Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5968. 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 19-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2dft.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.03902 2.76469 -0.37789 H -5.51962 1.83836 -0.50838 H -7.10533 2.79443 -0.46153 C -5.35098 3.90038 -0.10704 H -5.67423 4.29779 0.83236 C -3.80647 3.59527 -0.4048 H -3.49727 2.76269 -1.00154 H -3.68646 4.49932 -0.96443 C -2.77882 3.67593 1.19581 H -3.09421 2.93087 1.89603 H -2.8532 4.64342 1.64675 C -1.51441 3.44831 1.09257 H -1.32439 2.48547 0.66627 C -0.48663 4.30327 1.31459 H 0.41798 4.21632 0.74977 H -0.58008 5.06787 2.05725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.6023 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.9038 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.2889 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 107.0186 estimate D2E/DX2 ! ! A6 A(5,4,6) 121.6747 estimate D2E/DX2 ! ! A7 A(4,6,7) 122.0304 estimate D2E/DX2 ! ! A8 A(4,6,8) 92.5459 estimate D2E/DX2 ! ! A9 A(4,6,9) 110.8557 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 110.2351 estimate D2E/DX2 ! ! A12 A(8,6,9) 110.083 estimate D2E/DX2 ! ! A13 A(6,9,10) 111.1975 estimate D2E/DX2 ! ! A14 A(6,9,11) 110.8 estimate D2E/DX2 ! ! A15 A(6,9,12) 117.046 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 102.627 estimate D2E/DX2 ! ! A18 A(11,9,12) 105.1669 estimate D2E/DX2 ! ! A19 A(9,12,13) 111.4102 estimate D2E/DX2 ! ! A20 A(9,12,14) 128.2768 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -120.0111 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 13.6722 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 59.9889 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -166.3278 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 17.7485 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 132.6712 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -114.7 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 144.5088 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -100.5685 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 12.0603 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 62.5319 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -59.458 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -75.6551 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 162.355 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 41.813 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 163.4789 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 41.489 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -79.053 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -57.6882 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.7 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 64.3453 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -123.2665 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 178.8425 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -8.7693 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -147.8312 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 32.1688 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 23.9916 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -156.0084 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 -6.039024 2.764688 -0.377888 2 1 0 -5.519620 1.838355 -0.508377 3 1 0 -7.105335 2.794434 -0.461535 4 6 0 -5.350979 3.900382 -0.107038 5 1 0 -5.674233 4.297788 0.832363 6 6 0 -3.806468 3.595267 -0.404797 7 1 0 -3.497269 2.762686 -1.001542 8 1 0 -3.686456 4.499320 -0.964427 9 6 0 -2.778823 3.675933 1.195813 10 1 0 -3.094206 2.930866 1.896033 11 1 0 -2.853196 4.643419 1.646746 12 6 0 -1.514406 3.448311 1.092567 13 1 0 -1.324393 2.485470 0.666268 14 6 0 -0.486629 4.303266 1.314589 15 1 0 0.417982 4.216319 0.749771 16 1 0 -0.580078 5.067869 2.057253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 1.987002 2.805405 2.445874 1.070000 0.000000 6 C 2.382204 2.456087 3.395155 1.602270 2.347903 7 H 2.617149 2.277609 3.648391 2.351750 3.234025 8 H 2.981200 3.263312 3.853345 1.965828 2.687067 9 C 3.733070 3.713883 4.716201 2.892021 2.983655 10 H 3.724283 3.585722 4.654664 3.169429 3.107476 11 H 4.216429 4.429758 5.093552 3.141143 2.956506 12 C 4.806428 4.603990 5.839630 4.045086 4.253643 13 H 4.836938 4.404370 5.898024 4.337438 4.715209 14 C 6.005064 5.893216 7.017012 5.083822 5.209972 15 H 6.713552 6.518648 7.751730 5.840792 6.093320 16 H 6.405829 6.435161 7.354711 5.367372 5.295640 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747302 0.000000 9 C 1.903815 2.485670 2.483627 0.000000 10 H 2.498513 2.930305 3.315576 1.070000 0.000000 11 H 2.493226 3.311407 2.744688 1.070000 1.747302 12 C 2.741759 2.964308 3.170749 1.288884 1.846368 13 H 2.922246 2.753149 3.506294 1.952687 2.200668 14 C 3.805112 4.099001 3.933351 2.379455 3.003501 15 H 4.423201 4.528724 4.457015 3.272695 3.911748 16 H 4.317388 4.814572 4.370742 2.741176 3.303576 11 12 13 14 15 11 H 0.000000 12 C 1.878232 0.000000 13 H 2.820518 1.070000 0.000000 14 C 2.413851 1.355200 2.103938 0.000000 15 H 3.418711 2.107479 2.457373 1.070000 0.000000 16 H 2.348562 2.103938 3.026158 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.941393 -0.230883 -0.291206 2 1 0 2.646191 -1.164624 -0.722348 3 1 0 3.960585 0.088220 -0.356941 4 6 0 2.028859 0.548970 0.337824 5 1 0 1.972675 1.498419 -0.152369 6 6 0 0.726270 -0.352962 0.576679 7 1 0 0.758684 -1.421280 0.526230 8 1 0 0.642981 -0.046513 1.598468 9 6 0 -0.749920 0.309151 -0.426806 10 1 0 -0.553597 0.266490 -1.477775 11 1 0 -0.978220 1.316429 -0.147216 12 6 0 -1.863901 -0.330614 -0.322073 13 1 0 -1.752280 -1.357549 -0.601079 14 6 0 -3.033596 0.101695 0.208483 15 1 0 -3.689037 -0.586485 0.700120 16 1 0 -3.302614 1.134750 0.135496 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9407232 1.2885250 1.2805442 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 209.0437828359 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= 2.74D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.443425067 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0078 ********************************************************************** 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 -- -10.20446 -10.19270 -10.18852 -10.17433 -10.16481 Alpha occ. eigenvalues -- -10.16252 -0.81803 -0.78265 -0.68346 -0.65267 Alpha occ. eigenvalues -- -0.56373 -0.54343 -0.46983 -0.45647 -0.43156 Alpha occ. eigenvalues -- -0.41505 -0.40631 -0.39822 -0.34985 -0.32963 Alpha occ. eigenvalues -- -0.30762 -0.24511 -0.20759 Alpha virt. eigenvalues -- -0.02945 -0.00178 0.10005 0.11557 0.13057 Alpha virt. eigenvalues -- 0.14141 0.15063 0.16041 0.17417 0.17452 Alpha virt. eigenvalues -- 0.19047 0.20184 0.22386 0.26518 0.32527 Alpha virt. eigenvalues -- 0.34631 0.39155 0.47181 0.51788 0.52015 Alpha virt. eigenvalues -- 0.55621 0.56410 0.59438 0.60100 0.61759 Alpha virt. eigenvalues -- 0.65446 0.66633 0.67883 0.69796 0.70093 Alpha virt. eigenvalues -- 0.73871 0.76538 0.78505 0.85464 0.86842 Alpha virt. eigenvalues -- 0.88421 0.89055 0.90165 0.93152 0.93992 Alpha virt. eigenvalues -- 0.94522 0.96883 0.97897 0.98298 1.00380 Alpha virt. eigenvalues -- 1.09431 1.14153 1.15457 1.22210 1.26043 Alpha