3 H 0.000047 0.000001 0.000000 0.000000 4 C 0.008767 0.000240 0.000003 0.000010 5 H 0.000161 -0.000012 0.000000 0.000000 6 C -0.003631 -0.001647 -0.000131 0.000169 7 H 0.000063 0.001739 -0.000062 0.000071 8 H 0.000070 -0.000020 0.000004 -0.000019 9 C -0.059337 -0.034995 0.005517 -0.013637 10 H 0.005615 -0.006398 0.000043 0.007405 11 H -0.001231 0.000533 -0.000234 0.000220 12 C 0.368317 0.696106 -0.026528 -0.034574 13 H 0.593129 -0.046920 -0.008497 0.006398 14 C -0.046920 4.997294 0.368021 0.369150 15 H -0.008497 0.368021 0.571585 -0.046152 16 H 0.006398 0.369150 -0.046152 0.578653 Mulliken charges: 1 1 C -0.338081 2 H 0.137554 3 H 0.137534 4 C -0.046028 5 H 0.123593 6 C -0.299181 7 H 0.146726 8 H 0.143866 9 C -0.312856 10 H 0.139332 11 H 0.144596 12 C -0.036569 13 H 0.134039 14 C -0.343260 15 H 0.136428 16 H 0.132307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062994 4 C 0.077565 6 C -0.008588 9 C -0.028928 12 C 0.097470 14 C -0.074524 Electronic spatial extent (au): = 769.8531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1666 Y= 0.3533 Z= -0.0786 Tot= 0.3984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0785 YY= -36.6563 ZZ= -38.0416 XY= -0.6052 XZ= -1.6773 YZ= -0.1271 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1530 YY= 1.2691 ZZ= -0.1161 XY= -0.6052 XZ= -1.6773 YZ= -0.1271 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8435 YYY= -0.1067 ZZZ= -0.2195 XYY= -0.1625 XXY= -3.5129 XXZ= 0.5110 XZZ= 3.2174 YZZ= 0.7196 YYZ= 0.0092 XYZ= -1.4411 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.9889 YYYY= -213.6933 ZZZZ= -91.1964 XXXY= -8.4222 XXXZ= -23.9253 YYYX= 3.4414 YYYZ= 1.1478 ZZZX= -1.3468 ZZZY= -2.0997 XXYY= -149.1255 XXZZ= -142.7489 YYZZ= -51.2122 XXYZ= 1.4400 YYXZ= 0.2733 ZZXY= -2.7057 N-N= 2.176648900759D+02 E-N=-9.775657837753D+02 KE= 2.325029870936D+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 0.005910381 -0.009876926 0.002423512 2 1 -0.002141791 -0.003932375 0.008893155 3 1 0.006850345 -0.005001420 -0.005380781 4 6 -0.011831505 0.015298214 0.005813382 5 1 0.002560320 0.003492714 -0.009321963 6 6 -0.001408752 -0.004637314 -0.013268348 7 1 -0.000440771 -0.002814152 0.007882251 8 1 0.002346038 0.007883443 0.001625766 9 6 0.004466678 -0.010902563 0.006683521 10 1 -0.005206841 0.005638170 0.003049111 11 1 0.001059004 0.003633452 -0.007652845 12 6 0.012418601 0.014964935 -0.004307323 13 1 0.005341288 -0.007811764 -0.004538426 14 6 -0.010234271 -0.003758089 0.004027623 15 1 -0.004107094 -0.009179150 -0.000381874 16 1 -0.005581629 0.007002824 0.004453239 ------------------------------------------------------------------- Cartesian Forces: Max 0.015298214 RMS 0.007011550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022355892 RMS 0.005363282 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 0.00655 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04157 Eigenvalues --- 0.04157 0.05425 0.05439 0.09172 0.09178 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27373 0.31428 0.31509 Eigenvalues --- 0.35142 0.35196 0.35473 0.35560 0.36328 Eigenvalues --- 0.36596 0.36630 0.36672 0.36793 0.36797 Eigenvalues --- 0.62819 0.62862 RFO step: Lambda=-4.38994978D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03805410 RMS(Int)= 0.00020211 Iteration 2 RMS(Cart)= 0.00033897 RMS(Int)= 0.00002525 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00996 0.00000 0.02683 0.02683 2.05727 R2 2.02853 0.01004 0.00000 0.02696 0.02696 2.05549 R3 2.48777 0.02236 0.00000 0.03534 0.03534 2.52311 R4 2.03572 0.01027 0.00000 0.02793 0.02793 2.06365 R5 2.85202 -0.00031 0.00000 -0.00096 -0.00096 2.85106 R6 2.04775 0.00833 0.00000 0.02315 0.02315 2.07089 R7 2.05358 0.00836 0.00000 0.02345 0.02345 2.07702 R8 2.93529 0.00097 0.00000 0.00349 0.00349 2.93878 R9 2.04913 0.00822 0.00000 0.02288 0.02288 2.07201 R10 2.05445 0.00850 0.00000 0.02388 0.02388 2.07833 R11 2.85051 -0.00014 0.00000 -0.00043 -0.00043 2.85008 R12 2.03159 0.01049 0.00000 0.02832 0.02832 2.05991 R13 2.48745 0.02227 0.00000 0.03519 0.03519 2.52264 R14 2.02859 0.01006 0.00000 0.02702 0.02702 2.05561 R15 2.03108 0.01000 0.00000 0.02697 0.02697 2.05805 A1 2.03114 -0.00012 0.00000 -0.00073 -0.00073 2.03041 A2 2.12547 -0.00023 0.00000 -0.00142 -0.00142 2.12404 A3 2.12658 0.00035 0.00000 0.00214 0.00214 2.12872 A4 2.08866 -0.00123 0.00000 -0.00604 -0.00604 2.08262 A5 2.18218 0.00174 0.00000 0.00776 0.00776 2.18994 A6 2.01233 -0.00052 0.00000 -0.00172 -0.00172 2.01060 A7 1.92485 -0.00160 0.00000 -0.00503 -0.00515 1.91971 A8 1.90360 -0.00089 0.00000 -0.00240 -0.00239 1.90122 A9 1.95241 0.00428 0.00000 0.02218 0.02213 1.97454 A10 1.88285 0.00013 0.00000 -0.00998 -0.01002 1.87283 A11 1.90564 -0.00053 0.00000 0.00204 0.00199 1.90762 A12 1.89291 -0.00153 0.00000 -0.00802 -0.00804 1.88487 A13 1.90794 -0.00083 0.00000 -0.00150 -0.00154 1.90640 A14 1.89610 -0.00131 0.00000 -0.00525 -0.00531 1.89079 A15 1.95080 0.00428 0.00000 0.02239 0.02235 1.97314 A16 1.87686 0.00008 0.00000 -0.01090 -0.01094 1.86592 A17 1.91541 -0.00142 0.00000 -0.00463 -0.00469 1.91072 A18 1.91516 -0.00096 0.00000 -0.00139 -0.00142 1.91374 A19 2.01667 -0.00021 0.00000 -0.00025 -0.00025 2.01642 A20 2.17352 0.00129 0.00000 0.00576 0.00576 2.17928 A21 2.09287 -0.00108 0.00000 -0.00552 -0.00552 2.08736 A22 2.12541 0.00040 0.00000 0.00246 0.00246 2.12787 A23 2.12861 -0.00029 0.00000 -0.00179 -0.00179 2.12682 A24 2.02916 -0.00011 0.00000 -0.00067 -0.00067 2.02849 D1 -3.14131 -0.00004 0.00000 -0.00046 -0.00046 3.14141 D2 -0.00575 -0.00009 0.00000 -0.00290 -0.00290 -0.00865 D3 0.00346 0.00001 0.00000 0.00071 0.00070 0.00416 D4 3.13902 -0.00004 0.00000 -0.00174 -0.00174 3.13729 D5 0.07906 0.00075 0.00000 0.00275 0.00273 0.08179 D6 2.14379 -0.00058 0.00000 -0.01386 -0.01386 2.12994 D7 -2.04543 -0.00038 0.00000 -0.01148 -0.01146 -2.05689 D8 -3.06832 0.00070 0.00000 0.00038 0.00036 -3.06796 D9 -1.00359 -0.00063 0.00000 -0.01622 -0.01622 -1.01982 D10 1.09037 -0.00043 0.00000 -0.01384 -0.01383 1.07654 D11 -2.97740 0.00049 0.00000 0.00876 0.00881 -2.96859 D12 -0.93404 -0.00062 0.00000 -0.00810 -0.00805 -0.94208 D13 1.18170 0.00003 0.00000 0.00089 0.00091 1.18261 D14 1.17027 0.00003 0.00000 -0.00106 -0.00108 1.16919 D15 -3.06955 -0.00108 0.00000 -0.01792 -0.01794 -3.08748 D16 -0.95381 -0.00044 0.00000 -0.00894 -0.00898 -0.96279 D17 -0.87719 0.00103 0.00000 0.01427 0.01426 -0.86293 D18 1.16618 -0.00008 0.00000 -0.00259 -0.00260 1.16358 D19 -3.00127 0.00057 0.00000 0.00639 0.00636 -2.99491 D20 -1.01595 0.00012 0.00000 0.00145 0.00143 -1.01452 D21 2.10913 0.00010 0.00000 0.00075 0.00074 2.10987 D22 -3.13572 -0.00070 0.00000 -0.00836 -0.00835 3.13911 D23 -0.01064 -0.00072 0.00000 -0.00906 -0.00905 -0.01970 D24 1.08871 0.00062 0.00000 0.00851 0.00852 1.09722 D25 -2.06940 0.00060 0.00000 0.00781 0.00782 -2.06158 D26 -3.13158 0.00002 0.00000 0.00080 0.00080 -3.13078 D27 0.01134 0.00004 0.00000 0.00135 0.00135 0.01269 D28 -0.00717 0.00001 0.00000 0.00013 0.00013 -0.00705 D29 3.13574 0.00003 0.00000 0.00068 0.00068 3.13642 Item Value Threshold Converged? Maximum Force 0.022356 0.000450 NO RMS Force 0.005363 0.000300 NO Maximum Displacement 0.136092 0.001800 NO RMS Displacement 0.038198 0.001200 NO Predicted change in Energy=-2.222829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.329289 -0.969248 0.143907 2 1 0 2.106112 -1.405225 1.116171 3 1 0 3.079683 -1.481727 -0.453931 4 6 0 1.717287 0.136706 -0.286209 5 1 0 1.971180 0.540914 -1.268402 6 6 0 0.664494 0.906232 0.472533 7 1 0 0.530390 0.473457 1.470355 8 1 0 1.008123 1.941346 0.608588 9 6 0 -0.707551 0.947638 -0.258375 10 1 0 -1.366564 1.660849 0.250799 11 1 0 -0.545901 1.331820 -1.276138 12 6 0 -1.381547 -0.399880 -0.326057 13 1 0 -0.810005 -1.186898 -0.818162 14 6 0 -2.584951 -0.677479 0.180669 15 1 0 -3.022182 -1.671221 0.112999 16 1 0 -3.185263 0.079164 0.683863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088661 0.000000 3 H 1.087720 1.849030 0.000000 4 C 1.335170 2.120237 2.122164 0.000000 5 H 2.098439 3.080885 2.446062 1.092039 0.000000 6 C 2.529222 2.799173 3.520486 1.508719 2.207201 7 H 2.660245 2.477457 3.744932 2.146542 3.095354 8 H 3.230010 3.558477 4.139775 2.135486 2.532149 9 C 3.613679 3.916891 4.503687 2.556995 2.891570 10 H 4.537418 4.712659 5.490131 3.481598 3.834418 11 H 3.946918 4.499748 4.662288 2.744135 2.638426 12 C 3.783563 3.905701 4.592310 3.145200 3.607477 13 H 3.290610 3.506144 3.917813 2.902086 3.305002 14 C 4.923032 4.838476 5.756528 4.403422 4.933824 15 H 5.397403 5.232256 6.131074 5.088274 5.633425 16 H 5.639238 5.512617 6.555951 4.997934 5.532943 6 7 8 9 10 6 C 0.000000 7 H 1.095869 0.000000 8 H 1.099114 1.767928 0.000000 9 C 1.555136 2.178498 2.163936 0.000000 10 H 2.178029 2.548657 2.417815 1.096461 0.000000 11 H 2.168878 3.072201 2.517679 