Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3984. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 1\gauche\Gauche 3 B3YLP\gauche _3_B3YLP.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; -------------- Gauche_3_B3YLP -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70271 0.95815 0.26273 C 0.65962 0.91632 -0.48233 H -0.53556 1.32581 1.27206 H -1.3626 1.65967 -0.2355 H 1.00992 1.93625 -0.61623 H 0.51505 0.48246 -1.46472 C 1.69716 0.13567 0.28695 C 2.27565 -0.9699 -0.13279 H 1.95627 0.54021 1.25116 H 3.00737 -1.48612 0.45915 H 2.04261 -1.40296 -1.0881 C -1.35249 -0.4021 0.31737 C -2.53775 -0.68339 -0.18136 H -0.77282 -1.17421 0.79024 H -2.95456 -1.67109 -0.12571 H -3.14251 0.06145 -0.6658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 estimate D2E/DX2 ! ! R2 R(1,3) 1.0871 estimate D2E/DX2 ! ! R3 R(1,4) 1.0843 estimate D2E/DX2 ! ! R4 R(1,12) 1.5085 estimate D2E/DX2 ! ! R5 R(2,5) 1.0867 estimate D2E/DX2 ! ! R6 R(2,6) 1.0836 estimate D2E/DX2 ! ! R7 R(2,7) 1.5092 estimate D2E/DX2 ! ! R8 R(7,8) 1.3165 estimate D2E/DX2 ! ! R9 R(7,9) 1.0773 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0745 estimate D2E/DX2 ! ! R12 R(12,13) 1.3163 estimate D2E/DX2 ! ! R13 R(12,14) 1.0751 estimate D2E/DX2 ! ! R14 R(13,15) 1.0735 estimate D2E/DX2 ! ! R15 R(13,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.6378 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3149 estimate D2E/DX2 ! ! A3 A(2,1,12) 111.77 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.5399 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.7284 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.7482 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.4543 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.1848 estimate D2E/DX2 ! ! A9 A(1,2,7) 111.8622 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.8836 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.0674 estimate D2E/DX2 ! ! A12 A(6,2,7) 110.2877 estimate D2E/DX2 ! ! A13 A(2,7,8) 125.027 estimate D2E/DX2 ! ! A14 A(2,7,9) 115.2994 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6728 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8418 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.7793 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3787 estimate D2E/DX2 ! ! A19 A(1,12,13) 124.5301 estimate D2E/DX2 ! ! A20 A(1,12,14) 115.5503 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9128 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.7754 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.9598 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2648 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -66.8238 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 175.8615 estimate D2E/DX2 ! ! D3 D(3,1,2,7) 53.5057 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 50.2558 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -67.059 estimate D2E/DX2 ! ! D6 D(4,1,2,7) 170.5852 estimate D2E/DX2 ! ! D7 D(12,1,2,5) 171.9582 estimate D2E/DX2 ! ! D8 D(12,1,2,6) 54.6435 estimate D2E/DX2 ! ! D9 D(12,1,2,7) -67.7124 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -120.822 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 58.2238 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 118.594 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -62.3602 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 0.6304 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 179.6762 estimate D2E/DX2 ! ! D16 D(1,2,7,8) 117.1847 estimate D2E/DX2 ! ! D17 D(1,2,7,9) -62.4868 estimate D2E/DX2 ! ! D18 D(5,2,7,8) -122.8444 estimate D2E/DX2 ! ! D19 D(5,2,7,9) 57.4841 estimate D2E/DX2 ! ! D20 D(6,2,7,8) -4.5388 estimate D2E/DX2 ! ! D21 D(6,2,7,9) 175.7897 estimate D2E/DX2 ! ! D22 D(2,7,8,10) -179.8411 estimate D2E/DX2 ! ! D23 D(2,7,8,11) 0.3282 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.1828 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9864 estimate D2E/DX2 ! ! D26 D(1,12,13,15) 179.4115 estimate D2E/DX2 ! ! D27 D(1,12,13,16) -0.6412 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.4047 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.648 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702712 0.958151 0.262730 2 6 0 0.659622 0.916323 -0.482333 3 1 0 -0.535558 1.325812 1.272061 4 1 0 -1.362598 1.659666 -0.235503 5 1 0 1.009923 1.936254 -0.616232 6 1 0 0.515047 0.482465 -1.464721 7 6 0 1.697155 0.135672 0.286954 8 6 0 2.275649 -0.969900 -0.132788 9 1 0 1.956267 0.540211 1.251155 10 1 0 3.007373 -1.486120 0.459146 11 1 0 2.042611 -1.402957 -1.088100 12 6 0 -1.352489 -0.402099 0.317373 13 6 0 -2.537755 -0.683394 -0.181359 14 1 0 -0.772819 -1.174212 0.790243 15 1 0 -2.954556 -1.671088 -0.125710 16 1 0 -3.142515 0.061450 -0.665795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553326 0.000000 3 H 1.087137 2.161952 0.000000 4 H 1.084348 2.168608 1.751629 0.000000 5 H 2.159254 1.086692 2.515314 2.418742 0.000000 6 H 2.166402 1.083615 3.050407 2.534232 1.754520 7 C 2.537010 1.509203 2.715121 3.457978 2.128410 8 C 3.569936 2.508298 3.891886 4.490213 3.206479 9 H 2.867373 2.197209 2.612814 3.805023 2.516275 10 H 4.447221 3.488560 4.595667 5.429103 4.105958 11 H 3.864760 2.767430 4.434354 4.658544 3.526958 12 C 1.508468 2.535026 2.136465 2.134631 3.452609 13 C 2.501853 3.587882 3.187182 2.621804 4.431443 14 H 2.197762 2.835784 2.557061 3.070970 3.851148 15 H 3.483473 4.459166 4.097161 3.693279 5.382437 16 H 2.760230 3.901373 3.485703 2.430545 4.556324 6 7 8 9 10 6 H 0.000000 7 C 2.141497 0.000000 8 C 2.642561 1.316482 0.000000 9 H 3.075132 1.077254 2.073099 0.000000 10 H 3.713258 2.092016 1.073448 2.416220 0.000000 11 H 2.455628 2.092245 1.074461 3.042281 1.825282 12 C 2.728736 3.096845 3.699787 3.564795 4.494841 13 C 3.510818 4.338738 4.822167 4.872940 5.639420 14 H 3.080266 2.840751 3.191690 3.255703 3.807462 15 H 4.297544 5.007304 5.277003 5.558938 5.993402 16 H 3.767399 4.933117 5.541144 5.468226 6.440621 11 12 13 14 15 11 H 0.000000 12 C 3.808382 0.000000 13 C 4.724373 1.316326 0.000000 14 H 3.392218 1.075072 2.073622 0.000000 15 H 5.096054 2.091238 1.073480 2.417815 0.000000 16 H 5.404476 2.094204 1.074805 3.043413 1.824475 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702712 0.958151 -0.262730 2 6 0 -0.659622 0.916323 0.482333 3 1 0 0.535558 1.325812 -1.272061 4 1 0 1.362598 1.659666 0.235503 5 1 0 -1.009923 1.936254 0.616232 6 1 0 -0.515047 0.482465 1.464721 7 6 0 -1.697155 0.135672 -0.286954 8 6 0 -2.275649 -0.969900 0.132788 9 1 0 -1.956267 0.540211 -1.251155 10 1 0 -3.007373 -1.486120 -0.459146 11 1 0 -2.042611 -1.402957 1.088100 12 6 0 1.352489 -0.402099 -0.317373 13 6 0 2.537755 -0.683394 0.181359 14 1 0 0.772819 -1.174212 -0.790243 15 1 0 2.954556 -1.671088 0.125710 16 1 0 3.142515 0.061450 0.665795 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0072121 1.9303376 1.6596933 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 217.6656016586 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) = -234.609139559 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 -10.17807 -10.17102 Alpha occ. eigenvalues -- -10.16751 -0.81075 -0.76793 -0.71253 -0.63089 Alpha occ. eigenvalues -- -0.56117 -0.54630 -0.47254 -0.46009 -0.43075 Alpha occ. eigenvalues -- -0.42870 -0.39131 -0.36968 -0.36082 -0.33496 Alpha occ. eigenvalues -- -0.32700 -0.26018 -0.24719 Alpha virt. eigenvalues -- 0.02289 0.03389 0.11778 0.13008 0.13412 Alpha virt. eigenvalues -- 0.13828 0.15498 0.17745 0.18532 0.19424 Alpha virt. eigenvalues -- 0.19714 0.20484 0.23475 0.29617 0.30827 Alpha virt. eigenvalues -- 0.37470 0.38058 0.49146 0.49638 0.52749 Alpha virt. eigenvalues -- 0.53626 0.55806 0.58051 0.61914 0.63037 Alpha virt. eigenvalues -- 0.64234 0.66511 0.68011 0.69389 0.70681 Alpha virt. eigenvalues -- 0.72682 0.76248 0.84179 0.85554 0.86412 Alpha virt. eigenvalues -- 0.87217 0.89829 0.90786 0.93345 0.94107 Alpha virt. eigenvalues -- 0.94857 0.98075 0.99097 1.00422 1.07886 Alpha virt. eigenvalues -- 1.14621 1.15597 1.24299 1.28952 1.39076 Alpha virt. eigenvalues -- 1.42138 1.48847 1.51407 1.57835 1.63381 Alpha virt. eigenvalues -- 1.68713 1.71514 1.81147 1.85460 1.87399 Alpha virt. eigenvalues -- 1.89776 1.96320 1.99667 2.00364 2.06604 Alpha virt. eigenvalues -- 2.10224 2.19123 2.20763 2.25229 2.25888 Alpha virt. eigenvalues -- 2.35241 2.38461 2.44551 2.50472 2.51711 Alpha virt. eigenvalues -- 2.58180 2.62383 2.79506 2.80838 2.89537 Alpha virt. eigenvalues -- 2.91156 4.12434 4.14806 4.19064 4.34171 Alpha virt. eigenvalues -- 4.42721 4.50697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064345 0.346126 0.367101 0.364090 -0.036943 -0.036833 2 C 0.346126 5.050838 -0.045324 -0.029125 0.360652 0.367782 3 H 0.367101 -0.045324 0.601693 -0.034805 -0.001904 0.005884 4 H 0.364090 -0.029125 -0.034805 0.594716 -0.003794 -0.002005 5 H -0.036943 0.360652 -0.001904 -0.003794 0.600805 -0.033925 6 H -0.036833 0.367782 0.005884 -0.002005 -0.033925 0.585830 7 C -0.047647 0.403862 -0.005785 0.004439 -0.033338 -0.038787 8 C -0.002057 -0.035709 0.000289 -0.000089 0.001387 -0.006641 9 H -0.001331 -0.058914 0.004519 -0.000072 -0.002281 0.005509 10 H -0.000137 0.005513 0.000003 0.000004 -0.000230 0.000056 11 H 0.000264 -0.013599 0.000030 -0.000010 0.000179 0.006953 12 C 0.398314 -0.047685 -0.035587 -0.039343 0.005492 -0.002364 13 C -0.034996 -0.001652 0.000538 -0.006398 -0.000019 0.001741 14 H -0.059324 -0.003628 -0.001232 0.005614 0.000070 0.000063 15 H 0.005517 -0.000131 -0.000234 0.000043 0.000004 -0.000062 16 H -0.013636 0.000169 0.000220 0.007404 -0.000019 0.000071 7 8 9 10 11 12 1 C -0.047647 -0.002057 -0.001331 -0.000137 0.000264 0.398314 2 C 0.403862 -0.035709 -0.058914 0.005513 -0.013599 -0.047685 3 H -0.005785 0.000289 0.004519 0.000003 0.000030 -0.035587 4 H 0.004439 -0.000089 -0.000072 0.000004 -0.000010 -0.039343 5 H -0.033338 0.001387 -0.002281 -0.000230 0.000179 0.005492 6 H -0.038787 -0.006641 0.005509 0.000056 0.006953 -0.002364 7 C 4.755239 0.694981 0.368517 -0.025164 -0.034599 -0.004696 8 C 0.694981 4.994785 -0.049099 0.365884 0.370992 0.000252 9 H 0.368517 -0.049099 0.612292 -0.009057 0.006637 -0.000467 10 H -0.025164 0.365884 -0.009057 0.571040 -0.045456 -0.000036 11 H -0.034599 0.370992 0.006637 -0.045456 0.570920 0.000061 12 C -0.004696 0.000252 -0.000467 -0.000036 0.000061 4.759351 13 C 0.000240 0.000183 -0.000012 0.000001 -0.000015 0.696094 14 H 0.008763 0.002921 0.000161 0.000047 0.000089 0.368316 15 H 0.000003 0.000003 0.000000 0.000000 0.000000 -0.026533 16 H 0.000010 -0.000002 0.000000 0.000000 0.000000 -0.034574 13 14 15 16 1 C -0.034996 -0.059324 0.005517 -0.013636 2 C -0.001652 -0.003628 -0.000131 0.000169 3 H 0.000538 -0.001232 -0.000234 0.000220 4 H -0.006398 0.005614 0.000043 0.007404 5 H -0.000019 0.000070 0.000004 -0.000019 6 H 0.001741 0.000063 -0.000062 0.000071 7 C 0.000240 0.008763 0.000003 0.000010 8 C 0.000183 0.002921 0.000003 -0.000002 9 H -0.000012 0.000161 0.000000 0.000000 10 H 0.000001 0.000047 0.000000 0.000000 11 H -0.000015 0.000089 0.000000 0.000000 12 C 0.696094 0.368316 -0.026533 -0.034574 13 C 4.997292 -0.046920 0.368022 0.369152 14 H -0.046920 0.593116 -0.008496 0.006398 15 H 0.368022 -0.008496 0.571585 -0.046149 16 H 0.369152 0.006398 -0.046149 0.578647 Mulliken charges: 1 1 C -0.312851 2 C -0.299176 3 H 0.144597 4 H 0.139334 5 H 0.143863 6 H 0.146728 7 C -0.046036 8 C -0.338078 9 H 0.123597 10 H 0.137530 11 H 0.137555 12 C -0.036593 13 C -0.343249 14 H 0.134042 15 H 0.136428 16 H 0.132310 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028920 2 C -0.008585 7 C 0.077561 8 C -0.062993 12 C 0.097449 13 C -0.074511 Electronic spatial extent (au): = 769.8167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1666 Y= 0.3532 Z= -0.0785 Tot= 0.3983 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0803 YY= -36.6555 ZZ= -38.0414 XY= 0.6044 XZ= 1.6791 YZ= -0.1272 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1546 YY= 1.2702 ZZ= -0.1156 XY= 0.6044 XZ= 1.6791 YZ= -0.1272 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8399 YYY= -0.1078 ZZZ= -0.2190 XYY= 0.1617 XXY= -3.5106 XXZ= 0.5117 XZZ= -3.2150 YZZ= 0.7192 YYZ= 0.0094 XYZ= 1.4407 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.9525 YYYY= -213.7053 ZZZZ= -91.2070 XXXY= 8.4114 XXXZ= 23.9413 YYYX= -3.4399 YYYZ= 1.1474 ZZZX= 1.3501 ZZZY= -2.0995 XXYY= -149.1154 XXZZ= -142.7359 YYZZ= -51.2152 XXYZ= 1.4397 YYXZ= -0.2711 ZZXY= 2.7039 N-N= 2.176656016586D+02 E-N=-9.775671635052D+02 KE= 2.325028794305D+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 0.004474547 -0.010938767 -0.006698399 2 6 -0.001424154 -0.004631269 0.013287443 3 1 0.001061762 0.003646193 0.007667308 4 1 -0.005213704 0.005635195 -0.003046776 5 1 0.002346352 0.007891786 -0.001634214 6 1 -0.000441337 -0.002813539 -0.007884240 7 6 -0.011812243 0.015277608 -0.005829921 8 6 0.005893904 -0.009867904 -0.002404677 9 1 0.002559054 0.003491905 0.009323872 10 1 0.006857957 -0.005001488 0.005374927 11 1 -0.002141595 -0.003935683 -0.008891037 12 6 0.012391012 0.014984429 0.004283691 13 6 -0.010193762 -0.003754421 -0.004033430 14 1 0.005340082 -0.007805082 0.004544236 15 1 -0.004114351 -0.009179047 0.000386394 16 1 -0.005583522 0.007000084 -0.004445178 ------------------------------------------------------------------- Cartesian Forces: Max 0.015277608 RMS 0.007010927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022342502 RMS 0.005361461 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00644 0.00654 0.01713 0.01720 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04157 Eigenvalues --- 0.04158 0.05425 0.05440 0.09172 0.09177 Eigenvalues --- 0.12726 0.12727 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21977 Eigenvalues --- 0.22000 0.22000 0.27370 0.31431 0.31505 Eigenvalues --- 0.35146 0.35198 0.35474 0.35561 0.36328 Eigenvalues --- 0.36596 0.36629 0.36672 0.36794 0.36798 Eigenvalues --- 0.62816 0.62856 RFO step: Lambda=-4.38956883D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03810779 RMS(Int)= 0.00020287 Iteration 2 RMS(Cart)= 0.00034085 RMS(Int)= 0.00002530 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93536 0.00096 0.00000 0.00346 0.00346 2.93882 R2 2.05439 0.00852 0.00000 0.02393 0.02393 2.07832 R3 2.04912 0.00822 0.00000 0.02288 0.02288 2.07200 R4 2.85059 -0.00016 0.00000 -0.00051 -0.00051 2.85008 R5 2.05355 0.00836 0.00000 0.02347 0.02347 2.07702 R6 2.04774 0.00833 0.00000 0.02315 0.02315 2.07088 R7 2.85198 -0.00029 0.00000 -0.00091 -0.00091 2.85107 R8 2.48779 0.02234 0.00000 0.03532 0.03532 2.52311 R9 2.03571 0.01027 0.00000 0.02794 0.02794 2.06365 R10 2.02852 0.01004 0.00000 0.02697 0.02697 2.05549 R11 2.03044 0.00996 0.00000 0.02683 0.02683 2.05727 R12 2.48750 0.02224 0.00000 0.03514 0.03514 2.52264 R13 2.03159 0.01048 0.00000 0.02831 0.02831 2.05990 R14 2.02858 0.01006 0.00000 0.02703 0.02703 2.05561 R15 2.03109 0.00999 0.00000 0.02696 0.02696 2.05805 A1 1.89609 -0.00131 0.00000 -0.00525 -0.00530 1.89079 A2 1.90791 -0.00083 0.00000 -0.00147 -0.00151 1.90640 A3 1.95075 0.00429 0.00000 0.02241 0.02236 1.97312 A4 1.87692 0.00008 0.00000 -0.01093 -0.01097 1.86595 A5 1.91512 -0.00096 0.00000 -0.00134 -0.00137 1.91375 A6 1.91547 -0.00142 0.00000 -0.00471 -0.00477 1.91070 A7 1.89288 -0.00154 0.00000 -0.00802 -0.00803 1.88485 A8 1.90563 -0.00053 0.00000 0.00203 0.00197 1.90760 A9 1.95236 0.00429 0.00000 0.02221 0.02217 1.97453 A10 1.88292 0.00013 0.00000 -0.01003 -0.01007 1.87286 A11 1.90359 -0.00089 0.00000 -0.00235 -0.00234 1.90125 A12 1.92488 -0.00160 0.00000 -0.00505 -0.00517 1.91972 A13 2.18213 0.00175 0.00000 0.00780 0.00780 2.18993 A14 2.01235 -0.00052 0.00000 -0.00174 -0.00175 2.01061 A15 2.08868 -0.00123 0.00000 -0.00607 -0.00607 2.08262 A16 2.12654 0.00036 0.00000 0.00217 0.00217 2.12871 A17 2.12545 -0.00023 0.00000 -0.00142 -0.00142 2.12403 A18 2.03119 -0.00012 0.00000 -0.00076 -0.00076 2.03043 A19 2.17346 0.00130 0.00000 0.00580 0.00580 2.17926 A20 2.01673 -0.00022 0.00000 -0.00030 -0.00030 2.01643 A21 2.09287 -0.00108 0.00000 -0.00551 -0.00551 2.08737 A22 2.12538 0.00041 0.00000 0.00248 0.00248 2.12786 A23 2.12860 -0.00029 0.00000 -0.00179 -0.00179 2.12681 A24 2.02920 -0.00011 0.00000 -0.00070 -0.00070 2.02851 D1 -1.16630 0.00007 0.00000 0.00263 0.00263 -1.16366 D2 3.06936 0.00109 0.00000 0.01802 0.01803 3.08740 D3 0.93385 0.00062 0.00000 0.00821 0.00816 0.94201 D4 0.87713 -0.00104 0.00000 -0.01425 -0.01425 0.86288 D5 -1.17040 -0.00003 0.00000 0.00114 0.00116 -1.16924 D6 2.97727 -0.00049 0.00000 -0.00867 -0.00871 2.96856 D7 3.00124 -0.00058 0.00000 -0.00644 -0.00641 2.99483 D8 0.95371 0.00043 0.00000 0.00895 0.00899 0.96270 D9 -1.18180 -0.00003 0.00000 -0.00085 -0.00088 -1.18268 D10 -2.10874 -0.00010 0.00000 -0.00088 -0.00087 -2.10961 D11 1.01620 -0.00012 0.00000 -0.00141 -0.00139 1.01481 D12 2.06986 -0.00061 0.00000 -0.00799 -0.00800 2.06185 D13 -1.08839 -0.00062 0.00000 -0.00852 -0.00853 -1.09692 D14 0.01100 0.00072 0.00000 0.00893 0.00892 0.01993 D15 3.13594 0.00071 0.00000 0.00840 0.00840 -3.13885 D16 2.04526 0.00038 0.00000 0.01147 0.01145 2.05671 D17 -1.09060 0.00043 0.00000 0.01388 0.01387 -1.07673 D18 -2.14404 0.00058 0.00000 0.01390 0.01390 -2.13013 D19 1.00329 0.00063 0.00000 0.01632 0.01632 1.01960 D20 -0.07922 -0.00075 0.00000 -0.00274 -0.00273 -0.08194 D21 3.06811 -0.00070 0.00000 -0.00033 -0.00031 3.06779 D22 -3.13882 0.00004 0.00000 0.00155 0.00155 -3.13727 D23 0.00573 0.00009 0.00000 0.00295 0.00295 0.00868 D24 -0.00319 -0.00001 0.00000 -0.00095 -0.00094 -0.00413 D25 3.14136 0.00004 0.00000 0.00046 0.00046 -3.14137 D26 3.13132 -0.00001 0.00000 -0.00051 -0.00051 3.13081 D27 -0.01119 -0.00005 0.00000 -0.00153 -0.00153 -0.01272 D28 0.00706 -0.00001 0.00000 -0.00001 -0.00002 0.00705 D29 -3.13545 -0.00004 0.00000 -0.00104 -0.00104 -3.13649 Item Value Threshold Converged? Maximum Force 0.022343 0.000450 NO RMS Force 0.005361 0.000300 NO Maximum Displacement 0.136409 0.001800 NO RMS Displacement 0.038252 0.001200 NO Predicted change in Energy=-2.222673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707508 0.947677 0.258400 2 6 0 0.664499 0.906201 -0.472614 3 1 0 -0.545766 1.331867 1.276141 4 1 0 -1.366539 1.660877 -0.250758 5 1 0 1.008105 1.941308 -0.608775 6 1 0 0.530298 0.473334 -1.470380 7 6 0 1.717325 0.136719 0.286127 8 6 0 2.329139 -0.969395 -0.143855 9 1 0 1.971427 0.541106 1.268190 10 1 0 3.079558 -1.481836 0.453983 11 1 0 2.105770 -1.405526 -1.116004 12 6 0 -1.381526 -0.399829 0.326132 13 6 0 -2.584853 -0.677457 -0.180768 14 1 0 -0.810093 -1.186789 0.818448 15 1 0 -3.022124 -1.671177 -0.113030 16 1 0 -3.185064 0.079157 -0.684119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555155 0.000000 3 H 1.099800 2.168889 0.000000 4 H 1.096457 2.178043 1.764465 0.000000 5 H 2.163937 1.099113 2.517706 2.417799 0.000000 6 H 2.178496 1.095865 3.072193 2.548672 1.767939 7 C 2.556998 1.508719 2.744100 3.481597 2.135506 8 C 3.613613 2.529223 3.946805 4.537378 3.230088 9 H 2.891655 2.207205 2.638489 3.834463 2.532104 10 H 4.503627 3.520485 4.662171 5.490090 4.139841 11 H 3.916770 2.799160 4.499591 4.712580 3.558573 12 C 1.508198 2.555373 2.144711 2.139986 3.473516 13 C 2.521577 3.626490 3.212140 2.637611 4.466594 14 H 2.209100 2.867380 2.573515 3.092254 3.889447 15 H 3.514798 4.512579 4.132846 3.723240 5.434938 16 H 2.789436 3.943079 3.518210 2.448811 4.588676 6 7 8 9 10 6 H 0.000000 7 C 2.146546 0.000000 8 C 2.660256 1.335174 0.000000 9 H 3.095353 1.092037 2.098438 0.000000 10 H 3.744941 2.122163 1.087720 2.446054 0.000000 11 H 2.477460 2.120231 1.088659 3.080878 1.849039 12 C 2.764949 3.145212 3.783428 3.607648 4.592206 13 C 3.562525 4.403363 4.922794 4.933970 5.756343 14 H 3.129119 2.902219 3.290602 3.305259 3.917814 15 H 4.365894 5.088240 5.397172 5.633606 6.130895 16 H 3.818049 4.997810 5.638952 5.533020 6.555720 11 12 13 14 15 11 H 0.000000 12 C 3.905434 0.000000 13 C 4.838046 1.334923 0.000000 14 H 3.506024 1.090054 2.099434 0.000000 15 H 5.231809 2.121497 1.087784 2.448544 0.000000 16 H 5.512144 2.121977 1.089073 3.082340 1.848340 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709588 0.948250 -0.253860 2 6 0 -0.664013 0.907267 0.474185 3 1 0 0.550693 1.335705 -1.270811 4 1 0 1.368915 1.658706 0.258739 5 1 0 -1.005930 1.942628 0.612647 6 1 0 -0.532711 