virt. eigenvalues -- 1.39656 1.50473 1.52982 1.59203 1.67830 Alpha virt. eigenvalues -- 1.71954 1.73416 1.74414 1.78993 1.83442 Alpha virt. eigenvalues -- 1.88049 1.96407 1.97726 2.07339 2.09629 Alpha virt. eigenvalues -- 2.11690 2.15993 2.20948 2.25150 2.33267 Alpha virt. eigenvalues -- 2.35250 2.36791 2.42056 2.44110 2.46464 Alpha virt. eigenvalues -- 2.57641 2.64587 2.67104 2.77791 2.83122 Alpha virt. eigenvalues -- 3.01678 4.10024 4.15371 4.17219 4.33498 Alpha virt. eigenvalues -- 4.40345 4.41972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080976 0.382928 0.356988 0.597373 -0.052445 -0.058539 2 H 0.382928 0.557847 -0.042857 -0.046919 0.006975 -0.020514 3 H 0.356988 -0.042857 0.581254 -0.040622 -0.003938 0.007407 4 C 0.597373 -0.046919 -0.040622 4.985423 0.374401 0.365776 5 H -0.052445 0.006975 -0.003938 0.374401 0.533322 -0.034941 6 C -0.058539 -0.020514 0.007407 0.365776 -0.034941 5.117760 7 H -0.003154 0.005099 0.000251 -0.027303 0.002798 0.363085 8 H 0.001117 0.000954 -0.000678 -0.056881 0.001056 0.350906 9 C -0.000074 0.000870 -0.000088 -0.019475 -0.001319 0.293521 10 H 0.000464 0.000153 -0.000017 -0.000389 0.000585 -0.026392 11 H 0.000016 -0.000010 0.000004 0.000232 0.001297 -0.022179 12 C -0.000061 -0.000004 0.000001 0.001343 0.000058 -0.021746 13 H -0.000003 -0.000020 0.000000 0.000183 0.000013 -0.008862 14 C -0.000002 0.000000 0.000000 0.000032 0.000004 -0.003173 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000090 16 H 0.000000 0.000000 0.000000 0.000002 0.000001 -0.000181 7 8 9 10 11 12 1 C -0.003154 0.001117 -0.000074 0.000464 0.000016 -0.000061 2 H 0.005099 0.000954 0.000870 0.000153 -0.000010 -0.000004 3 H 0.000251 -0.000678 -0.000088 -0.000017 0.000004 0.000001 4 C -0.027303 -0.056881 -0.019475 -0.000389 0.000232 0.001343 5 H 0.002798 0.001056 -0.001319 0.000585 0.001297 0.000058 6 C 0.363085 0.350906 0.293521 -0.026392 -0.022179 -0.021746 7 H 0.563587 -0.040293 -0.021754 -0.000337 0.001871 -0.000185 8 H -0.040293 0.591219 -0.014536 0.002213 -0.001679 0.000191 9 C -0.021754 -0.014536 5.024961 0.346359 0.373668 0.470179 10 H -0.000337 0.002213 0.346359 0.634475 -0.033796 -0.064379 11 H 0.001871 -0.001679 0.373668 -0.033796 0.610319 -0.067695 12 C -0.000185 0.000191 0.470179 -0.064379 -0.067695 4.745694 13 H 0.003676 -0.000014 -0.086708 -0.003867 0.013274 0.371323 14 C 0.000076 0.000830 -0.060977 0.006602 -0.016527 0.669691 15 H 0.000008 -0.000029 0.007453 -0.000504 0.000075 -0.026113 16 H 0.000009 0.000023 -0.015399 0.000661 0.010950 -0.037141 13 14 15 16 1 C -0.000003 -0.000002 0.000000 0.000000 2 H -0.000020 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000183 0.000032 0.000000 0.000002 5 H 0.000013 0.000004 0.000000 0.000001 6 C -0.008862 -0.003173 -0.000090 -0.000181 7 H 0.003676 0.000076 0.000008 0.000009 8 H -0.000014 0.000830 -0.000029 0.000023 9 C -0.086708 -0.060977 0.007453 -0.015399 10 H -0.003867 0.006602 -0.000504 0.000661 11 H 0.013274 -0.016527 0.000075 0.010950 12 C 0.371323 0.669691 -0.026113 -0.037141 13 H 0.650842 -0.051390 -0.007532 0.006931 14 C -0.051390 5.081385 0.365233 0.366905 15 H -0.007532 0.365233 0.566349 -0.042619 16 H 0.006931 0.366905 -0.042619 0.579098 Mulliken charges: 1 1 C -0.305583 2 H 0.155497 3 H 0.142292 4 C -0.133175 5 H 0.172133 6 C -0.301838 7 H 0.152566 8 H 0.165601 9 C -0.296682 10 H 0.138170 11 H 0.130179 12 C -0.041157 13 H 0.112155 14 C -0.358688 15 H 0.137768 16 H 0.130760 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007794 4 C 0.038958 6 C 0.016329 9 C -0.028332 12 C 0.070998 14 C -0.090160 Electronic spatial extent (au): = 951.2962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8662 Y= -0.1947 Z= -0.5061 Tot= 1.0219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4576 YY= -36.2034 ZZ= -39.3306 XY= -0.4640 XZ= -1.6737 YZ= -0.2368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1271 YY= 2.1271 ZZ= -1.0001 XY= -0.4640 XZ= -1.6737 YZ= -0.2368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.1822 YYY= -0.0956 ZZZ= -0.9651 XYY= -0.5291 XXY= 1.7341 XXZ= -0.4331 XZZ= -0.2261 YZZ= -1.1063 YYZ= -1.5867 XYZ= 0.7723 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1104.5356 YYYY= -103.0254 ZZZZ= -94.7024 XXXY= 1.7563 XXXZ= -33.6482 YYYX= -0.8787 YYYZ= -1.2976 ZZZX= 0.0295 ZZZY= 0.1367 XXYY= -195.6030 XXZZ= -214.7019 YYZZ= -34.6875 XXYZ= -4.0724 YYXZ= -3.4930 ZZXY= -0.6547 N-N= 2.090437828359D+02 E-N=-9.602050891512D+02 KE= 2.326366836126D+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 -0.013196594 0.021041500 -0.004775068 2 1 0.000675514 -0.010589455 -0.022958770 3 1 -0.017105427 -0.009315300 0.012184054 4 6 0.052850110 -0.098814147 0.007140259 5 1 -0.005222009 0.042554962 -0.002969459 6 6 -0.010918466 0.058898633 0.084356127 7 1 -0.006989979 -0.017741943 -0.002855878 8 1 0.034113126 0.015115395 -0.008823893 9 6 -0.181673047 0.032689787 -0.003740983 10 1 -0.037514749 -0.015278562 0.005642601 11 1 -0.025199654 0.019364471 0.003609868 12 6 0.188448016 -0.017319291 -0.049886081 13 1 0.018629413 -0.013622111 -0.017925351 14 6 -0.012033156 -0.019350570 -0.005256530 15 1 0.019286798 -0.009278722 0.009696605 16 1 -0.004149896 0.021645354 -0.003437503 ------------------------------------------------------------------- Cartesian Forces: Max 0.188448016 RMS 0.047069034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.218239882 RMS 0.031979641 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 0.00230 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.02783 0.03201 0.03364 0.03559 Eigenvalues --- 0.04511 0.05355 0.05793 0.08956 0.10930 Eigenvalues --- 0.11145 0.12125 0.12884 0.13577 0.15930 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21861 Eigenvalues --- 0.22024 0.22120 0.22743 0.23644 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53930 Eigenvalues --- 0.53930 0.70377 RFO step: Lambda=-1.39113810D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.07388182 RMS(Int)= 0.00207772 Iteration 2 RMS(Cart)= 0.00301377 RMS(Int)= 0.00083593 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00083592 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01230 0.00000 0.01427 0.01427 2.03627 R2 2.02201 0.01583 0.00000 0.01837 0.01837 2.04038 R3 2.56096 0.01720 0.00000 0.01504 0.01504 2.57600 R4 2.02201 0.01478 0.00000 0.01714 0.01714 2.03915 R5 3.02785 -0.02996 0.00000 -0.04735 -0.04735 2.98051 R6 2.02201 0.01338 0.00000 0.01552 0.01552 2.03753 R7 2.02201 0.02121 0.00000 0.02461 0.02461 2.04662 R8 3.59769 -0.07005 0.00000 -0.16732 -0.16732 3.43037 R9 2.02201 0.02539 0.00000 0.02946 0.02946 2.05147 R10 2.02201 0.02078 0.00000 0.02411 0.02411 2.04612 R11 2.43564 0.21824 0.00000 0.15364 0.15364 2.58928 R12 2.02201 0.02271 0.00000 0.02635 0.02635 2.04835 R13 2.56096 -0.00189 0.00000 -0.00165 -0.00165 2.55931 R14 2.02201 0.01194 0.00000 0.01386 0.01386 2.03586 R15 2.02201 0.01344 0.00000 0.01560 0.01560 2.03761 A1 2.09241 -0.01020 0.00000 -0.02023 -0.02027 2.07214 A2 2.09836 0.00602 0.00000 0.01194 0.01190 2.11025 A3 2.09241 0.00418 0.00000 0.00829 0.00825 2.10067 A4 1.91063 0.00190 0.00000 0.03040 0.03005 1.94068 A5 1.86783 0.04723 0.00000 0.08490 0.08370 1.95153 A6 2.12362 -0.02228 0.00000 -0.03424 -0.03726 2.08636 A7 2.12983 -0.01546 0.00000 -0.03606 -0.03593 2.09391 A8 1.61523 0.02497 0.00000 0.06809 0.06867 1.68390 A9 1.93480 0.00363 0.00000 0.00672 0.00659 1.94139 A10 1.91063 0.00026 0.00000 0.00114 0.00143 1.91206 A11 1.92396 0.00494 0.00000 0.00373 0.00331 1.92728 A12 1.92131 -0.01814 0.00000 -0.03949 -0.04005 1.88126 A13 1.94076 -0.01530 0.00000 -0.04086 -0.04045 1.90031 A14 1.93382 -0.00829 0.00000 -0.02636 -0.02607 1.90775 A15 2.04284 -0.02627 0.00000 -0.04052 -0.04007 2.00276 A16 1.91063 0.00050 0.00000 0.00018 -0.00287 1.90777 A17 1.79118 0.02993 0.00000 0.06584 0.06478 1.85596 A18 1.83551 0.02426 0.00000 0.05268 0.05174 1.88725 A19 1.94448 0.01641 0.00000 0.03314 0.03313 1.97761 A20 2.23885 0.00150 0.00000 0.00268 0.00265 2.24150 A21 2.09241 -0.01744 0.00000 -0.03422 -0.03427 2.05815 A22 2.09836 0.00426 0.00000 0.00846 0.00845 2.10681 A23 2.09241 0.00165 0.00000 0.00328 0.00327 2.09569 A24 2.09241 -0.00592 0.00000 -0.01174 -0.01175 2.08067 D1 -2.09459 -0.02262 0.00000 -0.08672 -0.08849 -2.18307 D2 0.23862 -0.01336 0.00000 -0.04196 -0.04020 0.19843 D3 1.04700 -0.01782 0.00000 -0.06956 -0.07132 0.97568 D4 -2.90297 -0.00856 0.00000 -0.02480 -0.02303 -2.92600 D5 0.30977 -0.02154 0.00000 -0.07163 -0.07059 0.23918 D6 2.31555 -0.00873 0.00000 -0.03410 -0.03395 2.28160 D7 -2.00189 -0.01698 0.00000 -0.04639 -0.04558 -2.04747 D8 2.52215 0.00960 0.00000 0.02827 0.02797 2.55013 D9 -1.75525 0.02241 0.00000 0.06580 0.06461 -1.69064 D10 0.21049 0.01415 0.00000 0.05351 0.05298 0.26347 D11 1.09139 -0.02029 0.00000 -0.05924 -0.05911 1.03227 D12 -1.03774 -0.00462 0.00000 -0.01295 -0.01293 -1.05067 D13 3.14159 -0.01100 0.00000 -0.03225 -0.03211 3.10948 D14 -1.32043 -0.00629 0.00000 -0.01718 -0.01702 -1.33745 D15 2.83363 0.00939 0.00000 0.02911 0.02916 2.86279 D16 0.72977 0.00301 0.00000 0.00981 0.00999 0.73976 D17 2.85325 0.00195 0.00000 0.00458 0.00439 2.85763 D18 0.72412 0.01763 0.00000 0.05087 0.05057 0.77469 D19 -1.37973 0.01125 0.00000 0.03157 0.03139 -1.34834 D20 -1.00685 -0.00219 0.00000 -0.00988 -0.00989 -1.01674 D21 2.00189 0.00085 0.00000 0.00214 0.00234 2.00423 D22 1.12304 -0.01467 0.00000 -0.03635 -0.03790 1.08513 D23 -2.15141 -0.01162 0.00000 -0.02434 -0.02568 -2.17708 D24 3.12139 0.00683 0.00000 0.00965 0.01090 3.13229 D25 -0.15305 0.00987 0.00000 0.02167 0.02312 -0.12993 D26 -2.58014 -0.01994 0.00000 -0.07004 -0.06989 -2.65003 D27 0.56145 -0.01807 0.00000 -0.06336 -0.06321 0.49824 D28 0.41873 -0.01430 0.00000 -0.05243 -0.05257 0.36616 D29 -2.72286 -0.01243 0.00000 -0.04574 -0.04589 -2.76875 Item Value Threshold Converged? Maximum Force 0.218240 0.000450 NO RMS Force 0.031980 0.000300 NO Maximum Displacement 0.211183 0.001800 NO RMS Displacement 0.073162 0.001200 NO Predicted change in Energy=-6.822715D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.064456 2.750670 -0.403555 2 1 0 -5.596279 1.803487 -0.615142 3 1 0 -7.139493 2.824793 -0.471396 4 6 0 -5.317872 3.842996 -0.075468 5 1 0 -5.638664 4.267042 0.863507 6 6 0 -3.780971 3.601972 -0.335187 7 1 0 -3.460169 2.758318 -0.925002 8 1 0 -3.605118 4.517472 -0.886438 9 6 0 -2.831027 3.693250 1.208992 10 1 0 -3.205959 2.941876 1.897008 11 1 0 -2.955567 4.674975 1.648396 12 6 0 -1.488769 3.454682 1.071714 13 1 0 -1.267262 2.483289 0.644792 14 6 0 -0.456934 4.307660 1.276518 15 1 0 0.469252 4.189932 0.738964 16 1 0 -0.553843 5.111958 1.988098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077550 0.000000 3 H 1.079723 1.856135 0.000000 4 C 1.363160 2.127993 2.124100 0.000000 5 H 2.021417 2.873552 2.472759 1.079072 0.000000 6 C 2.437970 2.570655 3.449961 1.577216 2.308724 7 H 2.655989 2.360230 3.707777 2.312854 3.197006 8 H 3.066449 3.376987 3.940715 2.011496 2.694500 9 C 3.734143 3.813828 4.705401 2.802973 2.886420 10 H 3.674255 3.649720 4.593009 3.027021 2.956728 11 H 4.192690 4.510256 5.042017 3.040457 2.825150 12 C 4.858906 4.737464 5.891403 4.016073 4.233782 13 H 4.917682 4.559601 5.987120 4.333015 4.726390 14 C 6.057323 6.021804 7.064750 5.066803 5.198322 15 H 6.787206 6.657281 7.824422 5.854439 6.109672 16 H 6.454653 6.568790 7.392633 5.344580 5.275793 6 7 8 9 10 6 C 0.000000 7 H 1.078215 0.000000 8 H 1.083024 1.765537 0.000000 9 C 1.815272 2.413264 2.381047 0.000000 10 H 2.397720 2.839376 3.223260 1.085589 0.000000 11 H 2.401506 3.248164 2.621470 1.082761 1.768655 12 C 2.693558 2.891057 3.072917 1.370189 1.973023 13 H 2.920710 2.710855 3.456608 2.056135 2.353060 14 C 3.760958 4.033183 3.825371 2.453238 3.131695 15 H 4.423108 4.500960 4.398830 3.370380 4.050418 16 H 4.253477 4.740516 4.233988 2.793798 3.428013 11 12 13 14 15 11 H 0.000000 12 C 1.993282 0.000000 13 H 2.942972 1.083943 0.000000 14 C 2.552720 1.354326 2.093809 0.000000 15 H 3.576550 2.117820 2.436591 1.077332 0.000000 16 H 2.464676 2.111968 3.036995 1.078255 1.859352 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.982594 -0.244101 -0.247394 2 1 0 2.767802 -1.214044 -0.664754 3 1 0 3.998902 0.119400 -0.275449 4 6 0 1.998195 0.505809 0.324268 5 1 0 1.943056 1.485227 -0.125283 6 6 0 0.676098 -0.327249 0.538009 7 1 0 0.696522 -1.401766 0.451150 8 1 0 0.523140 -0.050168 1.573755 9 6 0 -0.697819 0.360458 -0.428751 10 1 0 -0.427314 0.350239 -1.480048 11 1 0 -0.880151 1.380879 -0.115915 12 6 0 -1.874838 -0.333555 -0.326826 13 1 0 -1.788983 -1.370535 -0.630526 14 6 0 -3.048961 0.074751 0.210689 15 1 0 -3.734998 -0.636936 0.639055 16 1 0 -3.309586 1.121031 0.208047 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3894827 1.2852089 1.2736239 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 208.1167281056 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= 3.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.010145 0.004168 0.000931 Ang= -1.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.510782302 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0097 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 -0.004215435 0.024550541 -0.001988875 2 1 0.000385230 -0.003438353 -0.021481085 3 1 -0.008882907 -0.007639135 0.012579606 4 6 0.037109534 -0.091267107 0.011050025 5 1 -0.004762786 0.037449478 -0.009210912 6 6 -0.005417917 0.049585230 0.072222596 7 1 -0.006577017 -0.011456718 -0.001844618 8 1 0.024894800 0.005690565 -0.004958017 9 6 -0.095714130 0.009994861 -0.014349542 10 1 -0.020934026 -0.005634393 0.000307210 11 1 -0.013839406 0.008605344 0.000910261 12 6 0.096968122 -0.006312314 -0.032512985 13 1 0.007612076 -0.003420550 -0.012992278 14 6 -0.016317793 -0.014815162 -0.001278824 15 1 0.012411111 -0.007853591 0.010586845 16 1 -0.002719455 0.015961301 -0.007039408 ------------------------------------------------------------------- Cartesian Forces: Max 0.096968122 RMS 0.030055378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103152050 RMS 0.018367651 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.74D-02 DEPred=-6.82D-02 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 5.0454D-01 1.1477D+00 Trust test= 9.87D-01 RLast= 3.