1.099804 1.764450 12 C 2.555379 2.765017 3.473532 1.508196 2.139997 13 H 2.867269 3.129017 3.889359 2.209095 3.092264 14 C 3.626599 3.562765 4.466715 2.521586 2.637643 15 H 4.512661 4.366100 5.435035 3.514806 3.723271 16 H 3.943264 3.818392 4.588886 2.789465 2.448864 11 12 13 14 15 11 H 0.000000 12 C 2.144702 0.000000 13 H 2.573603 1.090057 0.000000 14 C 3.212055 1.334921 2.099430 0.000000 15 H 4.132787 2.121500 2.448542 1.087784 0.000000 16 H 3.518094 2.121983 3.082343 1.089075 1.848331 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 2.331672 -0.964095 0.136544 2 1 0 2.111350 -1.403328 1.107994 3 1 0 3.081777 -1.473409 -0.464352 4 6 0 1.716690 0.141951 -0.289060 5 1 0 1.967767 0.549503 -1.270595 6 6 0 0.664040 0.907270 0.474121 7 1 0 0.532838 0.471333 1.470953 8 1 0 1.006002 1.942630 0.612484 9 6 0 -0.709607 0.948216 -0.253798 10 1 0 -1.368896 1.658692 0.258831 11 1 0 -0.550810 1.335671 -1.270770 12 6 0 -1.381205 -0.400369 -0.324011 13 1 0 -0.809212 -1.184866 -0.819604 14 6 0 -2.583022 -0.681718 0.184412 15 1 0 -3.018521 -1.676083 0.114751 16 1 0 -3.183703 0.072317 0.691065 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0450437 1.8628115 1.6129772 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 215.5310378241 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\dd611\Desktop\3rdyearlab\Y3C physical\week one\gauche 3\ANNYGAUCHE1ST 631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000978 -0.000642 -0.000820 Ang= -0.16 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) = -234.611258850 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 -0.000204836 0.000822660 -0.000771734 2 1 -0.000216691 0.000318335 -0.000218136 3 1 -0.000283589 0.000541830 0.000126166 4 6 -0.001071265 -0.000040825 0.001911998 5 1 0.000407012 -0.000642141 -0.000228980 6 6 -0.000339445 -0.001545604 -0.002823824 7 1 0.000078451 0.000163898 0.000601568 8 1 -0.000084996 0.000431013 0.000303936 9 6 0.000636120 -0.002617666 0.001984357 10 1 0.000087842 0.000550988 -0.000009596 11 1 -0.000142099 0.000435462 -0.000518256 12 6 -0.000234399 0.002071831 0.000390840 13 1 -0.000417835 -0.000586425 0.000153471 14 6 0.000972620 -0.000355108 -0.000534354 15 1 0.000371931 0.000413403 -0.000220083 16 1 0.000441179 0.000038348 -0.000147371 ------------------------------------------------------------------- Cartesian Forces: Max 0.002823824 RMS 0.000883336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002026098 RMS 0.000606951 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 3.3671D-01 Trust test= 9.53D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00644 0.00655 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 0.21774 0.21976 Eigenvalues --- 0.22000 0.22011 0.27313 0.30932 0.31472 Eigenvalues --- 0.34849 0.35181 0.35425 0.35523 0.36322 Eigenvalues --- 0.36565 0.36645 0.36700 0.36795 0.37709 Eigenvalues --- 0.62841 0.66923 RFO step: Lambda=-1.02321269D-04 EMin= 2.29944950D-03 Quartic linear search produced a step of -0.02028. Iteration 1 RMS(Cart)= 0.01818151 RMS(Int)= 0.00013100 Iteration 2 RMS(Cart)= 0.00023782 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05727 -0.00028 -0.00054 0.00038 -0.00016 2.05711 R2 2.05549 -0.00052 -0.00055 -0.00026 -0.00081 2.05469 R3 2.52311 -0.00200 -0.00072 -0.00162 -0.00234 2.52076 R4 2.06365 0.00006 -0.00057 0.00133 0.00077 2.06442 R5 2.85106 -0.00188 0.00002 -0.00591 -0.00589 2.84518 R6 2.07089 0.00047 -0.00047 0.00228 0.00181 2.07270 R7 2.07702 0.00042 -0.00048 0.00214 0.00166 2.07869 R8 2.93878 -0.00203 -0.00007 -0.00710 -0.00717 2.93161 R9 2.07201 0.00030 -0.00046 0.00179 0.00132 2.07333 R10 2.07833 0.00061 -0.00048 0.00270 0.00222 2.08054 R11 2.85008 -0.00190 0.00001 -0.00593 -0.00592 2.84416 R12 2.05991 0.00014 -0.00057 0.00155 0.00097 2.06088 R13 2.52264 -0.00198 -0.00071 -0.00160 -0.00231 2.52032 R14 2.05561 -0.00051 -0.00055 -0.00023 -0.00078 2.05483 R15 2.05805 -0.00029 -0.00055 0.00036 -0.00019 2.05787 A1 2.03041 0.00044 0.00001 0.00268 0.00270 2.03311 A2 2.12404 -0.00025 0.00003 -0.00160 -0.00157 2.12247 A3 2.12872 -0.00019 -0.00004 -0.00109 -0.00113 2.12759 A4 2.08262 -0.00076 0.00012 -0.00495 -0.00483 2.07779 A5 2.18994 -0.00008 -0.00016 -0.00002 -0.00018 2.18976 A6 2.01060 0.00084 0.00003 0.00499 0.00502 2.01562 A7 1.91971 -0.00015 0.00010 -0.00003 0.00007 1.91978 A8 1.90122 0.00016 0.00005 0.00175 0.00180 1.90301 A9 1.97454 0.00031 -0.00045 0.00316 0.00271 1.97726 A10 1.87283 -0.00015 0.00020 -0.00411 -0.00390 1.86893 A11 1.90762 0.00011 -0.00004 0.00145 0.00140 1.90903 A12 1.88487 -0.00030 0.00016 -0.00267 -0.00250 1.88237 A13 1.90640 -0.00033 0.00003 -0.00126 -0.00124 1.90516 A14 1.89079 -0.00001 0.00011 -0.00096 -0.00085 1.88994 A15 1.97314 0.00045 -0.00045 0.00383 0.00337 1.97651 A16 1.86592 -0.00012 0.00022 -0.00411 -0.00388 1.86204 A17 1.91072 0.00024 0.00010 0.00399 0.00408 1.91479 A18 1.91374 -0.00026 0.00003 -0.00200 -0.00197 1.91177 A19 2.01642 0.00074 0.00001 0.00454 0.00455 2.02097 A20 2.17928 -0.00002 -0.00012 0.00017 0.00005 2.17933 A21 2.08736 -0.00073 0.00011 -0.00468 -0.00457 2.08278 A22 2.12787 -0.00013 -0.00005 -0.00070 -0.00075 2.12712 A23 2.12682 -0.00031 0.00004 -0.00198 -0.00194 2.12488 A24 2.02849 0.00044 0.00001 0.00267 0.00268 2.03117 D1 3.14141 0.00005 0.00001 0.00110 0.00111 -3.14067 D2 -0.00865 0.00007 0.00006 0.00240 0.00245 -0.00620 D3 0.00416 0.00012 -0.00001 0.00349 0.00348 0.00765 D4 3.13729 0.00015 0.00004 0.00480 0.00483 -3.14107 D5 0.08179 0.00008 -0.00006 -0.00595 -0.00601 0.07579 D6 2.12994 -0.00010 0.00028 -0.00991 -0.00963 2.12030 D7 -2.05689 -0.00017 0.00023 -0.01003 -0.00980 -2.06669 D8 -3.06796 0.00010 -0.00001 -0.00474 -0.00474 -3.07270 D9 -1.01982 -0.00008 0.00033 -0.00870 -0.00837 -1.02819 D10 1.07654 -0.00015 0.00028 -0.00882 -0.00854 1.06800 D11 -2.96859 0.00015 -0.00018 -0.02108 -0.02126 -2.98985 D12 -0.94208 -0.00019 0.00016 -0.02717 -0.02701 -0.96909 D13 1.18261 -0.00023 -0.00002 -0.02788 -0.02790 1.15471 D14 1.16919 0.00004 0.00002 -0.02430 -0.02428 1.14491 D15 -3.08748 -0.00029 0.00036 -0.03039 -0.03003 -3.11751 D16 -0.96279 -0.00034 0.00018 -0.03111 -0.03092 -0.99371 D17 -0.86293 0.00033 -0.00029 -0.01873 -0.01902 -0.88195 D18 1.16358 0.00000 0.00005 -0.02482 -0.02477 1.13882 D19 -2.99491 -0.00005 -0.00013 -0.02553 -0.02566 -3.02057 D20 -1.01452 0.00001 -0.00003 0.00584 0.00581 -1.00870 D21 2.10987 0.00004 -0.00001 0.00771 0.00771 2.11757 D22 3.13911 -0.00005 0.00017 0.00195 0.00211 3.14122 D23 -0.01970 -0.00002 0.00018 0.00383 0.00401 -0.01569 D24 1.09722 0.00011 -0.00017 0.00576 0.00559 1.10281 D25 -2.06158 0.00014 -0.00016 0.00763 0.00748 -2.05410 D26 -3.13078 -0.00014 -0.00002 -0.00473 -0.00474 -3.13552 D27 0.01269 -0.00006 -0.00003 -0.00220 -0.00223 0.01046 D28 -0.00705 -0.00010 0.00000 -0.00269 -0.00270 -0.00974 D29 3.13642 -0.00002 -0.00001 -0.00017 -0.00019 3.13624 Item Value Threshold Converged? Maximum Force 0.002026 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.057496 0.001800 NO RMS Displacement 0.018158 0.001200 NO Predicted change in Energy=-5.283718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.324226 -0.970433 0.152134 2 1 0 2.110706 -1.389027 1.134063 3 1 0 3.069607 -1.490140 -0.444957 4 6 0 1.707470 0.126913 -0.289247 5 1 0 1.953281 0.510488 -1.282163 6 6 0 0.666750 0.908345 0.467790 7 1 0 0.540960 0.489125 1.473501 8 1 0 1.015203 1.944406 0.590860 9 6 0 -0.709001 0.951135 -0.247846 10 1 0 -1.365014 1.658231 0.275054 11 1 0 -0.558252 1.350849 -1.262564 12 6 0 -1.377318 -0.394829 -0.331239 13 1 0 -0.808334 -1.176730 -0.835458 14 6 0 -2.577726 -0.682626 0.173678 15 1 0 -3.012821 -1.675633 0.089990 16 1 0 -3.177141 0.066373 0.689016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088575 0.000000 3 H 1.087293 1.850140 0.000000 4 C 1.333931 2.118132 2.120029 0.000000 5 H 2.094740 3.077513 2.439183 1.092445 0.000000 6 C 2.525207 2.794073 3.515617 1.505602 2.208118 7 H 2.656381 2.471189 3.740592 2.144579 3.096577 8 H 3.225261 3.550630 4.133958 2.134738 2.538568 9 C 3.612876 3.916219 4.502950 2.553505 2.889935 10 H 4.531609 4.701522 5.486030 3.479013 3.841005 11 H 3.962121 4.513765 4.679857 2.752974 2.648469 12 C 3.777088 3.911757 4.581242 3.128880 3.580047 13 H 3.291022 3.527729 3.910134 2.885672 3.266920 14 C 4.910441 4.837637 5.738220 4.385494 4.906426 15 H 5.383794 5.236674 6.108724 5.066965 5.596793 16 H 5.623899 5.502506 6.536856 4.981976 5.513983 6 7 8 9 10 6 C 0.000000 7 H 1.096824 0.000000 8 H 1.099995 1.766863 0.000000 9 C 1.551340 2.176899 2.159373 0.000000 10 H 2.174291 2.536892 2.418070 1.097161 0.000000 11 H 2.165771 3.071952 2.502649 1.100977 1.763411 12 C 2.552434 2.778173 3.470798 1.505065 2.140747 13 H 2.867380 3.150707 3.886022 2.209743 3.095179 14 C 3.625509 3.576135 4.470400 2.517735 2.638287 15 H 4.512086 4.385161 