0.471245 1.470962 7 6 0 -1.716722 0.142006 -0.288976 8 6 0 -2.331533 -0.964183 0.136514 9 1 0 -1.968011 0.549733 -1.270381 10 1 0 -3.081681 -1.473449 -0.464368 11 1 0 -2.111015 -1.403565 1.107850 12 6 0 1.381179 -0.400339 -0.324118 13 6 0 2.582918 -0.681736 0.184465 14 1 0 0.809273 -1.184771 -0.819907 15 1 0 3.018438 -1.676088 0.114741 16 1 0 3.183521 0.072263 0.691261 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0445058 1.8629201 1.6130476 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 215.5318180002 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\sl4911\Year 3\Phy Comp\Part 1\gauche\Gauche 3 B3YLP\gauche_3_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000970 0.000643 0.000828 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) = -234.611258534 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 0.000642407 -0.002625661 -0.001990389 2 6 -0.000346201 -0.001544130 0.002831004 3 1 -0.000143784 0.000437011 0.000519365 4 1 0.000088014 0.000553808 0.000009255 5 1 -0.000082308 0.000429776 -0.000304940 6 1 0.000079119 0.000164093 -0.000603565 7 6 -0.001068279 -0.000041545 -0.001915623 8 6 -0.000206627 0.000828029 0.000773353 9 1 0.000405412 -0.000642485 0.000230719 10 1 -0.000283451 0.000541124 -0.000127259 11 1 -0.000216227 0.000316387 0.000217732 12 6 -0.000238400 0.002076679 -0.000388329 13 6 0.000974593 -0.000355666 0.000540326 14 1 -0.000415951 -0.000588674 -0.000154982 15 1 0.000371451 0.000413445 0.000217861 16 1 0.000440231 0.000037809 0.000145472 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831004 RMS 0.000885331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002030141 RMS 0.000607499 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 3.3693D-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 0.00654 0.01710 0.01717 Eigenvalues --- 0.03193 0.03194 0.03195 0.03196 0.04004 Eigenvalues --- 0.04008 0.05346 0.05400 0.09384 0.09392 Eigenvalues --- 0.12853 0.12884 0.15900 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21773 0.21976 Eigenvalues --- 0.22000 0.22011 0.27308 0.30930 0.31470 Eigenvalues --- 0.34851 0.35183 0.35425 0.35523 0.36323 Eigenvalues --- 0.36565 0.36645 0.36700 0.36796 0.37709 Eigenvalues --- 0.62836 0.66923 RFO step: Lambda=-1.02695892D-04 EMin= 2.29942295D-03 Quartic linear search produced a step of -0.02012. Iteration 1 RMS(Cart)= 0.01823564 RMS(Int)= 0.00013187 Iteration 2 RMS(Cart)= 0.00023941 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93882 -0.00203 -0.00007 -0.00712 -0.00719 2.93163 R2 2.07832 0.00061 -0.00048 0.00270 0.00222 2.08054 R3 2.07200 0.00030 -0.00046 0.00179 0.00133 2.07333 R4 2.85008 -0.00190 0.00001 -0.00593 -0.00592 2.84416 R5 2.07702 0.00042 -0.00047 0.00214 0.00167 2.07869 R6 2.07088 0.00048 -0.00047 0.00228 0.00181 2.07270 R7 2.85107 -0.00188 0.00002 -0.00591 -0.00589 2.84517 R8 2.52311 -0.00200 -0.00071 -0.00163 -0.00234 2.52077 R9 2.06365 0.00006 -0.00056 0.00133 0.00077 2.06442 R10 2.05549 -0.00052 -0.00054 -0.00026 -0.00081 2.05469 R11 2.05727 -0.00028 -0.00054 0.00038 -0.00016 2.05711 R12 2.52264 -0.00198 -0.00071 -0.00161 -0.00231 2.52033 R13 2.05990 0.00014 -0.00057 0.00155 0.00098 2.06088 R14 2.05561 -0.00051 -0.00054 -0.00024 -0.00078 2.05483 R15 2.05805 -0.00029 -0.00054 0.00036 -0.00018 2.05787 A1 1.89079 -0.00001 0.00011 -0.00096 -0.00086 1.88993 A2 1.90640 -0.00033 0.00003 -0.00126 -0.00124 1.90515 A3 1.97312 0.00045 -0.00045 0.00385 0.00339 1.97651 A4 1.86595 -0.00012 0.00022 -0.00413 -0.00391 1.86205 A5 1.91375 -0.00027 0.00003 -0.00201 -0.00198 1.91178 A6 1.91070 0.00024 0.00010 0.00400 0.00409 1.91480 A7 1.88485 -0.00030 0.00016 -0.00265 -0.00249 1.88236 A8 1.90760 0.00011 -0.00004 0.00146 0.00141 1.90902 A9 1.97453 0.00031 -0.00045 0.00317 0.00272 1.97725 A10 1.87286 -0.00016 0.00020 -0.00412 -0.00392 1.86894 A11 1.90125 0.00016 0.00005 0.00173 0.00178 1.90302 A12 1.91972 -0.00015 0.00010 -0.00003 0.00007 1.91979 A13 2.18993 -0.00008 -0.00016 -0.00002 -0.00018 2.18975 A14 2.01061 0.00084 0.00004 0.00498 0.00502 2.01563 A15 2.08262 -0.00076 0.00012 -0.00495 -0.00483 2.07778 A16 2.12871 -0.00019 -0.00004 -0.00108 -0.00113 2.12759 A17 2.12403 -0.00025 0.00003 -0.00159 -0.00157 2.12247 A18 2.03043 0.00044 0.00002 0.00267 0.00268 2.03312 A19 2.17926 -0.00001 -0.00012 0.00018 0.00007 2.17933 A20 2.01643 0.00074 0.00001 0.00454 0.00454 2.02097 A21 2.08737 -0.00073 0.00011 -0.00469 -0.00458 2.08279 A22 2.12786 -0.00013 -0.00005 -0.00069 -0.00074 2.12712 A23 2.12681 -0.00031 0.00004 -0.00197 -0.00194 2.12488 A24 2.02851 0.00044 0.00001 0.00266 0.00267 2.03118 D1 -1.16366 0.00000 -0.00005 0.02491 0.02486 -1.13881 D2 3.08740 0.00029 -0.00036 0.03049 0.03012 3.11752 D3 0.94201 0.00019 -0.00016 0.02726 0.02709 0.96910 D4 0.86288 -0.00034 0.00029 0.01879 0.01908 0.88196 D5 -1.16924 -0.00004 -0.00002 0.02437 0.02435 -1.14489 D6 2.96856 -0.00015 0.00018 0.02114 0.02131 2.98987 D7 2.99483 0.00005 0.00013 0.02562 0.02575 3.02058 D8 0.96270 0.00034 -0.00018 0.03120 0.03102 0.99372 D9 -1.18268 0.00023 0.00002 0.02797 0.02799 -1.15470 D10 -2.10961 -0.00004 0.00002 -0.00779 -0.00778 -2.11738 D11 1.01481 -0.00001 0.00003 -0.00598 -0.00595 1.00885 D12 2.06185 -0.00014 0.00016 -0.00771 -0.00756 2.05430 D13 -1.09692 -0.00011 0.00017 -0.00590 -0.00573 -1.10265 D14 0.01993 0.00002 -0.00018 -0.00389 -0.00406 0.01587 D15 -3.13885 0.00005 -0.00017 -0.00207 -0.00224 -3.14108 D16 2.05671 0.00017 -0.00023 0.01008 0.00985 2.06656 D17 -1.07673 0.00015 -0.00028 0.00891 0.00862 -1.06811 D18 -2.13013 0.00010 -0.00028 0.00997 0.00969 -2.12044 D19 1.01960 0.00008 -0.00033 0.00880 0.00847 1.02807 D20 -0.08194 -0.00008 0.00005 0.00598 0.00604 -0.07591 D21 3.06779 -0.00010 0.00001 0.00481 0.00481 3.07261 D22 -3.13727 -0.00015 -0.00003 -0.00479 -0.00482 3.14110 D23 0.00868 -0.00007 -0.00006 -0.00239 -0.00245 0.00622 D24 -0.00413 -0.00012 0.00002 -0.00353 -0.00351 -0.00764 D25 -3.14137 -0.00005 -0.00001 -0.00113 -0.00114 3.14067 D26 3.13081 0.00014 0.00001 0.00465 0.00466 3.13547 D27 -0.01272 0.00006 0.00003 0.00220 0.00223 -0.01050 D28 0.00705 0.00010 0.00000 0.00269 0.00269 0.00974 D29 -3.13649 0.00002 0.00002 0.00023 0.00026 -3.13623 Item Value Threshold Converged? Maximum Force 0.002030 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.057687 0.001800 NO RMS Displacement 0.018212 0.001200 NO Predicted change in Energy=-5.301805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708963 0.951189 0.247825 2 6 0 0.666767 0.908320 -0.467865 3 1 0 -0.558162 1.350965 1.262509 4 1 0 -1.364980 1.658261 -0.275103 5 1 0 1.015241 1.944366 -0.591007 6 1 0 0.540918 0.489042 -1.473544 7 6 0 1.707486 0.126898 0.289181 8 6 0 2.324088 -0.970576 -0.152102 9 1 0 1.953420 0.510579 1.282026 10 1 0 3.069460 -1.490282 0.445002 11 1 0 2.110440 -1.389276 -1.133958 12 6 0 -1.377301 -0.394757 0.331329 13 6 0 -2.577647 -0.682611 -0.173706 14 1 0 -0.808377 -1.176602 0.835704 15 1 0 -3.012749 -1.675612 -0.089967 16 1 0 -3.176992 0.066333 -0.689204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551349 0.000000 3 H 1.100976 2.165775 0.000000 4 H 1.097161 2.174297 1.763417 0.000000 5 H 2.159379 1.099995 2.502647 2.418078 0.000000 6 H 2.176900 1.096824 3.071950 2.536884 1.766868 7 C 2.553506 1.505600 2.752975 3.479014 2.134742 8 C 3.612827 2.525206 3.962075 4.531571 3.225307 9 H 2.889982 2.208119 2.648523 3.841042 2.538538 10 H 4.502904 3.515615 4.679813 5.485994 4.133998 11 H 3.916138 2.794068 4.513692 4.701453 3.550694 12 C 1.505064 2.552437 2.141408 2.140747 3.470800 13 C 2.517731 3.625441 3.205692 2.638281 4.470346 14 H 2.209746 2.867446 2.575532 3.095181 3.886068 15 H 3.510216 4.512023 4.124846 3.723456 5.438748 16 H 2.784270 3.941120 3.509663 2.447264 4.594722 6 7 8 9 10 6 H 0.000000 7 C 2.144581 0.000000 8 C 2.656387 1.333933 0.000000 9 H 3.096578 1.092445 2.094740 0.000000 10 H 3.740598 2.120030 1.087294 2.439181 0.000000 11 H 2.471194 2.118131 1.088576 3.077513 1.850145 12 C 2.778170 3.128867 3.776976 3.580106 4.581132 13 C 3.576003 4.385423 4.910234 4.906468 5.738027 14 H 3.150809 2.885717 3.290979 3.267003 3.910072 15 H 4.385038 5.066893 5.383564 5.596841 6.108502 16 H 3.823183 4.981870 5.623659 5.514003 6.536638 11 12 13 14 15 11 H 0.000000 12 C 3.911581 0.000000 13 C 4.837315 1.333699 0.000000 14 H 3.527647 1.090573 2.096009 0.000000 15 H 5.236312 2.119616 1.087371 2.442362 0.000000 16 H 5.502140 2.119666 1.088977 3.079053 1.849441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712302 0.950517 -0.245608 2 6 0 -0.666687 0.912719 0.464070 3 1 0 0.567150 1.349280 -1.261515 4 1 0 1.368090 1.656407 0.279202 5 1 0 -1.012646 1.949960 0.584202 6 1 0 -0.546504 0.494515 1.470888 7 6 0 -1.706359 0.133275 -0.296446 8 6 0 -2.328129 -0.961748 0.143673 9 1 0 -1.946787 0.516255 -1.290909 10 1 0 -3.072392 -1.480116 -0.455972 11 1 0 -2.120042 -1.379666 1.127055 12 6 0 1.377033 -0.397506 -0.324255 13 6 0 2.574290 -0.688163 0.186475 14 1 0 0.808035 -1.178397 -0.830022 15 1 0 3.006829 -1.682558 0.106066 16 1 0 3.173563 0.059754 0.703547 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0284679 1.8725523 1.6193887 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 215.7959517230 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\sl4911\Year 3\Phy Comp\Part 1\gauche\Gauche 3 B3YLP\gauche_3_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001961 0.000767 0.000359 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) = -234.611319601 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 0.000331996 -0.000640126 -0.000415544 2 6 -0.000173906 -0.000199574 0.000724936 3 1 -0.000106823 0.000154014 0.000065586 4 1 0.000056547 -0.000011753 0.000110241 5 1 0.000014462 -0.000002967 -0.000175173 6 1 0.000084702 0.000064162 -0.000028809 7 6 -0.000119409 0.000258969 -0.000344711 8 6 0.000233257 -0.000035711 0.000032805 9 1 0.000042364 -0.000248433 -0.000052911 10 1 -0.000186749 0.000175185 -0.000093320 11 1 -0.000025907 0.000090059 0.000192643 12 6 -0.000090169 0.000475768 0.000007743 13 6 -0.000173014 -0.000226591 0.000078031 14 1 -0.000203126 0.000023139 -0.000187270 15 1 0.000135599 0.000230350 0.000029716 16 1 0.000180177 -0.000106491 0.000056037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724936 RMS 0.000221155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579606 RMS 0.000158178 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= -6.11D-05 DEPred=-5.30D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.43D-02 DXNew= 5.6665D-01 2.5285D-01 Trust test= 1.15D+00 RLast= 8.43D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00262 0.00606 0.00652 0.01703 0.01709 Eigenvalues --- 0.03143 0.03194 0.03195 0.03207 0.03958 Eigenvalues --- 0.04049 0.04882 0.05395 0.09411 0.09465 Eigenvalues --- 0.12762 0.12940 0.14520 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16011 0.20706 0.21971 Eigenvalues --- 0.22001 0.22023 0.27744 0.31007 0.31478 Eigenvalues --- 0.34913 0.35188 0.35508 0.35533 0.36341 Eigenvalues --- 0.36635 0.36655 0.36713 0.36796 0.37472 Eigenvalues --- 0.62835 0.66169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.64471932D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18090 -0.18090 Iteration 1 RMS(Cart)= 0.01153785 RMS(Int)= 0.00002477 Iteration 2 RMS(Cart)= 0.00004872 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93163 -0.00023 -0.00130 -0.00074 -0.00204 2.92959 R2 2.08054 0.00010 0.00040 0.00042 0.00082 2.08136 R3 2.07333 -0.00009 0.00024 -0.00021 0.00003 2.07336 R4 2.84416 -0.00029 -0.00107 -0.00088 -0.00195 2.84221 R5 2.07869 0.00002 0.00030 0.00016 0.00047 2.07915 R6 2.07270 -0.00001 0.00033 0.00006 0.00039 2.07309 R7 2.84517 -0.00030 -0.00107 -0.00094 -0.00201 2.84316 R8 2.52077 -0.00022 -0.00042 -0.00011 -0.00054 2.52023 R9 2.06442 -0.00013 0.00014 -0.00026 -0.00012 2.06430 R10 2.05469 -0.00026 -0.00015 -0.00065 -0.00080 2.05389 R11 2.05711 -0.00020 -0.00003 -0.00048 -0.00050 2.05661 R12 2.52033 -0.00017 -0.00042 -0.00002 -0.00044 2.51989 R13 2.06088 -0.00021 0.00018 -0.00053 -0.00035 2.06053 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 1.88993 -0.00012 -0.00015 0.00021 0.00005 1.88998 A2 1.90515 -0.00015 -0.00022 -0.00096 -0.00119 1.90396 A3 1.97651 0.00058 0.00061 0.00375 0.00436 1.98087 A4 1.86205 0.00000 -0.00071 -0.00210 -0.00280 1.85924 A5 1.91178 -0.00014 -0.00036 0.00033 -0.00004 1.91174 A6 1.91480 -0.00020 0.00074 -0.00155 -0.00081 1.91398 A7 1.88236 -0.00012 -0.00045 -0.00062 -0.00107 1.88130 A8 1.90902 -0.00004 0.00026 0.00058 0.00083 1.90985 A9 1.97725 0.00046 0.00049 0.00311 0.00360 1.98085 A10 1.86894 -0.00003 -0.00071 -0.00210 -0.00281 1.86613 A11 1.90302 -0.00013 0.00032 -0.00076 -0.00044 1.90259 A12 1.91979 -0.00017 0.00001 -0.00052 -0.00051 1.91928 A13 2.18975 0.00006 -0.00003 0.00040 0.00037 2.19012 A14 2.01563 0.00018 0.00091 0.00122 0.00212 2.01775 A15 2.07778 -0.00024 -0.00087 -0.00162 -0.00249 2.07529 A16 2.12759 -0.00006 -0.00020 -0.00040 -0.00060 2.12698 A17 2.12247 -0.00002 -0.00028 -0.00012 -0.00040 2.12207 A18 2.03312 0.00008 0.00049 0.00052 0.00101 2.03412 A19 2.17933 0.00015 0.00001 0.00087 0.00088 2.18021 A20 2.02097 0.00009 0.00082 0.00070 0.00152 2.02249 A21 2.08279 -0.00025 -0.00083 -0.00156 -0.00239 2.08040 A22 2.12712 -0.00003 -0.00013 -0.00018 -0.00032 2.12680 A23 2.12488 -0.00005 -0.00035 -0.00033 -0.00068 2.12420 A24 2.03118 0.00008 0.00048 0.00051 0.00100 2.03217 D1 -1.13881 0.00001 0.00450 -0.01041 -0.00592 -1.14472 D2 3.11752 0.00014 0.00545 -0.00789 -0.00244 3.11508 D3 0.96910 0.00006 0.00490 -0.00983 -0.00493 0.96417 D4 0.88196 -0.00013 0.00345 -0.01330 -0.00985 0.87212 D5 -1.14489 -0.00001 0.00440 -0.01078 -0.00637 -1.15127 D6 2.98987 -0.00009 0.00386 -0.01272 -0.00886 2.98101 D7 3.02058 -0.00011 0.00466 -0.01343 -0.00877 3.01181 D8 0.99372 0.00001 0.00561 -0.01091 -0.00529 0.98843 D9 -1.15470 -0.00006 0.00506 -0.01284 -0.00778 -1.16248 D10 -2.11738 0.00000 -0.00141 -0.00400 -0.00540 -2.12279 D11 1.00885 0.00001 -0.00108 -0.00339 -0.00446 1.00439 D12 2.05430 -0.00015 -0.00137 -0.00701 -0.00838 2.04591 D13 -1.10265 -0.00014 -0.00104 -0.00641 -0.00744 -1.11010 D14 0.01587 0.00005 -0.00073 -0.00377 -0.00451 0.01136 D15 -3.14108 0.00006 -0.00040 -0.00316 -0.00356 3.13854 D16 2.06656 0.00008 0.00178 0.00878 0.01056 2.07712 D17 -1.06811 0.00007 0.00156 0.00837 0.00993 -1.05818 D18 -2.12044 0.00013 0.00175 0.00949 0.01124 -2.10920 D19 1.02807 0.00013 0.00153 0.00907 0.01061 1.03868 D20 -0.07591 -0.00007 0.00109 0.00621 0.00730 -0.06860 D21 3.07261 -0.00007 0.00087 0.00580 0.00667 3.07928 D22 3.14110 -0.00001 -0.00087 -0.00023 -0.00110 3.14000 D23 0.00622 -0.00004 -0.00044 -0.00161 -0.00205 0.00418 D24 -0.00764 0.00000 -0.00063 0.00021 -0.00042 -0.00807 D25 3.14067 -0.00004 -0.00021 -0.00117 -0.00137 3.13930 D26 3.13547 0.00003 0.00084 0.00122 0.00206 3.13753 D27 -0.01050 0.00005 0.00040 0.00197 0.00238 -0.00812 D28 0.00974 0.00002 0.00049 0.00057 0.00106 0.01080 D29 -3.13623 0.00004 0.00005 0.00133 0.00137 -3.13486 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.037623 0.001800 NO RMS Displacement 0.011520 0.001200 NO Predicted change in Energy=-9.023255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708912 0.944941 0.246260 2 6 0 0.666653 0.900833 -0.467330 3 1 0 -0.558982 1.345141 1.261379 4 1 0 -1.361520 1.655567 -0.276147 5 1 0 1.012281 1.937489 -0.595458 6 1 0 0.542927 0.478968 -1.472417 7 6 0 1.710682 0.126212 0.290031 8 6 0 2.338331 -0.964142 -0.152467 9 1 0 1.951854 0.507068 1.285059 10 1 0 3.086370 -1.478079 0.445525 11 1 0 2.130349 -1.382110 -1.135556 12 6 0 -1.384713 -0.396154 0.329124 13 6 0 -2.588684 -0.676339 -0.170961 14 1 0 -0.820163 -1.183494 0.829449 15 1 0 -3.029117 -1.666397 -0.085647 16 1 0 -3.184710 0.076732 -0.683724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550270 0.000000 3 H 1.101411 2.165185 0.000000 4 H 1.097176 2.172477 1.761936 0.000000 5 H 2.157811 1.100241 2.503515 2.411715 0.000000 6 H 2.176714 1.097032 3.072149 2.538181 1.765399 7 C 2.554735 1.504537 2.753303 3.478205 2.133677 8 C 3.617910 2.524238 3.965623 4.535092 3.220886 9 H 2.889726 2.208542 2.647116 3.838601 2.542684 10 H 4.507206 3.513910 4.682391 5.488559 4.129358 11 H 3.922497 2.792984 4.518373 4.707357 3.544223 12 C 1.504031 2.554333 2.140804 2.139264 3.470781 13 C 2.517174 3.629398 3.202760 2.637192 4.469815 14 H 2.209688 2.869961 2.578522 3.094459 3.889569 15 H 3.508931 4.516090 4.121336 3.721910 5.438823 16 H 2.783565 3.944486 3.505245 2.445989 4.591835 6 7 8 9 10 6 H 0.000000 7 C 2.143435 0.000000 8 C 2.654865 1.333649 0.000000 9 H 3.096698 1.092380 2.092917 0.000000 10 H 3.738669 2.119068 1.086872 2.435724 0.000000 11 H 2.469209 2.117417 1.088309 3.075748 1.850136 12 C 2.779781 3.139405 3.796787 3.586405 4.601597 13 C 3.582668 4.397858 4.935448 4.912935 5.764467 14 H 3.149664 2.900255 3.314869 3.278668 3.936392 15 H 4.391494 5.081366 5.413605 5.604718 6.141400 16 H 3.831333 4.991544 5.645320 5.517752 6.558895 11 12 13 14 15 11 H 0.000000 12 C 3.933580 0.000000 13 C 4.868041 1.333467 0.000000 14 H 3.550523 1.090388 2.094204 0.000000 15 H 5.272875 2.118871 1.086956 2.439277 0.000000 16 H 5.530120 2.118838 1.088710 3.077165 1.849433 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712614 0.944011 -0.244886 2 6 0 -0.666544 0.906422 0.462112 3 1 0 0.568966 1.341990 -1.261784 4 1 0 1.365060 1.653844 0.278799 5 1 0 -1.009304 1.944569 0.585795 6 1 0 -0.549124 0.486839 1.468910 7 6 0 -1.709478 0.133276 -0.298259 8 6 0 -2.342932 -0.953781 0.144080 9 1 0 -1.944529 0.512269 -1.295460 10 1 0 -3.089780 -1.466811 -0.456178 11 1 0 -2.141138 -1.369808 1.129279 12 6 0 1.384297 -0.399558 -0.320885 13 6 0 2.584874 -0.682432 0.185801 14 1 0 0.819542 -1.186340 -0.821855 15 1 0 3.022386 -1.674184 0.105269 16 1 0 3.180930 0.070010 0.699453 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1001154 1.8577521 1.6115557 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 215.7003225372 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\sl4911\Year 3\Phy Comp\Part 1\gauche\Gauche 3 B3YLP\gauche_3_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000582 0.000225 0.000234 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) = -234.611327521 A.U. after 10 cycles NFock= 10 Conv=0.31D-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 0.000043196 0.000288415 0.000029912 2 6 -0.000053902 0.000201501 -0.000094104 3 1 -0.000029245 -0.000048450 -0.000068315 4 1 -0.000007236 -0.000051662 0.000010839 5 1 0.000002654 -0.000055957 -0.000013678 6 1 0.000013606 -0.000009649 0.000074857 7 6 0.000012572 -0.000012010 0.000239925 8 6 0.000079578 -0.000143899 -0.000138103 9 1 -0.000077259 0.000010399 -0.000042872 10 1 0.000015473 -0.000004499 -0.000011428 11 1 0.000021563 -0.000031648 0.000018653 12 6 0.000119780 -0.000163151 0.000060244 13 6 -0.000173566 0.000025029 -0.000048554 14 1 0.000057505 0.000020005 -0.000003581 15 1 -0.000000352 0.000004465 -0.000008219 16 1 -0.000024365 -0.000028889 -0.000005576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288415 RMS 0.000086034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246670 RMS 0.000059586 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= -7.92D-06 DEPred=-9.02D-06 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 5.6665D-01 1.0867D-01 Trust test= 8.78D-01 RLast= 3.62D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00267 0.00514 0.00653 0.01696 0.01705 Eigenvalues --- 0.03127 0.03195 0.03197 0.03207 0.03969 Eigenvalues --- 0.04052 0.05148 0.05394 0.09444 0.09469 Eigenvalues --- 0.12765 0.12981 0.15519 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16103 0.21547 0.21973 Eigenvalues --- 0.22010 0.22190 0.27652 0.31469 0.31772 Eigenvalues --- 0.35013 0.35188 0.35507 0.35554 0.36357 Eigenvalues --- 0.36630 0.36653 0.36712 0.36796 0.37316 Eigenvalues --- 0.62850 0.68244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.04488067D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84218 0.21242 -0.05459 Iteration 1 RMS(Cart)= 0.00404199 RMS(Int)= 0.00000654 Iteration 2 RMS(Cart)= 0.00001096 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 2.92959 0.00000 -0.00007 -0.00004 -0.00011 2.92948 R2 2.08136 -0.00008 -0.00001 -0.00014 -0.00015 2.08122 R3 2.07336 -0.00003 0.00007 -0.00016 -0.00009 2.07327 R4 2.84221 0.00014 -0.00002 0.00026 