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12990066 RMS(Int)= 0.02271518 Iteration 2 RMS(Cart)= 0.03279465 RMS(Int)= 0.00488744 Iteration 3 RMS(Cart)= 0.00034856 RMS(Int)= 0.00488353 Iteration 4 RMS(Cart)= 0.00000258 RMS(Int)= 0.00488353 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00488353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03627 0.00741 0.02853 0.00000 0.02853 2.06481 R2 2.04038 0.00753 0.03675 0.00000 0.03675 2.07713 R3 2.57600 -0.00121 0.03008 0.00000 0.03008 2.60608 R4 2.03915 0.00812 0.03429 0.00000 0.03429 2.07344 R5 2.98051 -0.02679 -0.09469 0.00000 -0.09469 2.88581 R6 2.03753 0.00802 0.03105 0.00000 0.03105 2.06858 R7 2.04662 0.01138 0.04923 0.00000 0.04923 2.09585 R8 3.43037 -0.06515 -0.33464 0.00000 -0.33464 3.09572 R9 2.05147 0.01132 0.05892 0.00000 0.05892 2.11038 R10 2.04612 0.00976 0.04823 0.00000 0.04823 2.09435 R11 2.58928 0.10315 0.30729 0.00000 0.30729 2.89657 R12 2.04835 0.00974 0.05270 0.00000 0.05270 2.10105 R13 2.55931 -0.00893 -0.00330 0.00000 -0.00330 2.55600 R14 2.03586 0.00625 0.02771 0.00000 0.02771 2.06357 R15 2.03761 0.00750 0.03120 0.00000 0.03120 2.06881 A1 2.07214 -0.00639 -0.04055 0.00000 -0.04078 2.03136 A2 2.11025 0.00289 0.02380 0.00000 0.02356 2.13382 A3 2.10067 0.00343 0.01650 0.00000 0.01627 2.11694 A4 1.94068 0.00614 0.06010 0.00000 0.05620 1.99688 A5 1.95153 0.02861 0.16740 0.00000 0.15882 2.11035 A6 2.08636 -0.01646 -0.07452 0.00000 -0.09019 1.99618 A7 2.09391 -0.01235 -0.07185 0.00000 -0.07093 2.02298 A8 1.68390 0.01915 0.13733 0.00000 0.14030 1.82420 A9 1.94139 0.00254 0.01318 0.00000 0.01210 1.95349 A10 1.91206 -0.00060 0.00286 0.00000 0.00402 1.91608 A11 1.92728 0.00396 0.00663 0.00000 0.00437 1.93165 A12 1.88126 -0.01217 -0.08009 0.00000 -0.08297 1.79830 A13 1.90031 -0.00812 -0.08090 0.00000 -0.07734 1.82297 A14 1.90775 -0.00385 -0.05215 0.00000 -0.04946 1.85829 A15 2.00276 -0.01606 -0.08015 0.00000 -0.07610 1.92666 A16 1.90777 -0.00136 -0.00573 0.00000 -0.02333 1.88443 A17 1.85596 0.01739 0.12957 0.00000 0.12157 1.97754 A18 1.88725 0.01292 0.10349 0.00000 0.09614 1.98339 A19 1.97761 0.00940 0.06626 0.00000 0.06617 2.04377 A20 2.24150 -0.00322 0.00530 0.00000 0.00512 2.24662 A21 2.05815 -0.00593 -0.06853 0.00000 -0.06879 1.98936 A22 2.10681 0.00213 0.01691 0.00000 0.01687 2.12368 A23 2.09569 0.00265 0.00655 0.00000 0.00651 2.10220 A24 2.08067 -0.00478 -0.02349 0.00000 -0.02353 2.05714 D1 -2.18307 -0.02248 -0.17697 0.00000 -0.18699 -2.37007 D2 0.19843 -0.01227 -0.08039 0.00000 -0.07036 0.12807 D3 0.97568 -0.01808 -0.14264 0.00000 -0.15268 0.82301 D4 -2.92600 -0.00787 -0.04607 0.00000 -0.03604 -2.96205 D5 0.23918 -0.01595 -0.14118 0.00000 -0.13443 0.10475 D6 2.28160 -0.00839 -0.06789 0.00000 -0.06564 2.21596 D7 -2.04747 -0.01228 -0.09116 0.00000 -0.08562 -2.13309 D8 2.55013 0.00863 0.05595 0.00000 0.05300 2.60312 D9 -1.69064 0.01619 0.12923 0.00000 0.12179 -1.56885 D10 0.26347 0.01230 0.10596 0.00000 0.10181 0.36528 D11 1.03227 -0.01435 -0.11823 0.00000 -0.11734 0.91493 D12 -1.05067 -0.00561 -0.02587 0.00000 -0.02591 -1.07658 D13 3.10948 -0.00835 -0.06422 0.00000 -0.06325 3.04624 D14 -1.33745 -0.00287 -0.03404 0.00000 -0.03304 -1.37049 D15 2.86279 0.00586 0.05832 0.00000 0.05839 2.92118 D16 0.73976 0.00313 0.01997 0.00000 0.02105 0.76081 D17 2.85763 0.00299 0.00877 0.00000 0.00774 2.86537 D18 0.77469 0.01173 0.10113 0.00000 0.09916 0.87385 D19 -1.34834 0.00899 0.06278 0.00000 0.06183 -1.28651 D20 -1.01674 -0.00180 -0.01977 0.00000 -0.01970 -1.03644 D21 2.00423 0.00043 0.00468 0.00000 0.00592 2.01015 D22 1.08513 -0.00954 -0.07581 0.00000 -0.08407 1.00106 D23 -2.17708 -0.00731 -0.05136 0.00000 -0.05845 -2.23554 D24 3.13229 0.00437 0.02179 0.00000 0.02824 -3.12266 D25 -0.12993 0.00659 0.04624 0.00000 0.05386 -0.07608 D26 -2.65003 -0.01617 -0.13978 0.00000 -0.13889 -2.78892 D27 0.49824 -0.01534 -0.12642 0.00000 -0.12552 0.37272 D28 0.36616 -0.01295 -0.10515 0.00000 -0.10604 0.26012 D29 -2.76875 -0.01212 -0.09179 0.00000 -0.09268 -2.86143 Item Value Threshold Converged? Maximum Force 0.103152 0.000450 NO RMS Force 0.018368 0.000300 NO Maximum Displacement 0.432820 0.001800 NO RMS Displacement 0.141726 0.001200 NO Predicted change in Energy=-4.833209D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.096185 2.728631 -0.443541 2 1 0 -5.724260 1.770822 -0.815233 3 1 0 -7.185413 2.873570 -0.470841 4 6 0 -5.250660 3.731092 -0.016900 5 1 0 -5.557768 4.216008 0.918207 6 6 0 -3.739018 3.612682 -0.198481 7 1 0 -3.392417 2.745954 -0.770229 8 1 0 -3.447548 4.547211 -0.719772 9 6 0 -2.941155 3.721146 1.228159 10 1 0 -3.434998 2.962344 1.882000 11 1 0 -3.167034 4.725382 1.638983 12 6 0 -1.444111 3.463178 1.023750 13 1 0 -1.153537 2.478860 0.596146 14 6 0 -0.407135 4.313358 1.200791 15 1 0 0.562744 4.140828 0.729598 16 1 0 -0.514639 5.193306 1.843164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092649 0.000000 3 H 1.099168 1.862694 0.000000 4 C 1.379080 2.168938 2.164411 0.000000 5 H 2.087233 3.001911 2.526029 1.097216 0.000000 6 C 2.529394 2.777412 3.535266 1.527107 2.217847 7 H 2.723488 2.527924 3.806933 2.234070 3.114582 8 H 3.224719 3.591777 4.103008 2.100308 2.691783 9 C 3.705925 3.965462 4.649593 2.623754 2.680974 10 H 3.541847 3.733030 4.428245 2.737412 2.647021 11 H 4.111428 4.614326 4.901829 2.841137 2.548448 12 C 4.932980 4.956370 5.961878 3.955319 4.183308 13 H 5.056986 4.835785 6.138224 4.327856 4.745383 14 C 6.130292 6.229017 7.128282 5.028076 5.159297 15 H 6.907379 6.894189 7.942351 5.875442 6.123879 16 H 6.515926 6.776476 7.432027 5.294129 5.219560 6 7 8 9 10 6 C 0.000000 7 H 1.094644 0.000000 8 H 1.109073 1.802807 0.000000 9 C 1.638186 2.268962 2.175605 0.000000 10 H 2.200856 2.661382 3.046503 1.116767 0.000000 11 H 2.222958 3.126217 2.382049 1.108282 1.799768 12 C 2.604380 2.743841 2.868581 1.532798 2.225097 13 H 2.932865 2.636456 3.357411 2.266781 2.663127 14 C 3.681080 3.905583 3.603798 2.602445 3.384855 15 H 4.432316 4.454037 4.283488 3.563987 4.324210 16 H 4.130776 4.593578 3.948169 2.904043 3.675214 11 12 13 14 15 11 H 0.000000 12 C 2.222642 0.000000 13 H 3.191950 1.111828 0.000000 14 C 2.824681 1.352579 2.070771 0.000000 15 H 3.883289 2.138505 2.392816 1.091995 0.000000 16 H 2.701082 2.128075 3.054744 1.094765 1.873098 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 3.037805 -0.279572 -0.162827 2 1 0 2.965860 -1.312859 -0.510711 3 1 0 4.045411 0.159016 -0.139519 4 6 0 1.939185 0.425632 0.281677 5 1 0 1.876834 1.453717 -0.096526 6 6 0 0.587737 -0.261309 0.465399 7 1 0 0.579577 -1.346608 0.322906 8 1 0 0.290821 -0.017045 1.505697 9 6 0 -0.586051 0.448485 -0.430183 10 1 0 -0.167719 0.477415 -1.465234 11 1 0 -0.671150 1.491928 -0.066489 12 6 0 -1.892013 -0.347175 -0.325971 13 1 0 -1.866740 -1.407886 -0.658257 14 6 0 -3.072989 0.031931 0.213512 15 1 0 -3.822529 -0.698961 0.524062 16 1 0 -3.312405 1.093331 0.334432 --------------------------------------------------------------------- Rotational constants (GHZ): 15.1995330 1.2856208 1.2658462 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 207.3936470493 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= 4.20D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.009763 0.007241 0.002583 Ang= -1.42 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.569697176 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0121 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 0.010398196 0.027654752 0.003035906 2 1 0.000324501 0.008738319 -0.015003632 3 1 0.006204725 -0.006054949 0.012928288 4 6 0.000706605 -0.068359656 0.015667748 5 1 -0.006618737 