5.438798 3.510218 3.723461 16 H 3.941238 3.823403 4.594822 2.784282 2.447280 11 12 13 14 15 11 H 0.000000 12 C 2.141407 0.000000 13 H 2.575581 1.090573 0.000000 14 C 3.205633 1.333698 2.096007 0.000000 15 H 4.124791 2.119614 2.442360 1.087370 0.000000 16 H 3.509575 2.119668 3.079054 1.088976 1.849437 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 2.328247 -0.961676 0.143684 2 1 0 2.120278 -1.379515 1.127125 3 1 0 3.072507 -1.480043 -0.455965 4 6 0 1.706350 0.133248 -0.296495 5 1 0 1.946664 0.516148 -1.291016 6 6 0 0.666697 0.912703 0.464037 7 1 0 0.546562 0.494526 1.470874 8 1 0 1.012660 1.949947 0.584133 9 6 0 -0.712312 0.950480 -0.245585 10 1 0 -1.368079 1.656392 0.279220 11 1 0 -0.567203 1.349210 -1.261512 12 6 0 -1.377055 -0.397542 -0.324163 13 1 0 -0.808016 -1.178487 -0.829800 14 6 0 -2.574382 -0.688130 0.186440 15 1 0 -3.006938 -1.682517 0.106049 16 1 0 -3.173707 0.059840 0.703375 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0289941 1.8724511 1.6193277 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 215.7952443438 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\dd611\Desktop\3rdyearlab\Y3C physical\week one\gauche 3\ANNYGAUCHE1ST 631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001953 -0.000763 -0.000358 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) = -234.611319688 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 0.000233772 -0.000037454 -0.000032429 2 1 -0.000026357 0.000090280 -0.000192132 3 1 -0.000186731 0.000175063 0.000092560 4 6 -0.000120265 0.000260936 0.000345021 5 1 0.000042776 -0.000248299 0.000052560 6 6 -0.000170768 -0.000200159 -0.000723495 7 1 0.000084378 0.000064158 0.000028815 8 1 0.000014391 -0.000002473 0.000174801 9 6 0.000329174 -0.000639830 0.000415544 10 1 0.000056219 -0.000011809 -0.000110151 11 1 -0.000106176 0.000153276 -0.000065538 12 6 -0.000089696 0.000476380 -0.000010038 13 1 -0.000203047 0.000022876 0.000186957 14 6 -0.000174063 -0.000226435 -0.000077311 15 1 0.000135979 0.000229432 -0.000029265 16 1 0.000180415 -0.000105943 -0.000055899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723495 RMS 0.000220955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579476 RMS 0.000157951 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= -6.08D-05 DEPred=-5.28D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 5.6628D-01 2.5195D-01 Trust test= 1.15D+00 RLast= 8.40D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00262 0.00607 0.00652 0.01703 0.01710 Eigenvalues --- 0.03144 0.03195 0.03195 0.03207 0.03958 Eigenvalues --- 0.04049 0.04883 0.05395 0.09411 0.09466 Eigenvalues --- 0.12761 0.12940 0.14511 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.20713 0.21971 Eigenvalues --- 0.22001 0.22023 0.27754 0.31002 0.31481 Eigenvalues --- 0.34910 0.35186 0.35507 0.35533 0.36341 Eigenvalues --- 0.36635 0.36655 0.36713 0.36795 0.37467 Eigenvalues --- 0.62839 0.66172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.62747891D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18026 -0.18026 Iteration 1 RMS(Cart)= 0.01146812 RMS(Int)= 0.00002445 Iteration 2 RMS(Cart)= 0.00004811 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05711 -0.00020 -0.00003 -0.00047 -0.00050 2.05661 R2 2.05469 -0.00026 -0.00015 -0.00065 -0.00080 2.05389 R3 2.52076 -0.00022 -0.00042 -0.00011 -0.00053 2.52023 R4 2.06442 -0.00013 0.00014 -0.00026 -0.00012 2.06430 R5 2.84518 -0.00030 -0.00106 -0.00095 -0.00201 2.84317 R6 2.07270 -0.00001 0.00033 0.00006 0.00039 2.07309 R7 2.07869 0.00002 0.00030 0.00016 0.00046 2.07915 R8 2.93161 -0.00023 -0.00129 -0.00073 -0.00202 2.92959 R9 2.07333 -0.00009 0.00024 -0.00021 0.00003 2.07336 R10 2.08054 0.00010 0.00040 0.00042 0.00082 2.08136 R11 2.84416 -0.00029 -0.00107 -0.00088 -0.00195 2.84221 R12 2.06088 -0.00021 0.00018 -0.00053 -0.00035 2.06053 R13 2.52032 -0.00017 -0.00042 -0.00002 -0.00044 2.51989 R14 2.05483 -0.00026 -0.00014 -0.00064 -0.00078 2.05405 R15 2.05787 -0.00020 -0.00003 -0.00047 -0.00050 2.05736 A1 2.03311 0.00008 0.00049 0.00053 0.00101 2.03412 A2 2.12247 -0.00002 -0.00028 -0.00012 -0.00040 2.12207 A3 2.12759 -0.00006 -0.00020 -0.00040 -0.00060 2.12698 A4 2.07779 -0.00024 -0.00087 -0.00162 -0.00249 2.07530 A5 2.18976 0.00006 -0.00003 0.00040 0.00037 2.19012 A6 2.01562 0.00018 0.00091 0.00122 0.00212 2.01775 A7 1.91978 -0.00017 0.00001 -0.00052 -0.00051 1.91927 A8 1.90301 -0.00013 0.00032 -0.00075 -0.00043 1.90258 A9 1.97726 0.00046 0.00049 0.00310 0.00359 1.98085 A10 1.86893 -0.00003 -0.00070 -0.00209 -0.00280 1.86613 A11 1.90903 -0.00004 0.00025 0.00057 0.00082 1.90985 A12 1.88237 -0.00012 -0.00045 -0.00061 -0.00107 1.88130 A13 1.90516 -0.00015 -0.00022 -0.00096 -0.00119 1.90397 A14 1.88994 -0.00012 -0.00015 0.00020 0.00004 1.88998 A15 1.97651 0.00058 0.00061 0.00375 0.00435 1.98087 A16 1.86204 0.00000 -0.00070 -0.00209 -0.00279 1.85925 A17 1.91479 -0.00020 0.00074 -0.00155 -0.00081 1.91398 A18 1.91177 -0.00014 -0.00035 0.00032 -0.00004 1.91173 A19 2.02097 0.00009 0.00082 0.00070 0.00152 2.02249 A20 2.17933 0.00015 0.00001 0.00086 0.00087 2.18021 A21 2.08278 -0.00025 -0.00082 -0.00155 -0.00238 2.08040 A22 2.12712 -0.00003 -0.00013 -0.00019 -0.00032 2.12680 A23 2.12488 -0.00005 -0.00035 -0.00033 -0.00068 2.12420 A24 2.03117 0.00008 0.00048 0.00052 0.00100 2.03217 D1 -3.14067 0.00004 0.00020 0.00118 0.00138 -3.13929 D2 -0.00620 0.00004 0.00044 0.00159 0.00203 -0.00417 D3 0.00765 0.00000 0.00063 -0.00021 0.00042 0.00806 D4 -3.14107 0.00001 0.00087 0.00020 0.00107 -3.14000 D5 0.07579 0.00007 -0.00108 -0.00615 -0.00724 0.06855 D6 2.12030 -0.00013 -0.00174 -0.00942 -0.01116 2.10914 D7 -2.06669 -0.00008 -0.00177 -0.00871 -0.01048 -2.07717 D8 -3.07270 0.00007 -0.00086 -0.00576 -0.00662 -3.07932 D9 -1.02819 -0.00013 -0.00151 -0.00903 -0.01054 -1.03873 D10 1.06800 -0.00007 -0.00154 -0.00832 -0.00986 1.05814 D11 -2.98985 0.00009 -0.00383 0.01267 0.00884 -2.98102 D12 -0.96909 -0.00006 -0.00487 0.00979 0.00492 -0.96417 D13 1.15471 0.00006 -0.00503 0.01279 0.00776 1.16247 D14 1.14491 0.00001 -0.00438 0.01074 0.00636 1.15127 D15 -3.11751 -0.00014 -0.00541 0.00785 0.00244 -3.11507 D16 -0.99371 -0.00001 -0.00557 0.01086 0.00528 -0.98843 D17 -0.88195 0.00013 -0.00343 0.01325 0.00982 -0.87213 D18 1.13882 -0.00001 -0.00446 0.01037 0.00591 1.14472 D19 -3.02057 0.00011 -0.00463 0.01337 0.00875 -3.01182 D20 -1.00870 -0.00001 0.00105 0.00334 0.00439 -1.00431 D21 2.11757 0.00000 0.00139 0.00391 0.00530 2.12287 D22 3.14122 -0.00006 0.00038 0.00312 0.00350 -3.13847 D23 -0.01569 -0.00006 0.00072 0.00368 0.00440 -0.01128 D24 1.10281 0.00014 0.00101 0.00635 0.00736 1.11017 D25 -2.05410 0.00015 0.00135 0.00692 0.00827 -2.04583 D26 -3.13552 -0.00003 -0.00085 -0.00117 -0.00202 -3.13754 D27 0.01046 -0.00005 -0.00040 -0.00195 -0.00235 0.00811 D28 -0.00974 -0.00002 -0.00049 -0.00056 -0.00105 -0.01080 D29 3.13624 -0.00004 -0.00003 -0.00135 -0.00139 3.13485 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.037347 0.001800 NO RMS Displacement 0.011451 0.001200 NO Predicted change in Energy=-8.959804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338390 -0.964030 0.152504 2 1 0 2.130469 -1.381912 1.135641 3 1 0 3.086430 -1.477991 -0.445469 4 6 0 1.710665 0.126246 -0.290079 5 1 0 1.951773 0.507017 -1.285153 6 6 0 0.666631 0.900893 0.467253 7 1 0 0.542938 0.479091 1.472370 8 1 0 1.012238 1.937565 0.595305 9 6 0 -0.708949 0.944913 -0.246314 10 1 0 -1.361575 1.655548 0.276056 11 1 0 -0.559051 1.345045 -1.261463 12 6 0 -1.384705 -0.396215 -0.329077 13 1 0 -0.820102 -1.183583 -0.829296 14 6 0 -2.588694 -0.676387 0.170970 15 1 0 -3.029091 -1.666466 0.085729 16 1 0 -3.184770 0.076713 0.683633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088309 0.000000 3 H 1.086872 1.850135 0.000000 4 C 1.333649 2.117417 2.119068 0.000000 5 H 2.092919 3.075749 2.435729 1.092379 0.000000 6 C 2.524240 2.792985 3.513912 1.504539 2.208542 7 H 2.654862 2.469205 3.738666 2.143434 3.096696 8 H 3.220871 3.544197 4.129347 2.133678 2.542698 9 C 3.617927 3.922526 4.507220 2.554734 2.889703 10 H 4.535107 4.707380 5.488571 3.478209 3.838590 11 H 3.965640 4.518398 4.682405 2.753302 2.647091 12 C 3.796810 3.933630 4.601612 3.139395 3.586362 13 H 3.314846 3.550518 3.936368 2.900205 3.278601 14 C 4.935508 4.868147 5.764512 4.397872 4.912900 15 H 5.413662 5.272983 6.141441 5.081372 5.604673 16 H 5.645400 5.530249 6.558957 4.991578 5.517731 6 7 8 9 10 6 C 0.000000 7 H 1.097031 0.000000 8 H 1.100241 1.765399 0.000000 9 C 1.550270 2.176715 2.157815 0.000000 10 H 2.172482 2.538187 2.411730 1.097175 0.000000 11 H 2.165185 3.072149 2.503520 1.101409 1.761936 12 C 2.554332 2.779781 3.470784 1.504034 2.139264 13 H 2.869923 3.149608 3.889540 2.209687 3.094457 14 C 3.629427 3.582722 4.469845 2.517177 2.637193 15 H 4.516111 