0.00024 2.84245 R5 2.07915 -0.00005 0.00002 -0.00011 -0.00009 2.07906 R6 2.07309 -0.00007 0.00004 -0.00017 -0.00013 2.07296 R7 2.84316 0.00016 0.00000 0.00029 0.00029 2.84345 R8 2.52023 0.00025 -0.00004 0.00034 0.00029 2.52052 R9 2.06430 -0.00005 0.00006 -0.00020 -0.00014 2.06416 R10 2.05389 0.00001 0.00008 -0.00013 -0.00005 2.05384 R11 2.05661 -0.00001 0.00007 -0.00013 -0.00006 2.05655 R12 2.51989 0.00020 -0.00006 0.00030 0.00024 2.52013 R13 2.06053 0.00001 0.00011 -0.00011 0.00000 2.06053 R14 2.05405 0.00000 0.00008 -0.00015 -0.00007 2.05398 R15 2.05736 -0.00001 0.00007 -0.00012 -0.00006 2.05731 A1 1.88998 0.00003 -0.00005 -0.00003 -0.00008 1.88989 A2 1.90396 0.00008 0.00012 0.00044 0.00056 1.90452 A3 1.98087 -0.00013 -0.00050 0.00029 -0.00021 1.98066 A4 1.85924 -0.00001 0.00023 -0.00023 0.00000 1.85925 A5 1.91174 0.00000 -0.00010 -0.00031 -0.00041 1.91133 A6 1.91398 0.00003 0.00035 -0.00019 0.00016 1.91414 A7 1.88130 0.00003 0.00003 0.00032 0.00035 1.88165 A8 1.90985 0.00003 -0.00005 0.00002 -0.00003 1.90981 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 1.90259 0.00004 0.00017 0.00024 0.00040 1.90299 A12 1.91928 -0.00002 0.00008 -0.00065 -0.00057 1.91871 A13 2.19012 0.00000 -0.00007 0.00009 0.00002 2.19015 A14 2.01775 -0.00007 -0.00006 -0.00014 -0.00020 2.01755 A15 2.07529 0.00007 0.00013 0.00005 0.00018 2.07547 A16 2.12698 -0.00001 0.00003 -0.00011 -0.00008 2.12690 A17 2.12207 0.00004 -0.00002 0.00023 0.00021 2.12227 A18 2.03412 -0.00004 -0.00001 -0.00012 -0.00013 2.03400 A19 2.18021 0.00003 -0.00014 0.00034 0.00020 2.18041 A20 2.02249 -0.00008 0.00001 -0.00028 -0.00027 2.02222 A21 2.08040 0.00004 0.00013 -0.00005 0.00008 2.08048 A22 2.12680 -0.00002 0.00001 -0.00015 -0.00014 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 -1.14472 -0.00002 0.00229 0.00240 0.00469 -1.14004 D2 3.11508 -0.00004 0.00203 0.00258 0.00461 3.11969 D3 0.96417 0.00001 0.00226 0.00315 0.00541 0.96958 D4 0.87212 0.00003 0.00260 0.00235 0.00494 0.87706 D5 -1.15127 0.00000 0.00234 0.00253 0.00486 -1.14641 D6 2.98101 0.00006 0.00256 0.00310 0.00566 2.98667 D7 3.01181 0.00004 0.00279 0.00262 0.00541 3.01723 D8 0.98843 0.00001 0.00253 0.00281 0.00534 0.99376 D9 -1.16248 0.00007 0.00276 0.00338 0.00613 -1.15635 D10 -2.12279 -0.00005 0.00043 -0.00401 -0.00358 -2.12637 D11 1.00439 -0.00004 0.00038 -0.00354 -0.00316 1.00123 D12 2.04591 -0.00001 0.00091 -0.00394 -0.00303 2.04289 D13 -1.11010 0.00000 0.00086 -0.00347 -0.00261 -1.11270 D14 0.01136 -0.00001 0.00049 -0.00337 -0.00288 0.00848 D15 3.13854 -0.00001 0.00044 -0.00290 -0.00246 3.13608 D16 2.07712 0.00000 -0.00113 0.00390 0.00277 2.07990 D17 -1.05818 0.00000 -0.00110 0.00344 0.00235 -1.05584 D18 -2.10920 0.00003 -0.00125 0.00471 0.00347 -2.10573 D19 1.03868 0.00002 -0.00121 0.00425 0.00304 1.04172 D20 -0.06860 0.00003 -0.00082 0.00410 0.00328 -0.06532 D21 3.07928 0.00002 -0.00079 0.00364 0.00285 3.08213 D22 3.14000 -0.00002 -0.00009 -0.00050 -0.00059 3.13941 D23 0.00418 -0.00001 0.00019 -0.00077 -0.00058 0.00359 D24 -0.00807 -0.00001 -0.00012 -0.00003 -0.00015 -0.00822 D25 3.13930 -0.00001 0.00015 -0.00030 -0.00014 3.13915 D26 3.13753 0.00000 -0.00007 0.00034 0.00027 3.13780 D27 -0.00812 0.00000 -0.00025 0.00059 0.00034 -0.00778 D28 0.01080 -0.00001 -0.00002 -0.00015 -0.00017 0.01063 D29 -3.13486 0.00000 -0.00020 0.00011 -0.00009 -3.13495 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.012010 0.001800 NO RMS Displacement 0.004041 0.001200 NO Predicted change in Energy=-1.119202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709427 0.946819 0.243941 2 6 0 0.667539 0.902147 -0.466784 3 1 0 -0.561760 1.349533 1.258312 4 1 0 -1.362086 1.655320 -0.281183 5 1 0 1.015125 1.938391 -0.592495 6 1 0 0.545369 0.482188 -1.472783 7 6 0 1.708707 0.123862 0.291062 8 6 0 2.337731 -0.964883 -0.153908 9 1 0 1.946530 0.500712 1.288336 10 1 0 3.083818 -1.481227 0.444404 11 1 0 2.132972 -1.379008 -1.139263 12 6 0 -1.383657 -0.395049 0.329387 13 6 0 -2.587993 -0.677542 -0.168852 14 1 0 -0.817564 -1.180784 0.830487 15 1 0 -3.026988 -1.668004 -0.081317 16 1 0 -3.185670 0.073762 -0.682224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550213 0.000000 3 H 1.101332 2.165014 0.000000 4 H 1.097129 2.172808 1.761838 0.000000 5 H 2.157990 1.100192 2.501760 2.414162 0.000000 6 H 2.176588 1.096961 3.071954 2.536639 1.765249 7 C 2.554771 1.504689 2.755515 3.478879 2.134068 8 C 3.619124 2.524526 3.969626 4.535450 3.220348 9 H 2.888578 2.208487 2.648191 3.839720 2.544005 10 H 4.508248 3.514134 4.686777 5.489122 4.128976 11 H 3.924533 2.793455 4.522707 4.707322 3.543117 12 C 1.504159 2.554213 2.140556 2.139456 3.471161 13 C 2.517530 3.630794 3.201788 2.637747 4.472699 14 H 2.209620 2.868282 2.578947 3.094478 3.887528 15 H 3.509156 4.517055 4.120374 3.722409 5.441146 16 H 2.784203 3.947132 3.504023 2.446961 4.596909 6 7 8 9 10 6 H 0.000000 7 C 2.143106 0.000000 8 C 2.654431 1.333804 0.000000 9 H 3.096348 1.092306 2.093102 0.000000 10 H 3.738225 2.119140 1.086846 2.435925 0.000000 11 H 2.468962 2.117651 1.088279 3.075930 1.850015 12 C 2.781816 3.135834 3.795657 3.579401 4.599059 13 C 3.586526 4.394929 4.934121 4.906483 5.761200 14 H 3.150891 2.893981 3.312330 3.267609 3.931934 15 H 4.395593 5.077033 5.411087 5.595995 6.136222 16 H 3.835681 4.990463 5.644985 5.514061 6.556962 11 12 13 14 15 11 H 0.000000 12 C 3.935961 0.000000 13 C 4.870448 1.333593 0.000000 14 H 3.553149 1.090386 2.094362 0.000000 15 H 5.275222 2.118875 1.086919 2.439329 0.000000 16 H 5.532394 2.119055 1.088681 3.077354 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 0.713525 0.945384 -0.243206 2 6 0 -0.667378 0.908462 0.460286 3 1 0 0.572782 1.344839 -1.259847 4 1 0 1.365994 1.653430 0.282767 5 1 0 -1.011780 1.946447 0.580271 6 1 0 -0.552152 0.491824 1.468483 7 6 0 -1.707363 0.131197 -0.300227 8 6 0 -2.342798 -0.953542 0.145416 9 1 0 -1.938447 0.505186 -1.300159 10 1 0 -3.087587 -1.469364 -0.454961 11 1 0 -2.144852 -1.364729 1.133390 12 6 0 1.383213 -0.399276 -0.320037 13 6 0 2.583809 -0.684350 0.185702 14 1 0 0.816893 -1.184785 -0.821234 15 1 0 3.019584 -1.676748 0.104213 16 1 0 3.181519 0.066658 0.699470 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0909094 1.8591211 1.6120164 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 215.7047088837 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\sl4911\Year 3\Phy Comp\Part 1\gauche\Gauche 3 B3YLP\gauche_3_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000452 0.000172 0.000117 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) = -234.611328844 A.U. after 8 cycles NFock= 8 Conv=0.68D-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 0.000054376 0.000151885 0.000065402 2 6 -0.000067586 0.000065784 -0.000108266 3 1 -0.000015178 -0.000022875 -0.000011666 4 1 0.000008808 -0.000022105 -0.000013126 5 1 0.000015055 -0.000028652 0.000010280 6 1 -0.000004522 -0.000018013 0.000016708 7 6 0.000062918 -0.000037841 0.000116223 8 6 -0.000007759 0.000019088 -0.000051330 9 1 -0.000032500 0.000009141 0.000005068 10 1 0.000019982 -0.000013444 0.000009644 11 1 0.000003510 -0.000018222 -0.000001448 12 6 -0.000026691 -0.000121188 -0.000014161 13 6 -0.000014902 0.000048023 0.000004862 14 1 0.000032089 0.000012430 -0.000012368 15 1 -0.000013020 -0.000018607 0.000000467 16 1 -0.000014580 -0.000005404 -0.000016291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151885 RMS 0.000045410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092024 RMS 0.000022327 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= -1.32D-06 DEPred=-1.12D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.6665D-01 5.6706D-02 Trust test= 1.18D+00 RLast= 1.89D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00302 0.00412 0.00650 0.01691 0.01705 Eigenvalues --- 0.03120 0.03195 0.03197 0.03208 0.03968 Eigenvalues --- 0.04371 0.05094 0.05399 0.09411 0.09469 Eigenvalues --- 0.12878 0.13001 0.15143 0.15935 0.16000 Eigenvalues --- 0.16000 0.16007 0.16011 0.21368 0.21932 Eigenvalues --- 0.21972 0.22172 0.27469 0.30952 0.31490 Eigenvalues --- 0.34949 0.35192 0.35484 0.35563 0.36355 Eigenvalues --- 0.36641 0.36666 0.36718 0.36796 0.37545 Eigenvalues --- 0.62865 0.67644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.71415166D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34852 -0.28846 -0.09721 0.03715 Iteration 1 RMS(Cart)= 0.00256623 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000357 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 2.92948 0.00000 0.00011 -0.00029 -0.00019 2.92929 R2 2.08122 -0.00002 -0.00008 0.00001 -0.00007 2.08114 R3 2.07327 -0.00001 -0.00008 0.00002 -0.00006 2.07322 R4 2.84245 0.00009 0.00019 0.00013 0.00032 2.84277 R5 2.07906 -0.00002 -0.00007 -0.00002 -0.00009 2.07897 R6 2.07296 -0.00001 -0.00009 0.00006 -0.00003 2.07293 R7 2.84345 0.00009 0.00020 0.00011 0.00031 2.84376 R8 2.52052 0.00003 0.00016 -0.00008 0.00008 2.52060 R9 2.06416 0.00000 -0.00008 0.00005 -0.00003 2.06412 R10 2.05384 0.00002 -0.00004 0.00008 0.00004 2.05388 R11 2.05655 0.00001 -0.00004 0.00005 0.00000 2.05655 R12 2.52013 0.00003 0.00014 -0.00008 0.00007 2.52019 R13 2.06053 0.00000 -0.00006 0.00007 0.00001 2.06054 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 1.88989 0.00002 0.00001 0.00013 0.00013 1.89002 A2 1.90452 0.00001 0.00017 -0.00001 0.00016 1.90469 A3 1.98066 -0.00004 0.00006 -0.00031 -0.00024 1.98042 A4 1.85925 0.00000 -0.00002 0.00018 0.00016 1.85941 A5 1.91133 0.00000 -0.00007 -0.00010 -0.00017 1.91116 A6 1.91414 0.00000 -0.00015 0.00013 -0.00001 1.91413 A7 1.88165 0.00002 0.00015 -0.00001 0.00014 1.88179 A8 1.90981 0.00001 -0.00001 0.00017 0.00015 1.90996 A9 1.98080 -0.00003 0.00010 -0.00027 -0.00018 1.98063 A10 1.86605 0.00000 -0.00005 0.00018 0.00012 1.86618 A11 1.90299 -0.00001 0.00005 -0.00020 -0.00016 1.90283 A12 1.91871 0.00001 -0.00023 0.00016 -0.00007 1.91864 A13 2.19015 -0.00002 0.00004 -0.00018 -0.00015 2.19000 A14 2.01755 -0.00002 -0.00013 0.00003 -0.00010 2.01746 A15 2.07547 0.00004 0.00009 0.00015 0.00025 2.07572 A16 2.12690 0.00000 -0.00002 -0.00004 -0.00006 2.12684 A17 2.12227 0.00002 0.00011 0.00004 0.00015 2.12242 A18 