0.025583193 -0.018982307 6 6 0.007472111 0.030803499 0.030155999 7 1 -0.005126064 0.000057293 -0.000947644 8 1 0.004183116 -0.009791528 -0.004711306 9 6 -0.010177825 -0.015043292 -0.014574526 10 1 0.010057524 0.007077944 -0.002835599 11 1 0.006689461 -0.007726525 -0.000630184 12 6 0.007574249 -0.000043170 -0.005367041 13 1 -0.011904831 0.011127165 -0.003325580 14 6 -0.019250516 -0.003394129 0.005721528 15 1 -0.000547821 -0.004529085 0.010447987 16 1 0.000015306 0.003900169 -0.011579636 ------------------------------------------------------------------- Cartesian Forces: Max 0.068359656 RMS 0.015373002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032728876 RMS 0.009101121 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01957 0.02644 0.02682 Eigenvalues --- 0.02689 0.02725 0.03235 0.03560 0.03755 Eigenvalues --- 0.05192 0.05776 0.06318 0.09005 0.10065 Eigenvalues --- 0.11651 0.12886 0.13061 0.14236 0.15959 Eigenvalues --- 0.15997 0.16000 0.16000 0.16498 0.21457 Eigenvalues --- 0.22052 0.22096 0.22394 0.23427 0.36807 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37501 0.48008 Eigenvalues --- 0.53996 0.55382 RFO step: Lambda=-4.24210031D-02 EMin= 2.29975847D-03 Quartic linear search produced a step of 0.19215. Iteration 1 RMS(Cart)= 0.08880054 RMS(Int)= 0.01999647 Iteration 2 RMS(Cart)= 0.01908869 RMS(Int)= 0.00271366 Iteration 3 RMS(Cart)= 0.00047287 RMS(Int)= 0.00267319 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00267319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06481 -0.00245 0.00548 -0.01058 -0.00509 2.05971 R2 2.07713 -0.00727 0.00706 -0.02396 -0.01690 2.06023 R3 2.60608 -0.03273 0.00578 -0.06373 -0.05795 2.54813 R4 2.07344 -0.00302 0.00659 -0.01276 -0.00618 2.06726 R5 2.88581 -0.01215 -0.01819 -0.03117 -0.04936 2.83645 R6 2.06858 -0.00117 0.00597 -0.00762 -0.00166 2.06692 R7 2.09585 -0.00494 0.00946 -0.01984 -0.01038 2.08546 R8 3.09572 -0.02840 -0.06430 -0.14793 -0.21223 2.88349 R9 2.11038 -0.01092 0.01132 -0.03635 -0.02503 2.08535 R10 2.09435 -0.00860 0.00927 -0.02897 -0.01970 2.07464 R11 2.89657 -0.02419 0.05904 -0.07892 -0.01988 2.87669 R12 2.10105 -0.01168 0.01013 -0.03744 -0.02731 2.07374 R13 2.55600 -0.01710 -0.00063 -0.03018 -0.03081 2.52519 R14 2.06357 -0.00428 0.00532 -0.01505 -0.00972 2.05385 R15 2.06881 -0.00366 0.00599 -0.01402 -0.00803 2.06078 A1 2.03136 0.00015 -0.00784 0.00600 -0.00214 2.02921 A2 2.13382 -0.00132 0.00453 -0.01032 -0.00610 2.12772 A3 2.11694 0.00106 0.00313 0.00270 0.00553 2.12247 A4 1.99688 0.00748 0.01080 0.07854 0.07970 2.07659 A5 2.11035 0.00093 0.03052 0.00479 0.02457 2.13492 A6 1.99618 -0.00087 -0.01733 0.03893 0.00903 2.00520 A7 2.02298 -0.00560 -0.01363 -0.04317 -0.05676 1.96621 A8 1.82420 0.00492 0.02696 0.03482 0.06135 1.88554 A9 1.95349 0.00004 0.00233 0.00075 0.00170 1.95519 A10 1.91608 -0.00336 0.00077 -0.02988 -0.02814 1.88795 A11 1.93165 0.00177 0.00084 -0.00465 -0.00499 1.92666 A12 1.79830 0.00330 -0.01594 0.05510 0.03757 1.83587 A13 1.82297 0.00565 -0.01486 0.05149 0.03696 1.85993 A14 1.85829 0.00343 -0.00950 0.02785 0.01840 1.87669 A15 1.92666 -0.00146 -0.01462 0.00565 -0.00842 1.91824 A16 1.88443 -0.00010 -0.00448 0.00739 -0.00008 1.88435 A17 1.97754 -0.00280 0.02336 -0.03559 -0.01329 1.96424 A18 1.98339 -0.00357 0.01847 -0.04509 -0.02756 1.95584 A19 2.04377 -0.00367 0.01271 -0.03360 -0.02091 2.02286 A20 2.24662 -0.00924 0.00098 -0.03737 -0.03641 2.21021 A21 1.98936 0.01292 -0.01322 0.07120 0.05795 2.04731 A22 2.12368 -0.00168 0.00324 -0.01100 -0.00777 2.11590 A23 2.10220 0.00421 0.00125 0.02097 0.02220 2.12440 A24 2.05714 -0.00252 -0.00452 -0.00976 -0.01430 2.04284 D1 -2.37007 -0.02087 -0.03593 -0.31998 -0.36022 -2.73028 D2 0.12807 -0.00913 -0.01352 -0.11095 -0.12013 0.00793 D3 0.82301 -0.01808 -0.02934 -0.28112 -0.31479 0.50822 D4 -2.96205 -0.00634 -0.00693 -0.07209 -0.07470 -3.03675 D5 0.10475 -0.00633 -0.02583 -0.10305 -0.12625 -0.02150 D6 2.21596 -0.01033 -0.01261 -0.14119 -0.15309 2.06287 D7 -2.13309 -0.00388 -0.01645 -0.05849 -0.07315 -2.20624 D8 2.60312 0.00824 0.01018 0.11937 0.12876 2.73188 D9 -1.56885 0.00424 0.02340 0.08123 0.10192 -1.46694 D10 0.36528 0.01069 0.01956 0.16393 0.18186 0.54714 D11 0.91493 -0.00258 -0.02255 -0.01673 -0.03926 0.87567 D12 -1.07658 -0.00636 -0.00498 -0.05919 -0.06459 -1.14118 D13 3.04624 -0.00331 -0.01215 -0.02528 -0.03749 3.00875 D14 -1.37049 0.00355 -0.00635 0.04586 0.03978 -1.33071 D15 2.92118 -0.00023 0.01122 0.00341 0.01446 2.93563 D16 0.76081 0.00282 0.00405 0.03731 0.04156 0.80237 D17 2.86537 0.00485 0.00149 0.05271 0.05442 2.91979 D18 0.87385 0.00106 0.01905 0.01025 0.02909 0.90294 D19 -1.28651 0.00411 0.01188 0.04415 0.05619 -1.23032 D20 -1.03644 -0.00203 -0.00379 -0.02117 -0.02480 -1.06124 D21 2.01015 -0.00123 0.00114 -0.01431 -0.01296 1.99719 D22 1.00106 0.00234 -0.01615 0.02494 0.00761 1.00867 D23 -2.23554 0.00314 -0.01123 0.03180 0.01945 -2.21609 D24 -3.12266 -0.00297 0.00543 -0.03051 -0.02415 3.13637 D25 -0.07608 -0.00217 0.01035 -0.02365 -0.01231 -0.08839 D26 -2.78892 -0.00929 -0.02669 -0.13003 -0.15667 -2.94559 D27 0.37272 -0.01004 -0.02412 -0.14257 -0.16665 0.20607 D28 0.26012 -0.00922 -0.02038 -0.12789 -0.14831 0.11181 D29 -2.86143 -0.00997 -0.01781 -0.14043 -0.15828 -3.01971 Item Value Threshold Converged? Maximum Force 0.032729 0.000450 NO RMS Force 0.009101 0.000300 NO Maximum Displacement 0.346171 0.001800 NO RMS Displacement 0.099419 0.001200 NO Predicted change in Energy=-3.093860D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.030731 2.744686 -0.435637 2 1 0 -5.660733 1.887727 -0.998419 3 1 0 -7.114058 2.852655 -0.377883 4 6 0 -5.199510 3.679495 0.067773 5 1 0 -5.531208 4.280131 0.919792 6 6 0 -3.711484 3.613902 -0.117786 7 1 0 -3.395189 2.728261 -0.676287 8 1 0 -3.398051 4.507872 -0.683880 9 6 0 -2.964915 3.699611 1.210219 10 1 0 -3.428603 2.955586 1.880428 11 1 0 -3.151256 4.696567 1.630505 12 6 0 -1.481289 3.440789 0.988423 13 1 0 -1.222838 2.458147 0.573877 14 6 0 -0.484749 4.313762 1.162932 15 1 0 0.520654 4.099164 0.810293 16 1 0 -0.639173 5.266018 1.671450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089954 0.000000 3 H 1.090226 1.851568 0.000000 4 C 1.348414 2.135398 2.132550 0.000000 5 H 2.108151 3.069186 2.495408 1.093948 0.000000 6 C 2.497093 2.748594 3.496378 1.500985 2.198141 7 H 2.646557 2.437818 3.732896 2.171185 3.085182 8 H 3.178278 3.476180 4.079471 2.120482 2.678430 9 C 3.608316 3.927905 4.522697 2.509781 2.647113 10 H 3.489943 3.796114 4.323557 2.635502 2.664242 11 H 4.046005 4.593288 4.810138 2.769820 2.518472 12 C 4.817668 4.881322 5.825872 3.837935 4.136551 13 H 4.921083 4.742616 5.980632 4.190674 4.690558 14 C 5.981248 6.111292 6.961084 4.881663 5.052424 15 H 6.804969 6.809658 7.826518 5.783401 6.055557 16 H 6.313939 6.614917 7.207512 5.087780 5.046679 6 7 8 9 10 6 C 0.000000 7 H 1.093767 0.000000 8 H 1.103579 1.779630 0.000000 9 C 1.525879 2.165078 2.104402 0.000000 10 H 2.122795 2.567019 2.997700 1.103521 0.000000 11 H 2.131323 3.042207 2.335143 1.097855 1.780561 12 C 2.495483 2.634762 2.758486 1.522278 2.196162 13 H 2.829757 2.520909 3.242666 2.231815 2.611497 14 C 3.541449 3.790409 3.454811 2.555512 3.320500 15 H 4.359794 4.407167 4.213769 3.531116 4.248481 16 H 