4.391536 5.438847 3.508933 3.721910 16 H 3.944538 3.831426 4.591889 2.783570 2.445993 11 12 13 14 15 11 H 0.000000 12 C 2.140802 0.000000 13 H 2.578542 1.090387 0.000000 14 C 3.202734 1.333467 2.094206 0.000000 15 H 4.121314 2.118870 2.439279 1.086956 0.000000 16 H 3.505205 2.118838 3.077167 1.088710 1.849432 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 2.342966 -0.953758 0.144085 2 1 0 2.141218 -1.369745 1.129310 3 1 0 3.089800 -1.466802 -0.456178 4 6 0 1.709468 0.133262 -0.298281 5 1 0 1.944468 0.512217 -1.295507 6 6 0 0.666551 0.906426 0.462100 7 1 0 0.549150 0.486856 1.468904 8 1 0 1.009319 1.944571 0.585761 9 6 0 -0.712620 0.944004 -0.244875 10 1 0 -1.365064 1.653839 0.278808 11 1 0 -0.568990 1.341965 -1.261783 12 6 0 -1.384296 -0.399572 -0.320848 13 1 0 -0.819510 -1.186373 -0.821752 14 6 0 -2.584902 -0.682425 0.185784 15 1 0 -3.022406 -1.674182 0.105272 16 1 0 -3.180985 0.070035 0.699375 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1002520 1.8577273 1.6115386 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 215.7001087072 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\dd611\Desktop\3rdyearlab\Y3C physical\week one\gauche 3\ANNYGAUCHE1ST 631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000574 -0.000223 -0.000232 Ang= 0.08 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) = -234.611327544 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 0.000079205 -0.000143917 0.000137409 2 1 0.000021547 -0.000031634 -0.000018280 3 1 0.000015590 -0.000004420 0.000011339 4 6 0.000011770 -0.000011158 -0.000238496 5 1 -0.000076724 0.000010370 0.000042381 6 6 -0.000053821 0.000200496 0.000092607 7 1 0.000013580 -0.000009577 -0.000074086 8 1 0.000002490 -0.000055564 0.000013671 9 6 0.000043115 0.000285559 -0.000029384 10 1 -0.000007200 -0.000050931 -0.000010696 11 1 -0.000028906 -0.000047774 0.000067771 12 6 0.000120193 -0.000161168 -0.000059890 13 1 0.000057211 0.000019540 0.000003140 14 6 -0.000173086 0.000024321 0.000048801 15 1 -0.000000478 0.000004367 0.000008149 16 1 -0.000024486 -0.000028510 0.000005564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285559 RMS 0.000085462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246349 RMS 0.000059327 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= -7.86D-06 DEPred=-8.96D-06 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 5.6628D-01 1.0795D-01 Trust test= 8.77D-01 RLast= 3.60D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00267 0.00515 0.00653 0.01696 0.01706 Eigenvalues --- 0.03127 0.03195 0.03197 0.03208 0.03969 Eigenvalues --- 0.04051 0.05146 0.05394 0.09445 0.09470 Eigenvalues --- 0.12764 0.12980 0.15508 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16101 0.21547 0.21973 Eigenvalues --- 0.22010 0.22188 0.27662 0.31470 0.31761 Eigenvalues --- 0.35010 0.35186 0.35506 0.35553 0.36356 Eigenvalues --- 0.36630 0.36653 0.36712 0.36795 0.37315 Eigenvalues --- 0.62855 0.68242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.99454404D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84166 0.21268 -0.05434 Iteration 1 RMS(Cart)= 0.00402540 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00001086 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 2.05661 -0.00001 0.00007 -0.00013 -0.00006 2.05655 R2 2.05389 0.00001 0.00008 -0.00013 -0.00005 2.05384 R3 2.52023 0.00025 -0.00004 0.00034 0.00029 2.52052 R4 2.06430 -0.00005 0.00006 -0.00020 -0.00014 2.06416 R5 2.84317 0.00016 0.00000 0.00029 0.00029 2.84345 R6 2.07309 -0.00006 0.00004 -0.00017 -0.00013 2.07296 R7 2.07915 -0.00005 0.00002 -0.00011 -0.00009 2.07906 R8 2.92959 0.00000 -0.00007 -0.00004 -0.00011 2.92948 R9 2.07336 -0.00003 0.00007 -0.00016 -0.00009 2.07327 R10 2.08136 -0.00008 -0.00001 -0.00014 -0.00015 2.08122 R11 2.84221 0.00014 -0.00001 0.00025 0.00024 2.84245 R12 2.06053 0.00002 0.00011 -0.00011 0.00000 2.06053 R13 2.51989 0.00020 -0.00006 0.00030 0.00024 2.52013 R14 2.05405 0.00000 0.00008 -0.00015 -0.00007 2.05398 R15 2.05736 -0.00001 0.00007 -0.00012 -0.00005 2.05731 A1 2.03412 -0.00004 -0.00001 -0.00011 -0.00013 2.03399 A2 2.12207 0.00004 -0.00002 0.00023 0.00021 2.12227 A3 2.12698 -0.00001 0.00003 -0.00011 -0.00008 2.12691 A4 2.07530 0.00007 0.00013 0.00005 0.00018 2.07547 A5 2.19012 0.00000 -0.00007 0.00009 0.00002 2.19015 A6 2.01775 -0.00007 -0.00006 -0.00013 -0.00020 2.01755 A7 1.91927 -0.00002 0.00008 -0.00065 -0.00056 1.91871 A8 1.90258 0.00004 0.00017 0.00024 0.00040 1.90299 A9 1.98085 -0.00007 -0.00042 0.00037 -0.00005 1.98080 A10 1.86613 -0.00001 0.00023 -0.00031 -0.00008 1.86605 A11 1.90985 0.00003 -0.00005 0.00002 -0.00003 1.90981 A12 1.88130 0.00003 0.00003 0.00032 0.00035 1.88165 A13 1.90397 0.00008 0.00012 0.00044 0.00056 1.90453 A14 1.88998 0.00003 -0.00005 -0.00003 -0.00009 1.88989 A15 1.98087 -0.00013 -0.00051 0.00029 -0.00021 1.98066 A16 1.85925 -0.00001 0.00023 -0.00023 0.00000 1.85925 A17 1.91398 0.00003 0.00035 -0.00019 0.00016 1.91414 A18 1.91173 0.00001 -0.00010 -0.00031 -0.00041 1.91133 A19 2.02249 -0.00008 0.00001 -0.00028 -0.00027 2.02221 A20 2.18021 0.00003 -0.00014 0.00033 0.00020 2.18041 A21 2.08040 0.00004 0.00013 -0.00005 0.00008 2.08048 A22 2.12680 -0.00002 0.00001 -0.00014 -0.00013 2.12667 A23 2.12420 0.00005 0.00000 0.00022 0.00022 2.12442 A24 2.03217 -0.00003 -0.00001 -0.00007 -0.00008 2.03209 D1 -3.13929 0.00001 -0.00016 0.00030 0.00014 -3.13915 D2 -0.00417 0.00001 -0.00019 0.00076 0.00058 -0.00359 D3 0.00806 0.00001 0.00012 0.00003 0.00016 0.00822 D4 -3.14000 0.00002 0.00009 0.00050 0.00059 -3.13940 D5 0.06855 -0.00003 0.00082 -0.00407 -0.00325 0.06530 D6 2.10914 -0.00003 0.00124 -0.00468 -0.00344 2.10571 D7 -2.07717 0.00000 0.00113 -0.00387 -0.00275 -2.07992 D8 -3.07932 -0.00002 0.00079 -0.00362 -0.00283 -3.08215 D9 -1.03873 -0.00002 0.00121 -0.00423 -0.00301 -1.04174 D10 1.05814 0.00000 0.00110 -0.00342 -0.00232 1.05582 D11 -2.98102 -0.00006 -0.00255 -0.00309 -0.00565 -2.98667 D12 -0.96417 -0.00001 -0.00225 -0.00315 -0.00539 -0.96956 D13 1.16247 -0.00007 -0.00274 -0.00337 -0.00612 1.15636 D14 1.15127 0.00000 -0.00233 -0.00253 -0.00485 1.14641 D15 -3.11507 0.00004 -0.00202 -0.00258 -0.00460 -3.11967 D16 -0.98843 -0.00001 -0.00252 -0.00280 -0.00532 -0.99375 D17 -0.87213 -0.00003 -0.00259 -0.00234 -0.00493 -0.87705 D18 1.14472 0.00002 -0.00228 -0.00240 -0.00468 1.14005 D19 -3.01182 -0.00004 -0.00278 -0.00262 -0.00540 -3.01722 D20 -1.00431 0.00004 -0.00038 0.00350 0.00312 -1.00119 D21 2.12287 0.00005 -0.00042 0.00396 0.00354 2.12641 D22 -3.13847 0.00001 -0.00044 0.00287 0.00243 -3.13604 D23 -0.01128 0.00001 -0.00048 0.00333 0.00285 -0.00844 D24 1.11017 0.00000 -0.00086 0.00343 0.00257 1.11274 D25 -2.04583 0.00001 -0.00090 0.00389 0.00299 -2.04285 D26 -3.13754 0.00000 0.00006 -0.00033 -0.00026 -3.13780 D27 0.00811 0.00000 0.00025 -0.00058 -0.00033 0.00778 D28 -0.01080 0.00001 0.00002 0.00015 0.00017 -0.01063 D29 3.13485 0.00000 0.00021 -0.00011 0.00010 3.13495 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.011953 0.001800 NO RMS Displacement 0.004025 0.001200 NO Predicted change in Energy=-1.107054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337777 -0.964776 0.153943 2 1 0 2.133054 -1.378833 1.139333 3 1 0 3.083874 -1.481137 -0.444343 4 6 0 1.708698 0.123907 -0.291101 5 1 0 1.946482 0.500692 -1.288409 6 6 0 0.667511 0.902208 0.466707 7 1 0 0.545364 0.482309 1.472733 8 1 0 1.015068 1.938471 0.592347 9 6 0 -0.709462 0.946788 -0.244011 10 1 0 -1.362141 1.655306 0.281065 11 1 0 -0.561815 1.349428 -1.258413 12 6 0 -1.383649 -0.395110 -0.329351 13 1 0 -0.817515 -1.180871 -0.830364 14 6 0 -2.587991 -0.677594 0.168881 15 1 0 -3.026953 -1.668078 0.081424 16 1 0 -3.185705 0.073738 0.682169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088279 0.000000 3 H 1.086846 1.850015 0.000000 4 C 1.333804 2.117652 2.119141 0.000000 5 H 2.093104 3.075932 2.435930 1.092306 0.000000 6 C 2.524528 2.793456 3.514136 1.504691 2.208487 7 H 2.654432 2.468961 3.738226 2.143107 3.096348 8 H 3.220342 3.543105 4.128971 2.134068 2.544009 9 C 3.619131 3.924545 4.508253 2.554770 2.888565 10 H 4.535458 4.707336 5.489129 3.478880 3.839709 11 H 3.969625 4.522712 4.686774 2.755508 2.648170 12 C 3.795669 3.935981 4.599069 3.135833 3.579389 13 H 3.312314 3.553133 3.931921 2.893960 3.267589 14 C 4.934155 4.870501 5.761230 4.394942 4.906474 15 H 5.411120 5.275274 6.136252 5.077044 5.595986 16 H 5.645032 5.532464 6.557002 4.990485 5.514055 6 7 8 9 10 6 C 0.000000 7 H 1.096961 0.000000 8 H 1.100191 1.765250 0.000000 9 C 1.550214 2.176589 2.157992 0.000000 10 H 2.172811 2.536645 2.414167 1.097129 0.000000 11 H 2.165015 3.071954 2.501768 1.101332 1.761839 12 C 2.554213 2.781809 3.471162 1.504161 2.139456 13 H 2.868260 3.150851 3.887514 2.209620 3.094477 14 C 3.630808 3.586547 