2.03400 -0.00001 -0.00008 0.00000 -0.00009 2.03391 A19 2.18041 0.00000 0.00012 -0.00005 0.00007 2.18047 A20 2.02222 -0.00003 -0.00017 -0.00007 -0.00024 2.02198 A21 2.08048 0.00003 0.00005 0.00012 0.00018 2.08065 A22 2.12667 -0.00001 -0.00004 -0.00009 -0.00012 2.12654 A23 2.12442 0.00002 0.00011 0.00009 0.00020 2.12462 A24 2.03209 -0.00001 -0.00007 0.00000 -0.00007 2.03202 D1 -1.14004 0.00000 0.00035 -0.00088 -0.00052 -1.14056 D2 3.11969 -0.00002 0.00034 -0.00117 -0.00083 3.11886 D3 0.96958 -0.00002 0.00058 -0.00131 -0.00073 0.96885 D4 0.87706 0.00002 0.00042 -0.00060 -0.00017 0.87688 D5 -1.14641 0.00000 0.00041 -0.00089 -0.00048 -1.14689 D6 2.98667 0.00000 0.00065 -0.00103 -0.00038 2.98629 D7 3.01723 0.00001 0.00040 -0.00064 -0.00024 3.01699 D8 0.99376 -0.00001 0.00039 -0.00094 -0.00055 0.99322 D9 -1.15635 -0.00001 0.00063 -0.00108 -0.00045 -1.15679 D10 -2.12637 -0.00001 -0.00128 -0.00232 -0.00360 -2.12997 D11 1.00123 -0.00001 -0.00115 -0.00202 -0.00317 0.99806 D12 2.04289 -0.00001 -0.00128 -0.00221 -0.00348 2.03940 D13 -1.11270 -0.00001 -0.00114 -0.00191 -0.00305 -1.11575 D14 0.00848 -0.00002 -0.00112 -0.00245 -0.00357 0.00491 D15 3.13608 -0.00002 -0.00099 -0.00215 -0.00314 3.13294 D16 2.07990 0.00001 0.00124 0.00226 0.00350 2.08340 D17 -1.05584 0.00001 0.00109 0.00192 0.00301 -1.05283 D18 -2.10573 0.00001 0.00152 0.00193 0.00346 -2.10227 D19 1.04172 0.00001 0.00138 0.00159 0.00297 1.04469 D20 -0.06532 0.00002 0.00136 0.00212 0.00348 -0.06185 D21 3.08213 0.00001 0.00122 0.00178 0.00299 3.08512 D22 3.13941 -0.00001 -0.00009 -0.00049 -0.00059 3.13882 D23 0.00359 -0.00001 -0.00023 -0.00043 -0.00067 0.00293 D24 -0.00822 0.00000 0.00005 -0.00014 -0.00009 -0.00831 D25 3.13915 0.00000 -0.00009 -0.00008 -0.00017 3.13898 D26 3.13780 0.00001 0.00004 0.00043 0.00048 3.13827 D27 -0.00778 0.00001 0.00018 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 0.00005 0.00009 -3.13486 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008938 0.001800 NO RMS Displacement 0.002566 0.001200 NO Predicted change in Energy=-2.962456D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709470 0.946645 0.242868 2 6 0 0.667719 0.901284 -0.467167 3 1 0 -0.562206 1.349163 1.257333 4 1 0 -1.361725 1.655229 -0.282582 5 1 0 1.015799 1.937278 -0.593176 6 1 0 0.546093 0.480716 -1.472961 7 6 0 1.708319 0.123068 0.291857 8 6 0 2.339927 -0.963969 -0.153746 9 1 0 1.943458 0.498808 1.290166 10 1 0 3.085744 -1.480063 0.445158 11 1 0 2.137702 -1.376970 -1.140096 12 6 0 -1.384091 -0.395232 0.328058 13 6 0 -2.589913 -0.676552 -0.167339 14 1 0 -0.816937 -1.181704 0.826810 15 1 0 -3.029097 -1.666939 -0.079673 16 1 0 -3.188674 0.075475 -0.678389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550115 0.000000 3 H 1.101293 2.164997 0.000000 4 H 1.097099 2.172820 1.761887 0.000000 5 H 2.157980 1.100146 2.502071 2.414258 0.000000 6 H 2.176602 1.096946 3.071975 2.536977 1.765282 7 C 2.554679 1.504855 2.755129 3.478889 2.134063 8 C 3.620300 2.524616 3.970403 4.536411 3.219262 9 H 2.887112 2.208556 2.646230 3.838630 2.544941 10 H 4.509267 3.514257 4.687397 5.489959 4.128078 11 H 3.926598 2.793587 4.524265 4.709093 3.541473 12 C 1.504329 2.554068 2.140552 2.139573 3.471131 13 C 2.517758 3.632029 3.200752 2.637978 4.473769 14 H 2.209617 2.866604 2.579831 3.094468 3.886300 15 H 3.509348 4.518005 4.119467 3.722647 5.441990 16 H 2.784620 3.949474 3.502519 2.447453 4.599040 6 7 8 9 10 6 H 0.000000 7 C 2.143190 0.000000 8 C 2.654295 1.333844 0.000000 9 H 3.096421 1.092288 2.093272 0.000000 10 H 3.738136 2.119158 1.086868 2.436142 0.000000 11 H 2.468809 2.117775 1.088279 3.076109 1.849984 12 C 2.781468 3.135753 3.797882 3.577366 4.601087 13 C 3.588656 4.396027 4.938230 4.904819 5.764883 14 H 3.148085 2.892321 3.312806 3.264752 3.932633 15 H 4.397233 5.077920 5.415355 5.594035 6.140168 16 H 3.839798 4.992412 5.649878 5.513003 6.561279 11 12 13 14 15 11 H 0.000000 12 C 3.939837 0.000000 13 C 4.877211 1.333629 0.000000 14 H 3.554820 1.090392 2.094506 0.000000 15 H 5.282461 2.118850 1.086938 2.439429 0.000000 16 H 5.540131 2.119203 1.088683 3.077541 1.849305 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713768 0.944871 -0.242813 2 6 0 -0.667451 0.908126 0.459854 3 1 0 0.573643 1.343374 -1.259871 4 1 0 1.365933 1.653258 0.283015 5 1 0 -1.012121 1.946037 0.579289 6 1 0 -0.552989 0.491635 1.468182 7 6 0 -1.706951 0.130576 -0.301358 8 6 0 -2.345274 -0.951948 0.145659 9 1 0 -1.935142 0.502720 -1.302622 10 1 0 -3.089838 -1.467813 -0.454999 11 1 0 -2.150078 -1.361277 1.134952 12 6 0 1.383540 -0.400015 -0.318263 13 6 0 2.585515 -0.683823 0.185002 14 1 0 0.816020 -1.186501 -0.816575 15 1 0 3.021257 -1.676311 0.104203 16 1 0 3.184438 0.068151 0.695940 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1006790 1.8572154 1.6108919 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 215.6874677859 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\sl4911\Year 3\Phy Comp\Part 1\gauche\Gauche 3 B3YLP\gauche_3_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000301 0.000068 0.000098 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 0.000008654 0.000022333 0.000017480 2 6 -0.000014516 -0.000000031 -0.000019779 3 1 -0.000005008 0.000000429 0.000004796 4 1 -0.000004759 -0.000004330 -0.000003650 5 1 0.000018721 0.000003035 0.000001129 6 1 0.000000439 -0.000004130 0.000003087 7 6 0.000033065 -0.000032660 -0.000004874 8 6 -0.000013267 0.000036568 0.000011907 9 1 -0.000010310 0.000006036 0.000009584 10 1 0.000006769 -0.000011471 0.000005956 11 1 -0.000002329 -0.000001980 -0.000002905 12 6 -0.000049178 -0.000028500 -0.000018808 13 6 0.000031550 0.000019215 0.000018383 14 1 0.000011039 0.000003444 -0.000007300 15 1 -0.000008591 -0.000011092 -0.000007020 16 1 -0.000002280 0.000003135 -0.000007985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049178 RMS 0.000015861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026944 RMS 0.000008223 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= -4.40D-07 DEPred=-2.96D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.16D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00261 0.00350 0.00649 0.01701 0.01711 Eigenvalues --- 0.03131 0.03195 0.03197 0.03210 0.03972 Eigenvalues --- 0.04365 0.05017 0.05401 0.09361 0.09471 Eigenvalues --- 0.12788 0.13014 0.14786 0.15992 0.16000 Eigenvalues --- 0.16003 0.16006 0.16132 0.21358 0.21955 Eigenvalues --- 0.21976 0.22174 0.27865 0.30546 0.31480 Eigenvalues --- 0.35089 0.35222 0.35504 0.35582 0.36380 Eigenvalues --- 0.36641 0.36668 0.36722 0.36798 0.38136 Eigenvalues --- 0.62863 0.69479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.27428911D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35947 -0.40149 0.05145 -0.01466 0.00523 Iteration 1 RMS(Cart)= 0.00114683 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 2.92929 0.00002 -0.00004 0.00007 0.00003 2.92932 R2 2.08114 0.00000 -0.00002 0.00003 0.00000 2.08115 R3 2.07322 0.00000 -0.00002 0.00002 0.00000 2.07321 R4 2.84277 0.00002 0.00012 -0.00001 0.00011 2.84288 R5 2.07897 0.00001 -0.00003 0.00005 0.00002 2.07900 R6 2.07293 0.00000 -0.00001 0.00000 -0.00001 2.07292 R7 2.84376 0.00002 0.00011 -0.00002 0.00009 2.84385 R8 2.52060 -0.00003 0.00002 -0.00006 -0.00004 2.52056 R9 2.06412 0.00001 -0.00001 0.00002 0.00001 2.06414 R10 2.05388 0.00001 0.00001 0.00002 0.00004 2.05392 R11 2.05655 0.00001 0.00000 0.00001 0.00001 2.05656 R12 2.52019 -0.00003 0.00002 -0.00007 -0.00004 2.52015 R13 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 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 1.89002 0.00000 0.00006 -0.00001 0.00005 1.89007 A2 1.90469 0.00001 0.00003 0.00009 0.00012 1.90481 A3 1.98042 -0.00001 -0.00006 -0.00002 -0.00008 1.98034 A4 1.85941 0.00000 0.00005 -0.00003 0.00003 1.85943 A5 1.91116 0.00000 -0.00003 0.00001 -0.00002 1.91113 A6 1.91413 -0.00001 -0.00004 -0.00004 -0.00008 1.91404 A7 1.88179 0.00001 0.00004 0.00011 0.00015 1.88195 A8 1.90996 0.00000 0.00006 0.00000 0.00005 1.91002 A9 1.98063 0.00000 -0.00004 0.00000 -0.00004 1.98058 A10 1.86618 0.00000 0.00004 -0.00002 0.00002 1.86620 A11 1.90283 -0.00001 -0.00009 -0.00007 -0.00016 1.90267 A12 1.91864 0.00000 -0.00001 -0.00002 -0.00002 1.91862 A13 2.19000 0.00000 -0.00005 0.00004 -0.00001 2.18999 A14 2.01746 -0.00001 -0.00003 -0.00006 -0.00009 2.01736 A15 2.07572 0.00001 0.00008 0.00002 0.00010 2.07582 A16 2.12684 0.00001 -0.00002 0.00007 0.00005 2.12689 A17 2.12242 -0.00001 0.00005 -0.00007 -0.00002 2.12240 A18 2.03391 0.00000 -0.00003 0.00000 -0.00003 2.03388 A19 2.18047 0.00000 0.00002 0.00000 0.00002 2.18050 A20 2.02198 -0.00001 -0.00008 -0.00003 -0.00012 2.02186 A21 2.08065 0.00001 0.00006 0.00003 0.00009 2.08075 A22 2.12654 0.00000 -0.00004 0.00005 0.00001 2.12656 A23 2.12462 0.00000 0.00006 -0.00004 0.00002 2.12464 A24 2.03202 0.00000 -0.00003 -0.00001 -0.00003 2.03199 D1 -1.14056 0.00000 -0.00057 0.00001 -0.00056 -1.14112 D2 3.11886 0.00000 -0.00067 -0.00003 -0.00070 3.11816 D3 0.96885 -0.00001 -0.00068 0.00000 -0.00068 0.96817 D4 0.87688 0.00001 -0.00046 0.00003 -0.00044 0.87645 D5 -1.14689 0.00000 -0.00056 -0.00001 -0.00058 -1.14747 D6 2.98629 0.00000 -0.00057 0.00001 -0.00056 2.98573 D7 3.01699 0.00000 -0.00053 0.00002 -0.00051 3.01647 D8 0.99322 -0.00001 -0.00063 -0.00002 -0.00065 0.99256 D9 -1.15679 -0.00001 -0.00064 0.00000 -0.00063 -1.15743 D10 -2.12997 0.00000 -0.00116 -0.00036 -0.00152 -2.13149 D11 0.99806 -0.00001 -0.00102 -0.00052 -0.00154 0.99652 D12 2.03940 0.00000 -0.00116 -0.00034 -0.00151 2.03789 D13 -1.11575 -0.00001 -0.00103 -0.00050 -0.00153 -1.11728 D14 0.00491 0.00000 -0.00118 -0.00029 -0.00148 0.00343 D15 3.13294 0.00000 -0.00105 -0.00045 -0.00150 3.13144 D16 2.08340 0.00000 0.00119 -0.00005 0.00114 2.08454 D17 -1.05283 0.00000 0.00103 0.00008 0.00111 -1.05171 D18 -2.10227 0.00001 0.00115 0.00004 0.00120 -2.10108 D19 1.04469 0.00001 0.00100 0.00017 0.00117 1.04586 D20 -0.06185 0.00000 0.00115 -0.00003 0.00112 -0.06073 D21 3.08512 0.00000 0.00099 0.00010 0.00109 3.08621 D22 3.13882 0.00000 -0.00017 0.00013 -0.00004 3.13878 D23 0.00293 0.00000 -0.00022 0.00006 -0.00016 0.00276 D24 -0.00831 0.00000 -0.00001 0.00000 -0.00001 -0.00832 D25 3.13898 0.00000 -0.00006 -0.00007 -0.00013 3.13885 D26 3.13827 0.00000 0.00016 -0.00019 -0.00004 3.13824 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 0.00013 -3.13473 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003891 0.001800 NO RMS Displacement 0.001147 0.001200 YES Predicted change in Energy=-4.495552D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709476 0.946414 0.242533 2 6 0 0.667779 0.900842 -0.467391 3 1 0 -0.562256 1.348685 1.257104 4 1 0 -1.361639 1.655152 -0.282823 5 1 0 1.016014 1.936753 -0.593755 6 1 0 0.546311 0.479851 -1.473022 7 6 0 1.708355 0.122952 0.292094 8 6 0 2.340919 -0.963515 -0.153479 9 1 0 1.942522 0.498556 1.290689 10 1 0 3.086679 -1.479412 0.445700 11 1 0 2.139502 -1.376333 -1.140077 12 6 0 -1.384356 -0.395419 0.327393 13 6 0 -2.590842 -0.676026 -0.166726 14 1 0 -0.816673 -1.182397 0.824750 15 1 0 -3.030150 -1.666411 -0.079403 16 1 0 -3.190045 0.076544 -0.676467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550129 0.000000 3 H 1.101295 2.165048 0.000000 4 H 1.097098 2.172921 1.761905 0.000000 5 H 2.158116 1.100158 2.502487 2.414376 0.000000 6 H 2.176652 1.096942 3.072032 2.537357 1.765303 7 C 2.554693 1.504902 2.754876 3.478941 2.133996 8 C 3.620714 2.524632 3.970445 4.536858 3.218815 9 H 2.886573 2.208540 2.645328 3.838116 2.545183 10 H 4.509624 3.514317 4.687349 5.490335 4.127749 11 H 3.927269 2.793564 4.524565 4.709859 3.540795 12 C 1.504387 2.554062 2.140586 2.139561 3.471212 13 C 2.517805 3.632564 3.200298 2.637956 4.474190 14 H 2.209594 2.865853 2.580317 3.094413 3.885872 15 H 3.509419 4.518407 4.119169 3.722646 5.442315 16 H 2.784683 3.950442 3.501759 2.447454 4.599800 6 7 8 9 10 6 H 0.000000 7 C 2.143212 0.000000 8 C 2.654264 1.333822 0.000000 9 H 3.096426 1.092293 2.093320 0.000000 10 H 3.738138 2.119184 1.086887 2.436280 0.000000 11 H 2.468710 2.117747 1.088285 3.076139 1.849989 12 C 2.781199 3.136051 3.798900 3.577044 4.602086 13 C 3.589455 4.396814 4.940151 4.904599 5.766692 14 H 3.146514 2.891959 3.312888 3.264331 3.932945 15 H 4.397691 5.078706 5.417373 5.593899 6.142174 16 H 3.841552 4.993455 5.652151 5.512808 6.563348 11 12 13 14 15 11 H 0.000000 12 C 3.941222 0.000000 13 C 4.879958 1.333605 0.000000 14 H 3.554873 1.090396 2.094544 0.000000 15 H 5.285307 2.118854 1.086959 2.439517 0.000000 16 H 5.543452 2.119198 1.088689 3.077578 1.849309 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713825 0.944522 -0.242761 2 6 0 -0.667475 0.907867 0.459784 3 1 0 0.573786 1.342480 -1.260046 4 1 0 1.365937 1.653178 0.282768 5 1 0 -1.012236 1.945755 0.579256 6 1 0 -0.553215 0.491248 1.468077 7 6 0 -1.706985 0.130479 -0.301674 8 6 0 -2.346339 -0.951295 0.145621 9 1 0 -1.934163 0.502195 -1.303334 10 1 0 -3.090868 -1.467097 -0.455170 11 1 0 -2.151994 -1.360151 1.135282 12 6 0 1.383767 -0.400386 -0.317464 13 6 0 2.586389 -0.683417 0.184628 14 1 0 0.815665 -1.187483 -0.814155 15 1 0 3.022190 -1.675955 0.104478 16 1 0 3.185805 0.069207 0.694041 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057726 1.8562638 1.6103303 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 215.6792774881 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\sl4911\Year 3\Phy Comp\Part 1\gauche\Gauche 3 B3YLP\gauche_3_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000109 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 0.000000705 -0.000005992 0.000001731 2 6 0.000000018 -0.000005282 0.000006134 3 1 -0.000000185 0.000003734 0.000002058 4 1 0.000001545 0.000002479 -0.000001366 5 1 0.000000378 0.000002822 0.000001942 6 1 0.000000468 0.000002092 -0.000001963 7 6 -0.000003055 -0.000007504 -0.000006166 8 6 -0.000001379 0.000003143 0.000012772 9 1 -0.000000201 0.000002514 0.000004728 10 1 -0.000000416 -0.000001344 0.000000361 11 1 0.000000489 0.000000642 -0.000001103 12 6 -0.000002886 0.000000207 -0.000010489 13 6 0.000007495 -0.000001388 0.000000113 14 1 0.000000280 -0.000000505 -0.000000888 15 1 -0.000002956 0.000001827 -0.000003880 16 1 -0.000000303 0.000002556 -0.000003985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012772 RMS 0.000003798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005586 RMS 0.000002104 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= -5.60D-08 DEPred=-4.50D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 4.99D-03 DXMaxT set to 3.37D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00256 0.00325 0.00644 0.01702 0.01719 Eigenvalues --- 0.03128 0.03195 0.03202 0.03237 0.03978 Eigenvalues --- 0.04291 0.05054 0.05396 0.09450 0.09541 Eigenvalues --- 0.12597 0.13024 0.14655 0.15996 0.16000 Eigenvalues --- 0.16005 0.16011 0.16090 0.21329 0.21971 Eigenvalues --- 0.21976 0.22209 0.28122 0.31087 0.31476 Eigenvalues --- 0.35065 0.35216 0.35512 0.35606 0.36390 Eigenvalues --- 0.36640 0.36664 0.36762 0.36797 0.37845 Eigenvalues --- 0.62862 0.68721 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: 0.97658 0.05911 -0.05888 0.02138 0.00181 Iteration 1 RMS(Cart)= 0.00013280 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 2.92932 -0.00001 0.00000 -0.00001 -0.00002 2.92930 R2 2.08115 0.00000 0.00000 0.00001 0.00001 2.08115 R3 2.07321 0.00000 0.00000 0.00000 0.00000 2.07322 R4 2.84288 0.00000 0.00001 -0.00001 0.00000 2.84288 R5 2.07900 0.00000 0.00000 0.00001 0.00001 2.07900 R6 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R7 2.84385 0.00000 0.00001 -0.00001 0.00000 2.84385 R8 2.52056 -0.00001 0.00000 -0.00001 -0.00001 2.52055 R9 2.06414 0.00000 0.00000 0.00001 0.00001 2.06414 R10 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R11 2.05656 0.00000 0.00000 0.00000 0.00001 2.05657 R12 2.52015 0.00000 0.00000 -0.00001 -0.00001 2.52014 R13 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 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 1.89007 0.00000 0.00001 -0.00001 0.00000 1.89007 A2 1.90481 0.00000 -0.00001 0.00000 0.00000 1.90480 A3 1.98034 0.00000 -0.00001 -0.00001 -0.00002 1.98032 A4 1.85943 0.00000 0.00001 -0.00002 -0.00001 1.85942 A5 1.91113 0.00000 0.00000 0.00003 0.00004 1.91117 A6 1.91404 0.00000 0.00000 0.00001 0.00000 1.91405 A7 1.88195 0.00000 0.00000 0.00000 -0.00001 1.88194 A8 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 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 1.90267 0.00000 -0.00001 0.00001 0.00000 1.90267 A12 1.91862 0.00000 0.00001 0.00002 0.00003 1.91865 A13 2.18999 0.00000 -0.00001 0.00002 0.00002 2.19001 A14 2.01736 0.00000 0.00000 -0.00002 -0.00002 2.01734 A15 2.07582 0.00000 0.00001 0.00000 0.00001 2.07583 A16 2.12689 0.00000 0.00000 0.00002 0.00002 2.12692 A17 2.12240 0.00000 0.00000 -0.00002 -0.00002 2.12238 A18 2.03388 0.00000 0.00000 0.00000 -0.00001 2.03387 A19 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A20 2.02186 0.00000 0.00000 -0.00001 -0.00001 2.02185 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 -1.14112 0.00000 -0.00010 0.00000 -0.00010 -1.14122 D2 3.11816 0.00000 -0.00012 0.00003 -0.00009 3.11807 D3 0.96817 0.00000 -0.00013 0.00001 -0.00011 0.96805 D4 0.87645 0.00000 -0.00009 -0.00002 -0.00011 0.87633 D5 -1.14747 0.00000 -0.00010 0.00000 -0.00010 -1.14757 D6 2.98573 0.00000 -0.00012 -0.00001 -0.00013 2.98560 D7 3.01647 0.00000 -0.00011 -0.00002 -0.00013 3.01635 D8 0.99256 0.00000 -0.00012 0.00000 -0.00012 0.99245 D9 -1.15743 0.00000 -0.00013 -0.00001 -0.00014 -1.15757 D10 -2.13149 0.00000 0.00000 -0.00016 -0.00016 -2.13164 D11 0.99652 0.00000 0.00000 -0.00010 -0.00010 0.99643 D12 2.03789 0.00000 0.00000 -0.00016 -0.00016 2.03773 D13 -1.11728 0.00000 0.00000 -0.00010 -0.00010 -1.11739 D14 0.00343 0.00000 -0.00002 -0.00016 -0.00017 0.00325 D15 3.13144 0.00000 -0.00001 -0.00010 -0.00011 3.13132 D16 2.08454 0.00000 0.00001 -0.00005 -0.00004 2.08450 D17 -1.05171 0.00000 0.00001 -0.00009 -0.00008 -1.05179 D18 -2.10108 0.00000 -0.00001 -0.00005 -0.00005 -2.10113 D19 1.04586 0.00000 -0.00001 -0.00009 -0.00010 1.04576 D20 -0.06073 0.00000 0.00001 -0.00005 -0.00005 -0.06077 D21 3.08621 0.00000 0.00000 -0.00009 -0.00009 3.08612 D22 3.13878 0.00000 0.00000 -0.00004 -0.00005 3.13873 D23 0.00276 0.00000 0.00000 0.00001 0.00000 0.00277 D24 -0.00832 0.00000 0.00000 -0.00001 -0.00001 -0.00832 D25 3.13885 0.00000 0.00000 0.00004 0.00005 3.13890 D26 3.13824 0.00000 0.00001 0.00006 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 -3.13473 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 0.000536 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.483947D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5501 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1013 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5044 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1002 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0969 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5049 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3338 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0923 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0869 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0883 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3336 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0904 -DE/DX = 0.0 ! ! R14 R(13,15) 1.087 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.2932 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1374 -DE/DX = 0.0 ! ! A3 A(2,1,12) 113.465 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.5377 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.4999 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.6667 -DE/DX = 0.0 ! ! A7 A(1,2,5) 107.8275 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.436 -DE/DX = 0.0 ! ! A9 A(1,2,7) 113.479 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.9253 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.0151 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.9287 -DE/DX = 0.0 ! ! A13 A(2,7,8) 125.4772 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.5864 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9358 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.862 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6045 