3.920453 4.421279 3.705911 2.841733 3.628042 11 12 13 14 15 11 H 0.000000 12 C 2.185873 0.000000 13 H 3.137799 1.097374 0.000000 14 C 2.734122 1.336273 2.082083 0.000000 15 H 3.809536 2.114938 2.405950 1.086850 0.000000 16 H 2.576144 2.123004 3.070745 1.090518 1.856971 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.972968 -0.292176 -0.110717 2 1 0 2.937366 -1.375142 -0.228685 3 1 0 3.959116 0.168087 -0.176006 4 6 0 1.877264 0.426551 0.207219 5 1 0 1.844565 1.487731 -0.056503 6 6 0 0.536652 -0.210444 0.430722 7 1 0 0.555843 -1.294410 0.285889 8 1 0 0.231325 -0.007656 1.471653 9 6 0 -0.549002 0.422406 -0.434820 10 1 0 -0.158323 0.439921 -1.466722 11 1 0 -0.673353 1.461226 -0.102143 12 6 0 -1.839735 -0.375391 -0.312926 13 1 0 -1.787641 -1.423413 -0.634121 14 6 0 -2.989444 0.045053 0.222819 15 1 0 -3.801192 -0.647376 0.429822 16 1 0 -3.159917 1.095037 0.463031 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9356038 1.3579537 1.3320858 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 212.0788569872 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= 3.55D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.017359 0.001462 0.000341 Ang= 2.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.598824296 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 0.000557796 0.014634612 -0.001385391 2 1 -0.000163081 0.005562292 -0.006467425 3 1 0.001582798 -0.005124252 0.007809021 4 6 -0.002084412 -0.035314590 0.010677358 5 1 -0.005343759 0.013493267 -0.013518649 6 6 -0.000846291 0.016033669 -0.004097268 7 1 -0.003146406 -0.000955623 -0.003165247 8 1 0.000748091 -0.004732391 -0.005332958 9 6 0.009301243 -0.007988697 0.007047940 10 1 0.006286187 0.001552623 0.002407741 11 1 0.004166277 -0.001611024 0.003995303 12 6 -0.003105767 0.000739781 0.001772203 13 1 -0.004240540 0.003622565 -0.001871010 14 6 -0.004712495 0.000174351 0.002546542 15 1 0.001279846 -0.001352690 0.004940916 16 1 -0.000279487 0.001266106 -0.005359077 ------------------------------------------------------------------- Cartesian Forces: Max 0.035314590 RMS 0.007777087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017526399 RMS 0.004653409 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.91D-02 DEPred=-3.09D-02 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 7.43D-01 DXNew= 8.4853D-01 2.2290D+00 Trust test= 9.41D-01 RLast= 7.43D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01563 0.02413 0.02683 Eigenvalues --- 0.02694 0.02763 0.03217 0.03559 0.03874 Eigenvalues --- 0.05198 0.05433 0.06213 0.09059 0.10231 Eigenvalues --- 0.12741 0.12972 0.15007 0.15775 0.15949 Eigenvalues --- 0.15997 0.16000 0.16269 0.16842 0.21292 Eigenvalues --- 0.22004 0.22042 0.22454 0.24590 0.36460 Eigenvalues --- 0.37140 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37346 0.47497 Eigenvalues --- 0.52315 0.54070 RFO step: Lambda=-1.68043619D-02 EMin= 2.29765884D-03 Quartic linear search produced a step of 0.42146. Iteration 1 RMS(Cart)= 0.08489199 RMS(Int)= 0.02452660 Iteration 2 RMS(Cart)= 0.02210029 RMS(Int)= 0.00370652 Iteration 3 RMS(Cart)= 0.00078664 RMS(Int)= 0.00365162 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00365162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05971 -0.00109 -0.00215 -0.00213 -0.00427 2.05544 R2 2.06023 -0.00167 -0.00712 -0.00076 -0.00788 2.05235 R3 2.54813 -0.01165 -0.02442 -0.01125 -0.03568 2.51245 R4 2.06726 -0.00150 -0.00260 -0.00337 -0.00597 2.06129 R5 2.83645 0.00475 -0.02080 0.03672 0.01591 2.85236 R6 2.06692 0.00148 -0.00070 0.00517 0.00447 2.07139 R7 2.08546 -0.00089 -0.00438 -0.00025 -0.00462 2.08084 R8 2.88349 0.01753 -0.08945 0.22671 0.13727 3.02076 R9 2.08535 -0.00223 -0.01055 -0.00062 -0.01117 2.07418 R10 2.07464 -0.00064 -0.00830 0.00325 -0.00506 2.06959 R11 2.87669 -0.01183 -0.00838 -0.02568 -0.03406 2.84263 R12 2.07374 -0.00354 -0.01151 -0.00413 -0.01564 2.05810 R13 2.52519 -0.00243 -0.01299 0.00269 -0.01030 2.51489 R14 2.05385 -0.00015 -0.00410 0.00222 -0.00188 2.05197 R15 2.06078 -0.00135 -0.00338 -0.00221 -0.00560 2.05518 A1 2.02921 0.00021 -0.00090 0.00149 0.00041 2.02962 A2 2.12772 -0.00165 -0.00257 -0.00872 -0.01147 2.11625 A3 2.12247 0.00150 0.00233 0.01041 0.01256 2.13503 A4 2.07659 -0.00193 0.03359 0.00409 0.02100 2.09759 A5 2.13492 0.00569 0.01035 0.04178 0.03529 2.17021 A6 2.00520 -0.00077 0.00380 0.01903 0.00577 2.01097 A7 1.96621 -0.00437 -0.02392 -0.03736 -0.06115 1.90506 A8 1.88554 -0.00022 0.02586 0.00516 0.02854 1.91408 A9 1.95519 0.00303 0.00072 0.02136 0.02034 1.97553 A10 1.88795 -0.00223 -0.01186 -0.02684 -0.03814 1.84981 A11 1.92666 0.00079 -0.00210 0.00312 0.00077 1.92743 A12 1.83587 0.00332 0.01584 0.03804 0.05177 1.88764 A13 1.85993 0.00325 0.01558 0.02388 0.03957 1.89950 A14 1.87669 0.00244 0.00776 0.02292 0.03087 1.90756 A15 1.91824 0.00494 -0.00355 0.03253 0.02920 1.94744 A16 1.88435 -0.00038 -0.00004 -0.01295 -0.01556 1.86879 A17 1.96424 -0.00472 -0.00560 -0.03035 -0.03721 1.92703 A18 1.95584 -0.00490 -0.01161 -0.03156 -0.04409 1.91174 A19 2.02286 -0.00137 -0.00881 -0.00259 -0.01149 2.01137 A20 2.21021 -0.00327 -0.01535 -0.00621 -0.02164 2.18857 A21 2.04731 0.00468 0.02442 0.01018 0.03453 2.08184 A22 2.11590 0.00076 -0.00328 0.00872 0.00544 2.12134 A23 2.12440 0.00038 0.00936 -0.00443 0.00492 2.12932 A24 2.04284 -0.00115 -0.00603 -0.00435 -0.01038 2.03246 D1 -2.73028 -0.01158 -0.15182 -0.20151 -0.35539 -3.08567 D2 0.00793 -0.00314 -0.05063 -0.00923 -0.05780 -0.04987 D3 0.50822 -0.01237 -0.13267 -0.24224 -0.37698 0.13124 D4 -3.03675 -0.00393 -0.03148 -0.04996 -0.07939 -3.11614 D5 -0.02150 -0.00152 -0.05321 -0.05302 -0.10494 -0.12644 D6 2.06287 -0.00710 -0.06452 -0.10573 -0.16987 1.89301 D7 -2.20624 -0.00154 -0.03083 -0.04472 -0.07437 -2.28061 D8 2.73188 0.00627 0.05427 0.12855 0.18221 2.91409 D9 -1.46694 0.00070 0.04295 0.07584 0.11728 -1.34965 D10 0.54714 0.00626 0.07665 0.13685 0.21278 0.75992 D11 0.87567 -0.00042 -0.01655 0.00679 -0.01038 0.86529 D12 -1.14118 -0.00275 -0.02722 -0.00104 -0.02895 -1.17013 D13 3.00875 -0.00127 -0.01580 0.00358 -0.01270 2.99605 D14 -1.33071 0.00243 0.01677 0.03744 0.05419 -1.27652 D15 2.93563 0.00010 0.00609 0.02961 0.03561 2.97125 D16 0.80237 0.00158 0.01751 0.03423 0.05187 0.85424 D17 2.91979 0.00284 0.02294 0.04647 0.06997 2.98976 D18 0.90294 0.00051 0.01226 0.03864 0.05140 0.95434 D19 -1.23032 0.00199 0.02368 0.04326 0.06765 -1.16267 D20 -1.06124 -0.00106 -0.01045 -0.01483 -0.02508 -1.08632 D21 1.99719 -0.00018 -0.00546 0.00599 0.00046 1.99765 D22 1.00867 0.00332 0.00321 0.01761 0.01983 1.02850 D23 -2.21609 0.00420 0.00820 0.03842 0.04538 -2.17072 D24 3.13637 -0.00428 -0.01018 -0.04509 -0.05408 3.08229 D25 -0.08839 -0.00340 -0.00519 -0.02427 -0.02854 -0.11692 D26 -2.94559 -0.00487 -0.06603 -0.08398 -0.15020 -3.09579 D27 0.20607 -0.00496 -0.07023 -0.07733 -0.14776 0.05831 D28 0.11181 -0.00424 -0.06251 -0.06345 -0.12576 -0.01396 D29 -3.01971 -0.00433 -0.06671 -0.05681 -0.12332 3.14015 Item Value Threshold Converged? Maximum Force 0.017526 0.000450 NO RMS Force 0.004653 0.000300 NO Maximum Displacement 0.282589 0.001800 NO RMS Displacement 0.097215 0.001200 NO Predicted change in Energy=-1.552961D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.083142 2.759667 -0.455717 2 1 