4.472712 2.517532 2.637748 15 H 4.517066 4.395606 5.441155 3.509159 3.722409 16 H 3.947158 3.835726 4.596932 2.784206 2.446963 11 12 13 14 15 11 H 0.000000 12 C 2.140556 0.000000 13 H 2.578958 1.090386 0.000000 14 C 3.201777 1.333593 2.094364 0.000000 15 H 4.120366 2.118875 2.439333 1.086920 0.000000 16 H 3.504004 2.119055 3.077356 1.088681 1.849329 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 2.342815 -0.953531 0.145416 2 1 0 2.144888 -1.364705 1.133399 3 1 0 3.087601 -1.469355 -0.454964 4 6 0 1.707362 0.131193 -0.300235 5 1 0 1.938423 0.505172 -1.300176 6 6 0 0.667380 0.908461 0.460285 7 1 0 0.552158 0.491824 1.468481 8 1 0 1.011784 1.946445 0.580264 9 6 0 -0.713526 0.945379 -0.243204 10 1 0 -1.365995 1.653429 0.282762 11 1 0 -0.572786 1.344819 -1.259851 12 6 0 -1.383213 -0.399285 -0.320016 13 1 0 -0.816875 -1.184807 -0.821173 14 6 0 -2.583826 -0.684343 0.185692 15 1 0 -3.019599 -1.676743 0.104218 16 1 0 -3.181551 0.066679 0.699421 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0909916 1.8591061 1.6120065 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 215.7045532278 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\dd611\Desktop\3rdyearlab\Y3C physical\week one\gauche 3\ANNYGAUCHE1ST 631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000448 -0.000171 -0.000116 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) = -234.611328851 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 -0.000007808 0.000019095 0.000050894 2 1 0.000003511 -0.000018135 0.000001426 3 1 0.000019863 -0.000013290 -0.000009578 4 6 0.000062311 -0.000037436 -0.000115142 5 1 -0.000032183 0.000008950 -0.000005157 6 6 -0.000067527 0.000065099 0.000106820 7 1 -0.000004434 -0.000017886 -0.000016362 8 1 0.000014915 -0.000028400 -0.000010170 9 6 0.000054338 0.000149946 -0.000064608 10 1 0.000008778 -0.000021698 0.000013082 11 1 -0.000015086 -0.000022515 0.000011426 12 6 -0.000026330 -0.000119677 0.000014247 13 1 0.000031755 0.000012175 0.000012222 14 6 -0.000014665 0.000047495 -0.000004803 15 1 -0.000012930 -0.000018406 -0.000000492 16 1 -0.000014508 -0.000005318 0.000016195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149946 RMS 0.000044925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090942 RMS 0.000022088 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= -1.31D-06 DEPred=-1.11D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.6628D-01 5.6419D-02 Trust test= 1.18D+00 RLast= 1.88D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00302 0.00413 0.00650 0.01691 0.01706 Eigenvalues --- 0.03121 0.03195 0.03197 0.03209 0.03968 Eigenvalues --- 0.04371 0.05093 0.05399 0.09412 0.09469 Eigenvalues --- 0.12876 0.13000 0.15134 0.15934 0.16000 Eigenvalues --- 0.16000 0.16007 0.16010 0.21369 0.21932 Eigenvalues --- 0.21973 0.22172 0.27477 0.30949 0.31492 Eigenvalues --- 0.34947 0.35190 0.35483 0.35562 0.36355 Eigenvalues --- 0.36642 0.36665 0.36718 0.36796 0.37537 Eigenvalues --- 0.62870 0.67646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.52120274D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34416 -0.28494 -0.09581 0.03658 Iteration 1 RMS(Cart)= 0.00253779 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000349 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 2.05655 0.00001 -0.00004 0.00004 0.00000 2.05655 R2 2.05384 0.00002 -0.00003 0.00008 0.00004 2.05388 R3 2.52052 0.00003 0.00015 -0.00008 0.00008 2.52060 R4 2.06416 0.00000 -0.00008 0.00005 -0.00003 2.06413 R5 2.84345 0.00009 0.00020 0.00011 0.00031 2.84376 R6 2.07296 -0.00001 -0.00009 0.00006 -0.00003 2.07293 R7 2.07906 -0.00002 -0.00007 -0.00002 -0.00009 2.07897 R8 2.92948 0.00000 0.00011 -0.00029 -0.00019 2.92929 R9 2.07327 -0.00001 -0.00008 0.00002 -0.00006 2.07322 R10 2.08122 -0.00002 -0.00008 0.00001 -0.00007 2.08114 R11 2.84245 0.00009 0.00018 0.00013 0.00032 2.84277 R12 2.06053 0.00000 -0.00006 0.00007 0.00001 2.06054 R13 2.52013 0.00003 0.00014 -0.00007 0.00007 2.52019 R14 2.05398 0.00002 -0.00004 0.00008 0.00003 2.05401 R15 2.05731 0.00001 -0.00004 0.00005 0.00000 2.05731 A1 2.03399 -0.00001 -0.00008 0.00000 -0.00009 2.03391 A2 2.12227 0.00002 0.00010 0.00005 0.00015 2.12242 A3 2.12691 0.00000 -0.00002 -0.00004 -0.00006 2.12684 A4 2.07547 0.00004 0.00009 0.00015 0.00024 2.07572 A5 2.19015 -0.00002 0.00004 -0.00018 -0.00014 2.19000 A6 2.01755 -0.00002 -0.00013 0.00003 -0.00010 2.01745 A7 1.91871 0.00001 -0.00023 0.00016 -0.00007 1.91864 A8 1.90299 -0.00001 0.00005 -0.00020 -0.00015 1.90283 A9 1.98080 -0.00003 0.00010 -0.00027 -0.00017 1.98062 A10 1.86605 0.00000 -0.00005 0.00017 0.00012 1.86618 A11 1.90981 0.00001 -0.00001 0.00016 0.00015 1.90996 A12 1.88165 0.00002 0.00015 -0.00001 0.00014 1.88179 A13 1.90453 0.00001 0.00017 -0.00001 0.00016 1.90469 A14 1.88989 0.00002 0.00000 0.00012 0.00013 1.89002 A15 1.98066 -0.00004 0.00006 -0.00030 -0.00024 1.98042 A16 1.85925 0.00000 -0.00002 0.00018 0.00016 1.85941 A17 1.91414 0.00000 -0.00014 0.00013 -0.00001 1.91413 A18 1.91133 0.00000 -0.00007 -0.00009 -0.00017 1.91116 A19 2.02221 -0.00003 -0.00017 -0.00007 -0.00024 2.02198 A20 2.18041 0.00000 0.00012 -0.00005 0.00007 2.18047 A21 2.08048 0.00003 0.00005 0.00012 0.00017 2.08066 A22 2.12667 -0.00001 -0.00004 -0.00009 -0.00012 2.12655 A23 2.12442 0.00002 0.00011 0.00009 0.00019 2.12462 A24 2.03209 -0.00001 -0.00007 0.00000 -0.00007 2.03202 D1 -3.13915 0.00000 0.00009 0.00008 0.00017 -3.13898 D2 -0.00359 0.00001 0.00023 0.00043 0.00066 -0.00293 D3 0.00822 0.00000 -0.00005 0.00014 0.00009 0.00831 D4 -3.13940 0.00001 0.00009 0.00049 0.00058 -3.13882 D5 0.06530 -0.00002 -0.00133 -0.00211 -0.00344 0.06185 D6 2.10571 -0.00001 -0.00149 -0.00193 -0.00342 2.10228 D7 -2.07992 -0.00001 -0.00121 -0.00226 -0.00346 -2.08339 D8 -3.08215 -0.00001 -0.00119 -0.00177 -0.00296 -3.08511 D9 -1.04174 -0.00001 -0.00136 -0.00159 -0.00294 -1.04468 D10 1.05582 -0.00001 -0.00107 -0.00191 -0.00298 1.05283 D11 -2.98667 0.00000 -0.00064 0.00102 0.00038 -2.98629 D12 -0.96956 0.00002 -0.00058 0.00130 0.00072 -0.96884 D13 1.15636 0.00001 -0.00062 0.00107 0.00044 1.15680 D14 1.14641 0.00000 -0.00040 0.00088 0.00048 1.14689 D15 -3.11967 0.00002 -0.00034 0.00116 0.00082 -3.11885 D16 -0.99375 0.00001 -0.00039 0.00093 0.00054 -0.99321 D17 -0.87705 -0.00002 -0.00042 0.00059 0.00017 -0.87688 D18 1.14005 0.00000 -0.00035 0.00087 0.00052 1.14056 D19 -3.01722 -0.00001 -0.00040 0.00064 0.00024 -3.01698 D20 -1.00119 0.00001 0.00112 0.00201 0.00313 -0.99807 D21 2.12641 0.00001 0.00125 0.00231 0.00356 2.12996 D22 -3.13604 0.00002 0.00097 0.00213 0.00310 -3.13294 D23 -0.00844 0.00002 0.00109 0.00243 0.00353 -0.00491 D24 1.11274 0.00001 0.00112 0.00189 0.00301 1.11575 D25 -2.04285 0.00001 0.00124 0.00219 0.00344 -2.03941 D26 -3.13780 -0.00001 -0.00004 -0.00044 -0.00048 -3.13828 D27 0.00778 -0.00001 -0.00017 -0.00035 -0.00053 0.00725 D28 -0.01063 0.00000 0.00009 -0.00013 -0.00004 -0.01067 D29 3.13495 0.00000 -0.00004 -0.00004 -0.00009 3.13486 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008852 0.001800 NO RMS Displacement 0.002538 0.001200 NO Predicted change in Energy=-2.907569D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339952 -0.963872 0.153785 2 1 0 2.137739 -1.376815 1.140162 3 1 0 3.085785 -1.479982 -0.445085 4 6 0 1.708313 0.123119 -0.291887 5 1 0 1.943442 0.498804 -1.290220 6 6 0 0.667688 0.901353 0.467085 7 1 0 0.546078 0.480851 1.472908 8 1 0 1.015732 1.937368 0.593020 9 6 0 -0.709505 0.946616 -0.242951 10 1 0 -1.361782 1.655217 0.282448 11 1 0 -0.562255 1.349064 -1.257446 12 6 0 -1.384081 -0.395291 -0.328039 13 1 0 -0.816904 -1.181778 -0.826739 14 6 0 -2.589890 -0.676615 0.167387 15 1 0 -3.029042 -1.667022 0.079796 16 1 0 -3.188673 0.075430 0.678386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088279 0.000000 3 H 1.086868 1.849984 0.000000 4 C 1.333844 2.117775 2.119158 0.000000 5 H 2.093273 3.076110 2.436143 1.092288 0.000000 6 C 2.524616 2.793588 3.514258 1.504855 2.208555 7 H 2.654297 2.468811 3.738138 2.143190 3.096421 8 H 3.219266 3.541478 4.128082 2.134064 2.544937 9 C 3.620296 3.926592 4.509264 2.554679 2.887115 10 H 4.536410 4.709091 5.489957 3.478889 3.838630 11 H 3.970397 4.524258 4.687391 2.755127 2.646230 12 C 3.797875 3.939825 4.601083 3.135754 3.577374 13 H 3.312800 3.554807 3.932629 2.892325 3.264763 14 C 4.938222 4.877196 5.764877 4.396027 4.904827 15 H 5.415348 5.282445 6.140163 5.077922 5.594046 16 H 5.649871 5.540118 6.561274 4.992411 5.513008 6 7 8 9 10 6 C 0.000000 7 H 1.096946 0.000000 8 H 1.100146 1.765282 0.000000 9 C 1.550116 2.176603 2.157981 0.000000 10 H 2.172821 2.536978 2.414258 1.097099 0.000000 11 H 2.164997 3.071975 2.502073 1.101293 1.761888 12 C 2.554068 2.781465 3.471131 1.504330 2.139573 13 H 2.866606 3.148084 3.886302 2.209617 3.094468 14 C 3.632026 3.588650 