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.5327 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.9334 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.8442 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.218 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8428 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7327 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4242 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -65.3812 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 178.6572 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 55.4718 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 50.2167 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -65.7449 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 171.0697 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) 172.8312 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 56.8696 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) -66.3157 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -122.1251 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 57.0965 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 116.7627 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -64.0157 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 0.1965 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 179.418 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) 119.4352 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) -60.2588 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) -120.3828 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) 59.9232 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) -3.4793 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) 176.8267 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) 179.839 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) 0.1583 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.4764 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.8428 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) 179.8077 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) -0.4093 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.6104 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.6065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709476 0.946414 0.242533 2 6 0 0.667779 0.900842 -0.467391 3 1 0 -0.562256 1.348685 1.257104 4 1 0 -1.361639 1.655152 -0.282823 5 1 0 1.016014 1.936753 -0.593755 6 1 0 0.546311 0.479851 -1.473022 7 6 0 1.708355 0.122952 0.292094 8 6 0 2.340919 -0.963515 -0.153479 9 1 0 1.942522 0.498556 1.290689 10 1 0 3.086679 -1.479412 0.445700 11 1 0 2.139502 -1.376333 -1.140077 12 6 0 -1.384356 -0.395419 0.327393 13 6 0 -2.590842 -0.676026 -0.166726 14 1 0 -0.816673 -1.182397 0.824750 15 1 0 -3.030150 -1.666411 -0.079403 16 1 0 -3.190045 0.076544 -0.676467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550129 0.000000 3 H 1.101295 2.165048 0.000000 4 H 1.097098 2.172921 1.761905 0.000000 5 H 2.158116 1.100158 2.502487 2.414376 0.000000 6 H 2.176652 1.096942 3.072032 2.537357 1.765303 7 C 2.554693 1.504902 2.754876 3.478941 2.133996 8 C 3.620714 2.524632 3.970445 4.536858 3.218815 9 H 2.886573 2.208540 2.645328 3.838116 2.545183 10 H 4.509624 3.514317 4.687349 5.490335 4.127749 11 H 3.927269 2.793564 4.524565 4.709859 3.540795 12 C 1.504387 2.554062 2.140586 2.139561 3.471212 13 C 2.517805 3.632564 3.200298 2.637956 4.474190 14 H 2.209594 2.865853 2.580317 3.094413 3.885872 15 H 3.509419 4.518407 4.119169 3.722646 5.442315 16 H 2.784683 3.950442 3.501759 2.447454 4.599800 6 7 8 9 10 6 H 0.000000 7 C 2.143212 0.000000 8 C 2.654264 1.333822 0.000000 9 H 3.096426 1.092293 2.093320 0.000000 10 H 3.738138 2.119184 1.086887 2.436280 0.000000 11 H 2.468710 2.117747 1.088285 3.076139 1.849989 12 C 2.781199 3.136051 3.798900 3.577044 4.602086 13 C 3.589455 4.396814 4.940151 4.904599 5.766692 14 H 3.146514 2.891959 3.312888 3.264331 3.932945 15 H 4.397691 5.078706 5.417373 5.593899 6.142174 16 H 3.841552 4.993455 5.652151 5.512808 6.563348 11 12 13 14 15 11 H 0.000000 12 C 3.941222 0.000000 13 C 4.879958 1.333605 0.000000 14 H 3.554873 1.090396 2.094544 0.000000 15 H 5.285307 2.118854 1.086959 2.439517 0.000000 16 H 5.543452 2.119198 1.088689 3.077578 1.849309 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713825 0.944522 -0.242761 2 6 0 -0.667475 0.907867 0.459784 3 1 0 0.573786 1.342480 -1.260046 4 1 0 1.365937 1.653178 0.282768 5 1 0 -1.012236 1.945755 0.579256 6 1 0 -0.553215 0.491248 1.468077 7 6 0 -1.706985 0.130479 -0.301674 8 6 0 -2.346339 -0.951295 0.145621 9 1 0 -1.934163 0.502195 -1.303334 10 1 0 -3.090868 -1.467097 -0.455170 11 1 0 -2.151994 -1.360151 1.135282 12 6 0 1.383767 -0.400386 -0.317464 13 6 0 2.586389 -0.683417 0.184628 14 1 0 0.815665 -1.187483 -0.814155 15 1 0 3.022190 -1.675955 0.104478 16 1 0 3.185805 0.069207 0.694041 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057726 1.8562638 1.6103303 ********************************************************************** 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 5.066794 0.344350 0.365010 0.363186 -0.037634 -0.036372 2 C 0.344350 5.052026 -0.045820 -0.029086 0.359605 0.365763 3 H 0.365010 -0.045820 0.606817 -0.034637 -0.002237 0.005776 4 H 0.363186 -0.029086 -0.034637 0.596557 -0.003733 -0.002256 5 H -0.037634 0.359605 -0.002237 -0.003733 0.604318 -0.033752 6 H -0.036372 0.365763 0.005776 -0.002256 -0.033752 0.589717 7 C -0.046794 0.402617 -0.005499 0.004308 -0.034318 -0.039244 8 C -0.001487 -0.035079 0.000216 -0.000091 0.000964 -0.006400 9 H -0.001344 -0.058211 0.004442 -0.000071 -0.002071 0.005396 10 H -0.000124 0.005031 0.000004 0.000003 -0.000211 0.000060 11 H 0.000224 -0.012320 0.000022 -0.000008 0.000149 0.006851 12 C 0.395991 -0.046181 -0.036259 -0.039719 0.005399 -0.002275 13 C -0.034875 -0.000981 0.000224 -0.006152 -0.000035 0.001506 14 H -0.058080 -0.003506 -0.001114 0.005396 0.000061 0.000036 15 H 0.005046 -0.000119 -0.000217 0.000048 0.000003 -0.000046 16 H -0.012368 0.000134 0.000193 0.007215 -0.000015 0.000049 7 8 9 10 11 12 1 C -0.046794 -0.001487 -0.001344 -0.000124 0.000224 0.395991 2 C 0.402617 -0.035079 -0.058211 0.005031 -0.012320 -0.046181 3 H -0.005499 0.000216 0.004442 0.000004 0.000022 -0.036259 4 H 0.004308 -0.000091 -0.000071 0.000003 -0.000008 -0.039719 5 H -0.034318 0.000964 -0.002071 -0.000211 0.000149 0.005399 6 H -0.039244 -0.006400 0.005396 0.000060 0.006851 -0.002275 7 C 4.767296 0.684269 0.366366 -0.024837 -0.034785 -0.003544 8 C 0.684269 5.007558 -0.047392 0.364646 0.369255 0.000576 9 H 0.366366 -0.047392 0.612346 -0.008274 0.006123 -0.000439 10 H -0.024837 0.364646 -0.008274 0.568992 -0.043572 -0.000029 11 H -0.034785 0.369255 0.006123 -0.043572 0.570651 0.000022 12 C -0.003544 0.000576 -0.000439 -0.000029 0.000022 4.771146 13 C 0.000197 0.000122 -0.000007 0.000001 -0.000009 0.685401 14 H 0.008092 0.002269 0.000132 0.000036 0.000054 0.366789 15 H 0.000002 0.000002 0.000000 0.000000 0.000000 -0.026045 16 H 0.000009 -0.000001 0.000000 0.000000 0.000000 -0.034917 13 14 15 16 1 C -0.034875 -0.058080 0.005046 -0.012368 2 C -0.000981 -0.003506 -0.000119 0.000134 3 H 0.000224 -0.001114 -0.000217 0.000193 4 H -0.006152 0.005396 0.000048 0.007215 5 H -0.000035 0.000061 0.000003 -0.000015 6 H 0.001506 0.000036 -0.000046 0.000049 7 C 0.000197 0.008092 0.000002 0.000009 8 C 0.000122 0.002269 0.000002 -0.000001 9 H -0.000007 0.000132 0.000000 0.000000 10 H 0.000001 0.000036 0.000000 0.000000 11 H -0.000009 0.000054 0.000000 0.000000 12 C 0.685401 0.366789 -0.026045 -0.034917 13 C 5.009171 -0.045464 0.366551 0.367732 14 H -0.045464 0.593643 -0.007781 0.005910 15 H 0.366551 -0.007781 0.569431 -0.044167 16 H 0.367732 0.005910 -0.044167 0.577877 Mulliken charges: 1 1 C -0.311522 2 C -0.298223 3 H 0.143079 4 H 0.139041 5 H 0.143505 6 H 0.145189 7 C -0.044135 8 C -0.339426 9 H 0.123005 10 H 0.138275 11 H 0.137343 12 C -0.035918 13 C -0.343382 14 H 0.133529 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 -0.029403 2 C -0.009529 7 C 0.078871 8 C -0.063808 12 C 0.097611 13 C -0.073742 Electronic spatial extent (au): = 790.1884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1513 Y= 0.3577 Z= -0.0770 Tot= 0.3959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1585 YY= -36.8591 ZZ= -38.0933 XY= 0.6751 XZ= 1.6055 YZ= -0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1215 YY= 1.1779 ZZ= -0.0564 XY= 0.6751 XZ= 1.6055 YZ= -0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9400 YYY= 0.1236 ZZZ= -0.1782 XYY= 0.4411 XXY= -4.3093 XXZ= 0.8177 XZZ= -3.4670 YZZ= 0.6888 YYZ= -0.0976 XYZ= 1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0826 YYYY= -212.0988 ZZZZ= -92.1655 XXXY= 9.6280 XXXZ= 24.4500 YYYX= -3.9226 YYYZ= 1.4200 ZZZX= 1.1601 ZZZY= -2.1085 XXYY= -153.7126 XXZZ= -148.1178 YYZZ= -51.0896 XXYZ= 1.7947 YYXZ= -0.5420 ZZXY= 3.0970 N-N= 2.156792774881D+02 E-N=-9.733602953313D+02 KE= 2.322205849179D+02 1|1| IMPERIAL COLLEGE-CHWS-144|FOpt|RB3LYP|6-31G(d)|C6H10|SL4911|28-No v-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Gauche_3_B3YLP||0,1| C,-0.709476384,0.9464142995,0.2425326314|C,0.6677789805,0.9008422764,- 0.4673911061|H,-0.5622557655,1.3486848468,1.2571038541|H,-1.361638867, 1.6551521627,-0.2828225799|H,1.0160140329,1.9367530778,-0.5937553468|H ,0.5463113171,0.4798511573,-1.4730221127|C,1.7083552695,0.1229516412,0 .2920937942|C,2.3409190741,-0.9635148154,-0.1534786509|H,1.9425223346, 0.4985558414,1.2906888568|H,3.0866792858,-1.4794124872,0.4456999323|H, 2.1395018947,-1.3763325635,-1.1400767913|C,-1.3843557484,-0.3954186568 ,0.3273930617|C,-2.5908416002,-0.676026302,-0.1667260843|H,-0.81667251 9,-1.1823972836,0.824750358|H,-3.0301497454,-1.6664110915,-0.079402766 7|H,-3.1900454598,0.0765436467,-0.6764670698||Version=EM64W-G09RevD.01 |State=1-A|HF=-234.6113293|RMSD=4.551e-009|RMSF=3.798e-006|Dipole=0.06 02387,0.1406273,0.0293077|Quadrupole=-0.824621,0.8799874,-0.0553665,-0 .4891681,1.2004408,0.0286314|PG=C01 [X(C6H10)]||@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 2 minutes 35.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 09:11:21 2013.