0 -5.743695 1.992429 -1.147958 3 1 0 -7.155477 2.822668 -0.295582 4 6 0 -5.230662 3.620278 0.092267 5 1 0 -5.581552 4.349143 0.824011 6 6 0 -3.737130 3.594411 -0.124516 7 1 0 -3.470923 2.691867 -0.686702 8 1 0 -3.439739 4.444811 -0.757659 9 6 0 -2.902119 3.670760 1.236435 10 1 0 -3.298058 2.924676 1.937390 11 1 0 -3.048851 4.653791 1.696364 12 6 0 -1.434688 3.440578 0.998853 13 1 0 -1.177360 2.462249 0.595380 14 6 0 -0.473376 4.342479 1.182014 15 1 0 0.564298 4.121679 0.950575 16 1 0 -0.680659 5.332885 1.580647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087693 0.000000 3 H 1.086055 1.846339 0.000000 4 C 1.329533 2.109800 2.119321 0.000000 5 H 2.101364 3.077183 2.461880 1.090787 0.000000 6 C 2.512023 2.764070 3.508553 1.509404 2.207083 7 H 2.623287 2.422285 3.707562 2.136684 3.079541 8 H 3.149358 3.387436 4.080634 2.147006 2.664244 9 C 3.716500 4.071447 4.599716 2.594953 2.794577 10 H 3.675715 4.045936 4.458278 2.761032 2.912570 11 H 4.174456 4.736582 4.917849 2.898547 2.695995 12 C 4.918082 5.027273 5.897863 3.906866 4.248828 13 H 5.025929 4.910334 6.054882 4.245399 4.796827 14 C 6.054497 6.223164 7.010249 4.933649 5.120711 15 H 6.929733 6.980568 7.926870 5.879597 6.151361 16 H 6.321001 6.651186 7.193378 5.084371 5.055592 6 7 8 9 10 6 C 0.000000 7 H 1.096132 0.000000 8 H 1.101131 1.754656 0.000000 9 C 1.598518 2.231642 2.205584 0.000000 10 H 2.211965 2.640065 3.097446 1.097610 0.000000 11 H 2.216218 3.115493 2.493731 1.095178 1.763530 12 C 2.566488 2.747347 2.848516 1.504255 2.149222 13 H 2.890063 2.637592 3.298427 2.201419 2.551900 14 C 3.594262 3.898963 3.545718 2.520508 3.249552 15 H 4.464988 4.583454 4.365179 3.507292 4.162261 16 H 3.907927 4.461101 3.724094 2.795716 3.574566 11 12 13 14 15 11 H 0.000000 12 C 2.136335 0.000000 13 H 3.085044 1.089098 0.000000 14 C 2.644719 1.330825 2.091649 0.000000 15 H 3.727491 2.112387 2.431716 1.085856 0.000000 16 H 2.466352 2.118460 3.075388 1.087556 1.847682 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 3.027296 -0.260630 -0.102151 2 1 0 3.043620 -1.348200 -0.103374 3 1 0 3.980776 0.234921 -0.259698 4 6 0 1.911458 0.412175 0.162234 5 1 0 1.901943 1.501554 0.107651 6 6 0 0.570262 -0.230630 0.419714 7 1 0 0.644155 -1.306932 0.225760 8 1 0 0.310238 -0.131624 1.485113 9 6 0 -0.611859 0.412090 -0.443283 10 1 0 -0.297329 0.461397 -1.493705 11 1 0 -0.784518 1.441158 -0.110682 12 6 0 -1.884826 -0.378775 -0.313401 13 1 0 -1.833034 -1.404891 -0.674701 14 6 0 -3.008550 0.056523 0.251272 15 1 0 -3.880189 -0.583620 0.348975 16 1 0 -3.108358 1.071720 0.628355 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0816023 1.3148049 1.2926991 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 210.3970171918 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= 3.63D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.011252 -0.003068 -0.001499 Ang= -1.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.609264775 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0105 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 -0.003989283 0.000683174 -0.004965462 2 1 -0.000048758 -0.000660887 -0.000338965 3 1 -0.000393260 -0.000925614 0.002084712 4 6 0.009302856 -0.002425256 0.008618763 5 1 -0.002620304 0.002900308 -0.003233452 6 6 0.005528312 0.002948078 0.013853801 7 1 0.001721820 -0.001140771 0.001244317 8 1 0.001275617 0.000058646 0.002446783 9 6 -0.007263997 -0.000837913 -0.017401924 10 1 -0.000797489 -0.001353864 -0.001019903 11 1 -0.001740795 0.001046428 0.000087056 12 6 -0.005234084 -0.000197612 -0.002409257 13 1 0.001286057 -0.001567831 -0.000170970 14 6 0.002582199 0.000799637 0.001053629 15 1 0.000933513 -0.000018247 0.000509972 16 1 -0.000542403 0.000691725 -0.000359100 ------------------------------------------------------------------- Cartesian Forces: Max 0.017401924 RMS 0.004319940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022478529 RMS 0.003025922 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.04D-02 DEPred=-1.55D-02 R= 6.72D-01 TightC=F SS= 1.41D+00 RLast= 7.49D-01 DXNew= 1.4270D+00 2.2455D+00 Trust test= 6.72D-01 RLast= 7.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00231 0.01505 0.02507 0.02683 Eigenvalues --- 0.02693 0.03048 0.03247 0.03559 0.03833 Eigenvalues --- 0.04971 0.05232 0.05939 0.09390 0.10435 Eigenvalues --- 0.12956 0.13198 0.15619 0.15907 0.15993 Eigenvalues --- 0.15999 0.16003 0.16304 0.20189 0.21258 Eigenvalues --- 0.21892 0.22157 0.22488 0.26155 0.36402 Eigenvalues --- 0.37141 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37294 0.37346 0.47208 Eigenvalues --- 0.52736 0.54061 RFO step: Lambda=-3.92128192D-03 EMin= 2.29241124D-03 Quartic linear search produced a step of -0.05166. Iteration 1 RMS(Cart)= 0.07257592 RMS(Int)= 0.00261405 Iteration 2 RMS(Cart)= 0.00290036 RMS(Int)= 0.00027253 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00027252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05544 0.00067 0.00022 0.00073 0.00095 2.05640 R2 2.05235 0.00064 0.00041 0.00055 0.00095 2.05330 R3 2.51245 0.00475 0.00184 0.00150 0.00334 2.51580 R4 2.06129 0.00061 0.00031 0.00034 0.00065 2.06194 R5 2.85236 -0.00192 -0.00082 0.00290 0.00208 2.85444 R6 2.07139 0.00072 -0.00023 0.00343 0.00320 2.07459 R7 2.08084 -0.00102 0.00024 -0.00282 -0.00258 2.07825 R8 3.02076 -0.02248 -0.00709 -0.10033 -0.10742 2.91334 R9 2.07418 0.00056 0.00058 0.00026 0.00083 2.07502 R10 2.06959 0.00121 0.00026 0.00316 0.00343 2.07301 R11 2.84263 -0.00069 0.00176 -0.00288 -0.00112 2.84151 R12 2.05810 0.00178 0.00081 0.00191 0.00272 2.06082 R13 2.51489 0.00331 0.00053 0.00480 0.00533 2.52023 R14 2.05197 0.00079 0.00010 0.00215 0.00225 2.05422 R15 2.05518 0.00060 0.00029 0.00044 0.00073 2.05591 A1 2.02962 0.00012 -0.00002 0.00274 0.00180 2.03142 A2 2.11625 0.00073 0.00059 0.00218 0.00186 2.11811 A3 2.13503 -0.00073 -0.00065 0.00018 -0.00139 2.13363 A4 2.09759 -0.00292 -0.00108 -0.01595 -0.01768 2.07991 A5 2.17021 0.00209 -0.00182 0.01811 0.01565 2.18585 A6 2.01097 0.00101 -0.00030 0.00736 0.00642 2.01740 A7 1.90506 0.00215 0.00316 0.00731 0.01043 1.91549 A8 1.91408 0.00133 -0.00147 0.00501 0.00363 1.91771 A9 1.97553 -0.00154 -0.00105 -0.00263 -0.00361 1.97192 A10 1.84981 0.00072 0.00197 0.00153 0.00343 1.85324 A11 1.92743 -0.00166 -0.00004 -0.01172 -0.01176 1.91567 A12 1.88764 -0.00086 -0.00267 0.00079 -0.00180 1.88585 A13 1.89950 -0.00149 -0.00204 -0.00064 -0.00265 1.89685 A14 1.90756 -0.00108 -0.00159 0.00458 0.00293 1.91049 A15 1.94744 0.00098 -0.00151 0.01393 0.01240 1.95984 A16 1.86879 0.00059 0.00080 -0.00178 -0.00088 1.86792 A17 1.92703 0.00020 0.00192 -0.01368 -0.01169 1.91535 A18 1.91174 0.00075 0.00228 -0.00290 -0.00065 1.91109 A19 2.01137 0.00109 0.00059 0.00341 0.00393 2.01531 A20 2.18857 -0.00039 0.00112 -0.00498 -0.00393 2.18463 A21 2.08184 -0.00066 -0.00178 0.00277 0.00091 2.08275 A22 2.12134 0.00075 -0.00028 0.00637 0.00609 2.12744 A23 2.12932 -0.00073 -0.00025 -0.00459 -0.00485 2.12447 A24 2.03246 -0.00002 0.00054 -0.00178 -0.00125 2.03121 D1 -3.08567 -0.00098 0.01836 -0.06245 -0.04368 -3.12935 D2 -0.04987 0.00124 0.00299 0.05161 0.05418 0.00431 D3 0.13124 -0.00300 0.01947 -0.14646 -0.12656 0.00468 D4 -3.11614 -0.00078 0.00410 -0.03240 -0.02871 3.13834 D5 -0.12644 -0.00184 