4.473766 2.517758 2.637978 15 H 4.518004 4.397227 5.441988 3.509349 3.722646 16 H 3.949470 3.839791 4.599035 2.784619 2.447452 11 12 13 14 15 11 H 0.000000 12 C 2.140554 0.000000 13 H 2.579829 1.090392 0.000000 14 C 3.200755 1.333629 2.094506 0.000000 15 H 4.119470 2.118851 2.439431 1.086938 0.000000 16 H 3.502522 2.119202 3.077541 1.088683 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 2.345268 -0.951953 0.145657 2 1 0 2.150065 -1.361288 1.134945 3 1 0 3.089834 -1.467815 -0.455001 4 6 0 1.706953 0.130579 -0.301354 5 1 0 1.935153 0.502732 -1.302613 6 6 0 0.667451 0.908126 0.459857 7 1 0 0.552984 0.491632 1.468183 8 1 0 1.012119 1.946037 0.579296 9 6 0 -0.713766 0.944872 -0.242815 10 1 0 -1.365934 1.653259 0.283009 11 1 0 -0.573638 1.343374 -1.259873 12 6 0 -1.383539 -0.400015 -0.318265 13 1 0 -0.816019 -1.186500 -0.816579 14 6 0 -2.585513 -0.683822 0.185002 15 1 0 -3.021256 -1.676311 0.104203 16 1 0 -3.184435 0.068152 0.695940 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1006610 1.8572188 1.6108937 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 215.6874746280 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\dd611\Desktop\3rdyearlab\Y3C physical\week one\gauche 3\ANNYGAUCHE1ST 631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000297 -0.000068 -0.000097 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 -0.000013242 0.000036680 -0.000011800 2 1 -0.000002339 -0.000002005 0.000002803 3 1 0.000006695 -0.000011400 -0.000005935 4 6 0.000033019 -0.000032572 0.000004871 5 1 -0.000010303 0.000005892 -0.000009560 6 6 -0.000014692 -0.000000074 0.000019525 7 1 0.000000464 -0.000004127 -0.000003058 8 1 0.000018718 0.000002990 -0.000001114 9 6 0.000008863 0.000022204 -0.000017129 10 1 -0.000004713 -0.000004289 0.000003648 11 1 -0.000005092 0.000000348 -0.000004789 12 6 -0.000049120 -0.000028280 0.000018560 13 1 0.000010983 0.000003363 0.000007413 14 6 0.000031452 0.000019216 -0.000018503 15 1 -0.000008481 -0.000011010 0.000007051 16 1 -0.000002212 0.000003065 0.000008018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049120 RMS 0.000015820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027092 RMS 0.000008190 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= -4.32D-07 DEPred=-2.91D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.15D-02 DXMaxT set to 3.37D-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 --- 0.04364 0.05017 0.05401 0.09362 0.09471 Eigenvalues --- 0.12786 0.13013 0.14781 0.15992 0.16000 Eigenvalues --- 0.16002 0.16006 0.16133 0.21363 0.21956 Eigenvalues --- 0.21976 0.22174 0.27877 0.30546 0.31481 Eigenvalues --- 0.35086 0.35221 0.35504 0.35581 0.36379 Eigenvalues --- 0.36641 0.36668 0.36722 0.36797 0.38126 Eigenvalues --- 0.62868 0.69517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.26690270D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36300 -0.40401 0.05073 -0.01496 0.00523 Iteration 1 RMS(Cart)= 0.00114925 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05655 0.00001 0.00000 0.00001 0.00001 2.05656 R2 2.05388 0.00001 0.00001 0.00002 0.00004 2.05392 R3 2.52060 -0.00003 0.00002 -0.00006 -0.00004 2.52056 R4 2.06413 0.00001 -0.00001 0.00002 0.00001 2.06414 R5 2.84376 0.00002 0.00011 -0.00002 0.00009 2.84385 R6 2.07293 0.00000 -0.00001 0.00000 -0.00001 2.07292 R7 2.07897 0.00001 -0.00003 0.00005 0.00002 2.07900 R8 2.92929 0.00002 -0.00004 0.00007 0.00003 2.92932 R9 2.07322 0.00000 -0.00002 0.00002 0.00000 2.07321 R10 2.08114 0.00000 -0.00002 0.00003 0.00000 2.08115 R11 2.84277 0.00002 0.00012 -0.00001 0.00011 2.84288 R12 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 R13 2.52019 -0.00003 0.00002 -0.00007 -0.00004 2.52015 R14 2.05401 0.00001 0.00001 0.00003 0.00004 2.05405 R15 2.05731 0.00001 0.00000 0.00001 0.00001 2.05732 A1 2.03391 0.00000 -0.00003 0.00000 -0.00003 2.03388 A2 2.12242 -0.00001 0.00005 -0.00007 -0.00002 2.12240 A3 2.12684 0.00001 -0.00002 0.00007 0.00005 2.12689 A4 2.07572 0.00001 0.00008 0.00002 0.00010 2.07582 A5 2.19000 0.00000 -0.00005 0.00004 -0.00001 2.18999 A6 2.01745 -0.00001 -0.00003 -0.00006 -0.00009 2.01736 A7 1.91864 0.00000 -0.00001 -0.00002 -0.00002 1.91862 A8 1.90283 -0.00001 -0.00009 -0.00007 -0.00016 1.90267 A9 1.98062 0.00000 -0.00004 0.00000 -0.00004 1.98058 A10 1.86618 0.00000 0.00004 -0.00002 0.00002 1.86620 A11 1.90996 0.00000 0.00006 0.00000 0.00005 1.91002 A12 1.88179 0.00001 0.00004 0.00011 0.00015 1.88195 A13 1.90469 0.00001 0.00003 0.00009 0.00012 1.90481 A14 1.89002 0.00000 0.00006 -0.00001 0.00005 1.89007 A15 1.98042 -0.00001 -0.00005 -0.00002 -0.00008 1.98034 A16 1.85941 0.00000 0.00005 -0.00002 0.00003 1.85943 A17 1.91413 -0.00001 -0.00004 -0.00004 -0.00008 1.91405 A18 1.91116 0.00000 -0.00003 0.00001 -0.00003 1.91113 A19 2.02198 -0.00001 -0.00008 -0.00003 -0.00012 2.02186 A20 2.18047 0.00000 0.00002 0.00000 0.00002 2.18050 A21 2.08066 0.00001 0.00006 0.00003 0.00009 2.08075 A22 2.12655 0.00000 -0.00004 0.00005 0.00001 2.12656 A23 2.12462 0.00000 0.00007 -0.00004 0.00002 2.12464 A24 2.03202 0.00000 -0.00003 -0.00001 -0.00003 2.03199 D1 -3.13898 0.00000 0.00006 0.00007 0.00014 -3.13885 D2 -0.00293 0.00000 0.00022 -0.00006 0.00017 -0.00276 D3 0.00831 0.00000 0.00001 0.00000 0.00001 0.00832 D4 -3.13882 0.00000 0.00017 -0.00013 0.00004 -3.13878 D5 0.06185 0.00000 -0.00116 0.00003 -0.00113 0.06073 D6 2.10228 -0.00001 -0.00116 -0.00005 -0.00121 2.10108 D7 -2.08339 0.00000 -0.00120 0.00004 -0.00115 -2.08454 D8 -3.08511 0.00000 -0.00100 -0.00010 -0.00110 -3.08621 D9 -1.04468 -0.00001 -0.00100 -0.00017 -0.00118 -1.04586 D10 1.05283 0.00000 -0.00104 -0.00008 -0.00112 1.05171 D11 -2.98629 0.00000 0.00057 -0.00001 0.00056 -2.98573 D12 -0.96884 0.00001 0.00067 0.00001 0.00068 -0.96817 D13 1.15680 0.00001 0.00063 -0.00001 0.00063 1.15743 D14 1.14689 0.00000 0.00056 0.00001 0.00057 1.14746 D15 -3.11885 0.00000 0.00067 0.00003 0.00070 -3.11816 D16 -0.99321 0.00001 0.00063 0.00002 0.00065 -0.99256 D17 -0.87688 -0.00001 0.00046 -0.00003 0.00043 -0.87645 D18 1.14056 0.00000 0.00057 -0.00001 0.00056 1.14112 D19 -3.01698 0.00000 0.00053 -0.00002 0.00051 -3.01647 D20 -0.99807 0.00001 0.00102 0.00053 0.00155 -0.99652 D21 2.12996 0.00000 0.00116 0.00036 0.00152 2.13148 D22 -3.13294 0.00000 0.00105 0.00046 0.00151 -3.13144 D23 -0.00491 0.00000 0.00119 0.00029 0.00148 -0.00343 D24 1.11575 0.00001 0.00103 0.00051 0.00154 1.11728 D25 -2.03941 0.00000 0.00117 0.00034 0.00151 -2.03790 D26 -3.13828 0.00000 -0.00016 0.00020 0.00004 -3.13823 D27 0.00725 0.00000 -0.00019 0.00008 -0.00011 0.00714 D28 -0.01067 0.00000 -0.00002 0.00003 0.00001 -0.01065 D29 3.13486 0.00000 -0.00005 -0.00009 -0.00014 3.13472 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003888 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy=-4.506392D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340948 -0.963415 0.153521 2 1 0 2.139549 -1.376169 1.140149 3 1 0 3.086722 -1.479331 -0.445625 4 6 0 1.708347 0.122999 -0.292126 5 1 0 1.942496 0.498539 -1.290749 6 6 0 0.667748 0.900910 0.467308 7 1 0 0.546299 0.479986 1.472970 8 1 0 1.015951 1.936841 0.593597 9 6 0 -0.709511 0.946387 -0.242612 10 1 0 -1.361695 1.655140 0.282696 11 1 0 -0.562309 1.348591 -1.257213 12 6 0 -1.384347 -0.395475 -0.327376 13 1 0 -0.816640 -1.182469 -0.824681 14 6 0 -2.590820 -0.676088 0.166770 15 1 0 -3.030095 -1.666494 0.079519 16 1 0 -3.190046 0.076497 0.676462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088285 0.000000 3 H 1.086887 1.849989 0.000000 4 C 1.333822 2.117747 2.119184 0.000000 5 H 2.093321 3.076139 2.436280 1.092293 0.000000 6 C 2.524632 2.793564 3.514317 1.504902 2.208540 7 H 2.654264 2.468710 3.738138 2.143212 3.096426 8 H 3.218815 3.540795 4.127749 2.133996 2.545184 9 C 3.620714 3.927269 4.509624 2.554693 2.886573 10 H 4.536858 4.709859 5.490335 3.478941 3.838116 11 H 3.970446 4.524566 4.687349 2.754876 2.645328 12 C 3.798900 3.941222 4.602085 3.136050 3.577043 13 H 3.312888 3.554874 3.932943 2.891957 3.264329 14 C 4.940149 4.879956 5.766690 4.396813 4.904597 15 H 5.417370 5.285305 6.142171 5.078704 5.593896 16 H 5.652148 5.543449 6.563345 4.993453 5.512806 6 7 8 9 10 6 C 0.000000 7 H 1.096942 0.000000 8 H 1.100158 1.765303 0.000000 9 C 1.550129 2.176652 2.158116 0.000000 10 H 2.172921 2.537357 2.414376 1.097098 0.000000 11 H 2.165048 3.072032 2.502486 1.101295 1.761905 12 C 2.554062 2.781199 3.471212 1.504387 2.139561 13 H 2.865853 3.146515 3.885871 2.209594 3.094413 14 C 3.632563 3.589454 4.474190 2.517805 2.637956 15 H 4.518406 4.397690 5.442314 3.509419 3.722646 16 H 3.950441 3.841550 4.599799 2.784683 2.447455 11 12 13 14 15 11 H 0.000000 12 C 2.140586 0.000000 13 H 2.580316 1.090396 0.000000 14 C 3.200299 1.333605 2.094544 0.000000 15 H 4.119170 2.118854 2.439517 1.086959 0.000000 16 H 3.501760 2.119198 3.077578 1.088689 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 2.346339 -0.951295 0.145621 2 1 0 2.151994 -1.360151 1.135283 3 1 0 3.090867 -1.467098 -0.455170 4 6 0 1.706984 0.130479 -0.301674 5 1 0 1.934161 0.502194 -1.303334 6 6 0 0.667474 0.907867 0.459784 7 1 0 0.553214 0.491249 1.468077 8 1 0 1.012236 1.945755 0.579256 9 6 0 -0.713825 0.944523 -0.242761 10 1 0 -1.365937 1.653178 0.282768 11 1 0 -0.573787 1.342481 -1.260045 12 6 0 -1.383767 -0.400385 -0.317465 13 1 0 -0.815665 -1.187482 -0.814157 14 6 0 -2.586388 -0.683418 0.184628 15 1 0 -3.022188 -1.675957 0.104479 16 1 0 -3.185803 0.069205 0.694043 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057664 1.8562648 1.6103310 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 215.6792861827 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\dd611\Desktop\3rdyearlab\Y3C physical\week one\gauche 3\ANNYGAUCHE1ST 631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 -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=0.46D-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 -0.000001410 0.000003183 -0.000012824 2 1 0.000000494 0.000000661 0.000001101 3 1 -0.000000408 -0.000001348 -0.000000354 4 6 -0.000003058 -0.000007552 0.000006224 5 1 -0.000000181 0.000002515 -0.000004721 6 6 0.000000027 -0.000005328 -0.000006161 7 1 0.000000473 0.000002094 0.000001956 8 1 0.000000383 0.000002853 -0.000001931 9 6 0.000000707 -0.000005997 -0.000001757 10 1 0.000001537 0.000002453 0.000001357 11 1 -0.000000180 0.000003766 -0.000002081 12 6 -0.000002928 0.000000192 0.000010602 13 1 0.000000252 -0.000000487 0.000000876 14 6 0.000007565 -0.000001399 -0.000000090 15 1 -0.000002976 0.000001834 0.000003846 16 1 -0.000000300 0.000002560 0.000003956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012824 RMS 0.000003819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005653 RMS 0.000002111 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= -5.62D-08 DEPred=-4.51D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.01D-03 DXMaxT set to 3.37D-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 0.03239 0.03978 Eigenvalues --- 0.04291 0.05054 0.05396 0.09450 0.09542 Eigenvalues --- 0.12598 0.13024 0.14653 0.15996 0.16000 Eigenvalues --- 0.16005 0.16011 0.16092 0.21336 0.21971 Eigenvalues --- 0.21976 0.22210 0.28131 0.31080 0.31477 Eigenvalues --- 0.35063 0.35215 0.35512 0.35605 0.36390 Eigenvalues --- 0.36641 0.36664 0.36761 0.36796 0.37847 Eigenvalues --- 0.62867 0.68722 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: 0.97474 0.06213 -0.06039 0.02172 0.00181 Iteration 1 RMS(Cart)= 0.00013353 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 2.05656 0.00000 0.00000 0.00000 0.00001 2.05657 R2 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R3 2.52056 -0.00001 0.00000 -0.00001 -0.00001 2.52055 R4 2.06414 0.00000 0.00000 0.00001 0.00001 2.06414 R5 2.84385 0.00000 0.00001 -0.00001 0.00000 2.84385 R6 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R7 2.07900 0.00000 0.00000 0.00001 0.00001 2.07900 R8 2.92932 -0.00001 0.00000 -0.00001 -0.00002 2.92930 R9 2.07321 0.00000 0.00000 0.00000 0.00000 2.07322 R10 2.08115 0.00000 0.00000 0.00001 0.00001 2.08115 R11 2.84288 0.00000 0.00001 -0.00001 0.00000 2.84288 R12 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R13 2.52015 0.00000 0.00000 -0.00001 -0.00001 2.52014 R14 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 A1 2.03388 0.00000 0.00000 0.00000 -0.00001 2.03387 A2 2.12240 0.00000 0.00000 -0.00002 -0.00002 2.12238 A3 2.12689 0.00000 0.00000 0.00002 0.00002 2.12692 A4 2.07582 0.00000 0.00001 0.00000 0.00001 2.07583 A5 2.18999 0.00000 -0.00001 0.00002 0.00002 2.19001 A6 2.01736 0.00000 0.00000 -0.00002 -0.00002 2.01734 A7 1.91862 0.00000 0.00001 0.00002 0.00003 1.91865 A8 1.90267 0.00000 -0.00001 0.00001 0.00000 1.90267 A9 1.98058 0.00000 -0.00001 -0.00001 -0.00002 1.98057 A10 1.86620 0.00000 0.00001 -0.00002 -0.00001 1.86619 A11 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A12 1.88195 0.00000 0.00000 0.00000 -0.00001 1.88194 A13 1.90481 0.00000 -0.00001 0.00000 0.00000 1.90480 A14 1.89007 0.00000 0.00001 -0.00001 0.00000 1.89007 A15 1.98034 0.00000 -0.00001 -0.00001 -0.00002 1.98032 A16 1.85943 0.00000 0.00001 -0.00002 -0.00001 1.85942 A17 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A18 1.91113 0.00000 0.00000 0.00003 0.00004 1.91117 A19 2.02186 0.00000 0.00000 -0.00001 -0.00001 2.02185 A20 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A21 2.08075 0.00000 0.00001 0.00001 0.00001 2.08076 A22 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A23 2.12464 0.00000 0.00000 -0.00001 -0.00001 2.12463 A24 2.03199 0.00000 0.00000 -0.00001 -0.00001 2.03197 D1 -3.13885 0.00000 0.00000 -0.00004 -0.00005 -3.13890 D2 -0.00276 0.00000 0.00000 -0.00001 0.00000 -0.00277 D3 0.00832 0.00000 0.00000 0.00001 0.00001 0.00832 D4 -3.13878 0.00000 0.00000 0.00004 0.00005 -3.13873 D5 0.06073 0.00000 -0.00001 0.00005 0.00005 0.06077 D6 2.10108 0.00000 0.00001 0.00005 0.00005 2.10113 D7 -2.08454 0.00000 -0.00002 0.00005 0.00004 -2.08450 D8 -3.08621 0.00000 0.00000 0.00009 0.00009 -3.08612 D9 -1.04586 0.00000 0.00001 0.00009 0.00010 -1.04576 D10 1.05171 0.00000 -0.00001 0.00009 0.00008 1.05179 D11 -2.98573 0.00000 0.00012 0.00001 0.00013 -2.98560 D12 -0.96817 0.00000 0.00013 -0.00001 0.00011 -0.96805 D13 1.15743 0.00000 0.00013 0.00001 0.00014 1.15757 D14 1.14746 0.00000 0.00011 0.00000 0.00010 1.14757 D15 -3.11816 0.00000 0.00012 -0.00003 0.00009 -3.11807 D16 -0.99256 0.00000 0.00012 0.00000 0.00012 -0.99245 D17 -0.87645 0.00000 0.00009 0.00002 0.00012 -0.87633 D18 1.14112 0.00000 0.00010 0.00000 0.00010 1.14122 D19 -3.01647 0.00000 0.00011 0.00002 0.00013 -3.01635 D20 -0.99652 0.00000 -0.00001 0.00010 0.00010 -0.99643 D21 2.13148 0.00000 0.00000 0.00016 0.00016 2.13164 D22 -3.13144 0.00000 0.00001 0.00010 0.00011 -3.13132 D23 -0.00343 0.00000 0.00002 0.00016 0.00018 -0.00326 D24 1.11728 0.00000 0.00000 0.00010 0.00010 1.11739 D25 -2.03790 0.00000 0.00000 0.00016 0.00016 -2.03773 D26 -3.13823 0.00000 -0.00001 -0.00007 -0.00007 -3.13831 D27 0.00714 0.00000 0.00000 -0.00002 -0.00002 0.00712 D28 -0.01065 0.00000 0.00000 -0.00001 -0.00001 -0.01066 D29 3.13472 0.00000 0.00000 0.00004 0.00004 3.13477 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.500532D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3338 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0923 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5049 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0969 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1002 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5501 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1013 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5044 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3336 -DE/DX = 0.0 ! ! R14 R(14,15) 1.087 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.5327 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6045 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.862 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9358 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.4772 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5864 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9287 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.0151 -DE/DX = 0.0 ! ! A9 A(4,6,9) 113.4789 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.9253 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.436 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.8275 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.1374 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.2932 -DE/DX = 0.0 ! ! A15 A(6,9,12) 113.465 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.5377 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6667 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4999 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.8442 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9334 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.218 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8428 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7327 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4242 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.8428 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.1583 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.4764 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.839 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 3.4793 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 120.3828 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -119.4352 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -176.8268 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -59.9233 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.2587 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -171.0698 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -55.4719 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 66.3157 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 65.7449 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -178.6572 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -56.8697 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2167 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 65.3812 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -172.8313 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -57.0965 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 122.125 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -179.4181 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -0.1966 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 64.0157 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -116.7628 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.8076 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.4093 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.6104 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.6065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340948 -0.963415 0.153521 2 1 0 2.139549 -1.376169 1.140149 3 1 0 3.086722 -1.479331 -0.445625 4 6 0 1.708347 0.122999 -0.292126 5 1 0 1.942496 0.498539 -1.290749 6 6 0 0.667748 0.900910 0.467308 7 1 0 0.546299 0.479986 1.472970 8 1 0 1.015951 1.936841 0.593597 9 6 0 -0.709511 0.946387 -0.242612 10 1 0 -1.361695 1.655140 0.282696 11 1 0 -0.562309 1.348591 -1.257213 12 6 0 -1.384347 -0.395475 -0.327376 13 1 0 -0.816640 -1.182469 -0.824681 14 6 0 -2.590820 -0.676088 0.166770 15 1 0 -3.030095 -1.666494 0.079519 16 1 0 -3.190046 0.076497 0.676462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088285 0.000000 3 H 1.086887 1.849989 0.000000 4 C 1.333822 2.117747 2.119184 0.000000 5 H 2.093321 3.076139 2.436280 1.092293 0.000000 6 C 2.524632 2.793564 3.514317 1.504902 2.208540 7 H 2.654264 2.468710 3.738138 2.143212 3.096426 8 H 3.218815 3.540795 4.127749 2.133996 2.545184 9 C 3.620714 3.927269 4.509624 2.554693 2.886573 10 H 4.536858 4.709859 5.490335 3.478941 3.838116 11 H 3.970446 4.524566 4.687349 2.754876 2.645328 12 C 3.798900 3.941222 4.602085 3.136050 3.577043 13 H 3.312888 3.554874 3.932943 2.891957 3.264329 14 C 4.940149 4.879956 5.766690 4.396813 4.904597 15 H 5.417370 5.285305 6.142171 5.078704 5.593896 16 H 5.652148 5.543449 6.563345 4.993453 5.512806 6 7 8 9 10 6 C 0.000000 7 H 1.096942 0.000000 8 H 1.100158 1.765303 0.000000 9 C 1.550129 2.176652 2.158116 0.000000 10 H 2.172921 2.537357 2.414376 1.097098 0.000000 11 H 2.165048 3.072032 2.502486 1.101295 1.761905 12 C 2.554062 2.781199 3.471212 1.504387 2.139561 13 H 2.865853 3.146515 3.885871 2.209594 3.094413 14 C 3.632563 3.589454 4.474190 2.517805 2.637956 15 H 4.518406 4.397690 5.442314 3.509419 3.722646 16 H 3.950441 3.841550 4.599799 2.784683 2.447455 11 12 13 14 15 11 H 0.000000 12 C 2.140586 0.000000 13 H 2.580316 1.090396 0.000000 14 C 3.200299 1.333605 2.094544 0.000000 15 H 4.119170 2.118854 2.439517 1.086959 0.000000 16 H 3.501760 2.119198 3.077578 1.088689 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 2.346339 -0.951295 0.145621 2 1 0 2.151994 -1.360151 1.135283 3 1 0 3.090867 -1.467098 -0.455170 4 6 0 1.706984 0.130479 -0.301674 5 1 0 1.934161 0.502194 -1.303334 6 6 0 0.667474 0.907867 0.459784 7 1 0 0.553214 0.491249 1.468077 8 1 0 1.012236 1.945755 0.579256 9 6 0 -0.713825 0.944523 -0.242761 10 1 0 -1.365937 1.653178 0.282768 11 1 0 -0.573787 1.342481 -1.260045 12 6 0 -1.383767 -0.400385 -0.317465 13 1 0 -0.815665 -1.187482 -0.814157 14 6 0 -2.586388 -0.683418 0.184628 15 1 0 -3.022188 -1.675957 0.104479 16 1 0 -3.185803 0.069205 0.694043 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057664 1.8562648 1.6103310 ********************************************************************** 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 1.51559 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 2.23506 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 5.007558 0.369255 0.364646 0.684269 -0.047392 -0.035079 2 H 0.369255 0.570651 -0.043572 -0.034785 0.006123 -0.012320 3 H 0.364646 -0.043572 0.568992 -0.024837 -0.008274 0.005031 4 C 0.684269 -0.034785 -0.024837 4.767296 0.366366 0.402617 5 H -0.047392 0.006123 -0.008274 0.366366 0.612346 -0.058211 6 C -0.035079 -0.012320 0.005031 0.402617 -0.058211 5.052026 7 H -0.006400 0.006851 0.000060 -0.039244 0.005396 0.365763 8 H 0.000964 0.000149 -0.000211 -0.034318 -0.002071 0.359605 9 C -0.001487 0.000224 -0.000124 -0.046794 -0.001344 0.344350 10 H -0.000091 -0.000008 0.000003 0.004308 -0.000071 -0.029086 11 H 0.000216 0.000022 0.000004 -0.005499 0.004442 -0.045820 12 C 0.000576 0.000022 -0.000029 -0.003544 -0.000439 -0.046181 13 H 0.002269 0.000054 0.000036 0.008092 0.000132 -0.003506 14 C 0.000122 -0.000009 0.000001 0.000197 -0.000007 -0.000981 15 H 0.000002 0.000000 0.000000 0.000002 0.000000 -0.000119 16 H -0.000001 0.000000 0.000000 0.000009 0.000000 0.000134 7 8 9 10 11 12 1 C -0.006400 0.000964 -0.001487 -0.000091 0.000216 0.000576 2 H 0.006851 0.000149 0.000224 -0.000008 0.000022 0.000022 3 H 0.000060 -0.000211 -0.000124 0.000003 0.000004 -0.000029 4 C -0.039244 -0.034318 -0.046794 0.004308 -0.005499 -0.003544 5 H 0.005396 -0.002071 -0.001344 -0.000071 0.004442 -0.000439 6 C 0.365763 0.359605 0.344350 -0.029086 -0.045820 -0.046181 7 H 0.589717 -0.033752 -0.036372 -0.002256 0.005776 -0.002275 8 H -0.033752 0.604318 -0.037634 -0.003733 -0.002237 0.005399 9 C -0.036372 -0.037634 5.066794 0.363186 0.365010 0.395991 10 H -0.002256 -0.003733 0.363186 0.596557 -0.034637 -0.039719 11 H 0.005776 -0.002237 0.365010 -0.034637 0.606817 -0.036259 12 C -0.002275 0.005399 0.395991 -0.039719 -0.036259 4.771146 13 H 0.000036 0.000061 -0.058080 0.005396 -0.001114 0.366789 14 C 0.001506 -0.000035 -0.034875 -0.006152 0.000224 0.685401 15 H -0.000046 0.000003 0.005046 0.000048 -0.000217 -0.026045 16 H 0.000049 -0.000015 -0.012368 0.007215 0.000193 -0.034917 13 14 15 16 1 C 0.002269 0.000122 0.000002 -0.000001 2 H 0.000054 -0.000009 0.000000 0.000000 3 H 0.000036 0.000001 0.000000 0.000000 4 C 0.008092 0.000197 0.000002 0.000009 5 H 0.000132 -0.000007 0.000000 0.000000 6 C -0.003506 -0.000981 -0.000119 0.000134 7 H 0.000036 0.001506 -0.000046 0.000049 8 H 0.000061 -0.000035 0.000003 -0.000015 9 C -0.058080 -0.034875 0.005046 -0.012368 10 H 0.005396 -0.006152 0.000048 0.007215 11 H -0.001114 0.000224 -0.000217 0.000193 12 C 0.366789 0.685401 -0.026045 -0.034917 13 H 0.593643 -0.045464 -0.007781 0.005910 14 C -0.045464 5.009171 0.366551 0.367732 15 H -0.007781 0.366551 0.569431 -0.044167 16 H 0.005910 0.367732 -0.044167 0.577877 Mulliken charges: 1 1 C -0.339426 2 H 0.137343 3 H 0.138275 4 C -0.044135 5 H 0.123005 6 C -0.298223 7 H 0.145189 8 H 0.143505 9 C -0.311523 10 H 0.139041 11 H 0.143079 12 C -0.035918 13 H 0.133529 14 C -0.343382 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 -0.063808 4 C 0.078871 6 C -0.009529 9 C -0.029403 12 C 0.097611 14 C -0.073742 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= 0.8178 XZZ= 3.4670 YZZ= 0.6888 YYZ= -0.0976 XYZ= -1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0823 YYYY= -212.0989 ZZZZ= -92.1656 XXXY= -9.6280 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= 2.156792861827D+02 E-N=-9.733603125941D+02 KE= 2.322205846324D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d)|C6H10|DD611|03-Dec -2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required|| 0,1|C,2.3409479056,-0.9634151722,0.1535208791|H,2.1395488743,-1.376169 3077,1.1401493461|H,3.0867218876,-1.4793313028,-0.4456246698|C,1.70834 65437,0.122998934,-0.2921260511|H,1.942496292,0.4985394439,-1.29074912 66|C,0.6677484954,0.9009097806,0.467308418|H,0.5462989894,0.4799860907 ,1.47296985|H,1.0159505136,1.9368408012,0.5935974649|C,-0.7095114893,0 .9463866606,-0.2426124462|H,-1.3616949507,1.655139961,0.2826959307|H,- 0.5623085114,1.3485907701,-1.2572125145|C,-1.3843467331,-0.3954746107, -0.3273759789|H,-0.8166397881,-1.1824690547,-0.8246812242|C,-2.5908203 115,-0.6760881738,0.1667699175|H,-3.0300954554,-1.6664939718,0.0795189 486|H,-3.190046262,0.0764971516,0.6764622562||Version=EM64W-G09RevD.01 |State=1-A|HF=-234.6113293|RMSD=4.620e-009|RMSF=3.819e-006|Dipole=0.06 0234,0.140627,-0.0293176|Quadrupole=-0.8246045,0.8799518,-0.0553472,-0 .4893085,-1.2004054,-0.0287343|PG=C01 [X(C6H10)]||@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. 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 Tue Dec 03 18:33:03 2013.