0.00542 0.03974 0.04484 -0.08160 D6 1.89301 0.00098 0.00877 0.04849 0.05701 1.95001 D7 -2.28061 -0.00021 0.00384 0.05131 0.05486 -2.22575 D8 2.91409 0.00006 -0.00941 0.14738 0.13822 3.05231 D9 -1.34965 0.00287 -0.00606 0.15612 0.15039 -1.19926 D10 0.75992 0.00169 -0.01099 0.15894 0.14824 0.90816 D11 0.86529 0.00022 0.00054 0.05845 0.05902 0.92431 D12 -1.17013 0.00095 0.00150 0.05838 0.05993 -1.11020 D13 2.99605 0.00010 0.00066 0.04988 0.05055 3.04660 D14 -1.27652 -0.00024 -0.00280 0.05958 0.05678 -1.21974 D15 2.97125 0.00049 -0.00184 0.05952 0.05769 3.02894 D16 0.85424 -0.00036 -0.00268 0.05102 0.04831 0.90255 D17 2.98976 0.00029 -0.00361 0.06365 0.06001 3.04977 D18 0.95434 0.00102 -0.00266 0.06359 0.06092 1.01526 D19 -1.16267 0.00017 -0.00349 0.05508 0.05154 -1.11113 D20 -1.08632 -0.00012 0.00130 -0.00851 -0.00721 -1.09353 D21 1.99765 0.00066 -0.00002 0.01626 0.01626 2.01392 D22 1.02850 -0.00121 -0.00102 -0.00933 -0.01034 1.01816 D23 -2.17072 -0.00043 -0.00234 0.01544 0.01313 -2.15758 D24 3.08229 0.00008 0.00279 -0.02142 -0.01868 3.06361 D25 -0.11692 0.00086 0.00147 0.00335 0.00479 -0.11213 D26 -3.09579 -0.00096 0.00776 -0.03091 -0.02313 -3.11892 D27 0.05831 -0.00100 0.00763 -0.03070 -0.02305 0.03526 D28 -0.01396 -0.00010 0.00650 -0.00521 0.00127 -0.01269 D29 3.14015 -0.00013 0.00637 -0.00501 0.00134 3.14149 Item Value Threshold Converged? Maximum Force 0.022479 0.000450 NO RMS Force 0.003026 0.000300 NO Maximum Displacement 0.217630 0.001800 NO RMS Displacement 0.072652 0.001200 NO Predicted change in Energy=-2.300533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.087427 2.777809 -0.414046 2 1 0 -5.771503 1.940242 -1.032794 3 1 0 -7.153909 2.862908 -0.224345 4 6 0 -5.205895 3.641239 0.085708 5 1 0 -5.560979 4.461678 0.711295 6 6 0 -3.712026 3.585158 -0.130701 7 1 0 -3.452383 2.678550 -0.692723 8 1 0 -3.392237 4.433667 -0.752994 9 6 0 -2.910991 3.629599 1.185779 10 1 0 -3.288166 2.843870 1.853674 11 1 0 -3.085888 4.589149 1.687839 12 6 0 -1.435937 3.441523 0.962512 13 1 0 -1.144916 2.480915 0.536119 14 6 0 -0.498711 4.357744 1.209009 15 1 0 0.553253 4.171757 1.007887 16 1 0 -0.745416 5.328563 1.633581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088198 0.000000 3 H 1.086559 1.848228 0.000000 4 C 1.331302 2.112900 2.120540 0.000000 5 H 2.092596 3.073078 2.443136 1.091130 0.000000 6 C 2.524802 2.785851 3.518092 1.510504 2.212662 7 H 2.651598 2.457451 3.735594 2.146516 3.097901 8 H 3.181321 3.457798 4.110588 2.149586 2.616940 9 C 3.657148 3.994812 4.536366 2.544971 2.817788 10 H 3.603163 3.913465 4.388905 2.727487 3.014633 11 H 4.087556 4.650922 4.815096 2.821310 2.663825 12 C 4.896099 5.003221 5.868443 3.875726 4.256736 13 H 5.041763 4.915193 6.068955 4.247443 4.843111 14 C 6.030277 6.218708 6.969985 4.892112 5.087738 15 H 6.932793 7.010462 7.914027 5.856591 6.128284 16 H 6.263881 6.622071 7.113376 5.013866 4.979131 6 7 8 9 10 6 C 0.000000 7 H 1.097826 0.000000 8 H 1.099764 1.757181 0.000000 9 C 1.541672 2.174021 2.153361 0.000000 10 H 2.160303 2.557037 3.054997 1.098051 0.000000 11 H 2.169593 3.074375 2.464892 1.096991 1.764771 12 C 2.529096 2.718085 2.784676 1.503664 2.140586 13 H 2.872987 2.621739 3.244303 2.204666 2.541891 14 C 3.566105 3.893642 3.496814 2.519886 3.238590 15 H 4.453436 4.600746 4.328532 3.510921 4.151523 16 H 3.866902 4.445439 3.674540 2.788677 3.561982 11 12 13 14 15 11 H 0.000000 12 C 2.136699 0.000000 13 H 3.088443 1.090538 0.000000 14 C 2.641270 1.333647 2.095912 0.000000 15 H 3.725574 2.119476 2.442395 1.087047 0.000000 16 H 2.455094 2.118508 3.077844 1.087941 1.848306 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 3.015888 -0.240219 -0.092336 2 1 0 3.042730 -1.328084 -0.090035 3 1 0 3.953975 0.265610 -0.303854 4 6 0 1.887468 0.425451 0.144127 5 1 0 1.898832 1.516292 0.121701 6 6 0 0.548222 -0.207062 0.440725 7 1 0 0.625206 -1.298433 0.350152 8 1 0 0.262164 -0.005446 1.483319 9 6 0 -0.578978 0.313560 -0.473127 10 1 0 -0.262920 0.203615 -1.518945 11 1 0 -0.729102 1.385359 -0.293967 12 6 0 -1.874294 -0.418097 -0.254406 13 1 0 -1.854408 -1.484710 -0.480709 14 6 0 -2.995071 0.128687 0.218352 15 1 0 -3.897748 -0.456340 0.375158 16 1 0 -3.058141 1.188218 0.457167 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4572812 1.3317246 1.3096657 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 211.5166018367 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= 3.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998662 0.051688 0.001176 0.001070 Ang= 5.93 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611366742 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0102 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 -0.000623329 -0.002408310 -0.000324857 2 1 -0.000248127 -0.000204148 -0.000405354 3 1 -0.000108048 0.000534829 0.000065752 4 6 0.004373586 0.001549769 0.000456209 5 1 -0.000330956 0.000754065 -0.000206585 6 6 -0.003691829 -0.000290931 -0.001847782 7 1 -0.000658847 -0.000403439 -0.000103692 8 1 -0.000195967 0.000361691 0.000004255 9 6 0.001610034 0.000568851 0.001218823 10 1 -0.000411545 -0.000724419 0.000632361 11 1 -0.000695206 0.000100551 0.000938001 12 6 -0.000151806 0.001558957 -0.000523857 13 1 0.000855458 -0.000593497 -0.000183771 14 6 0.000675773 -0.001096495 0.000316446 15 1 -0.000086324 -0.000097717 0.000100268 16 1 -0.000312866 0.000390242 -0.000136217 ------------------------------------------------------------------- Cartesian Forces: Max 0.004373586 RMS 0.001118008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003080779 RMS 0.000689072 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 Update second derivatives using D2CorX and points 5 6 DE= -2.10D-03 DEPred=-2.30D-03 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 2.4000D+00 1.1108D+00 Trust test= 9.14D-01 RLast= 3.70D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00234 0.01497 0.02627 0.02687 Eigenvalues --- 0.02696 0.03016 0.03251 0.03560 0.03866 Eigenvalues --- 0.04896 0.05269 0.05915 0.09332 0.10576 Eigenvalues --- 0.12908 0.13262 0.15536 0.15974 0.16000 Eigenvalues --- 0.16002 0.16036 0.16371 0.20963 0.21298 Eigenvalues --- 0.21898 0.22047 0.23917 0.25528 0.36463 Eigenvalues --- 0.37125 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37288 0.37355 0.47289 Eigenvalues --- 0.52036 0.54137 RFO step: Lambda=-5.46022736D-04 EMin= 2.29432774D-03 Quartic linear search produced a step of 0.00905. Iteration 1 RMS(Cart)= 0.07969451 RMS(Int)= 0.00266577 Iteration 2 RMS(Cart)= 0.00384601 RMS(Int)= 0.00001168 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00001115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05640 0.00032 0.00001 0.00104 0.00105 2.05744 R2 2.05330 0.00016 0.00001 0.00059 0.00060 2.05390 R3 2.51580 0.00225 0.00003 0.00473 0.00476 2.52055 R4 2.06194 0.00056 0.00001 0.00173 0.00174 2.06368 R5 2.85444 -0.00308 0.00002 -0.01447 -0.01445 2.83999 R6 2.07459 0.00023 0.00003 0.00067 0.00070 2.07529 R7 2.07825 0.00022 -0.00002 0.00065 0.00063 2.07888 R8 2.91334 0.00279 -0.00097 0.01111 0.01014 2.92347 R9 2.07502 0.00104 0.00001 0.00302 0.00302 2.07804 R10 2.07301 0.00063 0.00003 0.00184 0.00187 2.07489 R11 2.84151 0.00100 -0.00001 0.00344 0.00343 2.84494 R12 2.06082 0.00082 0.00002 0.00259 0.00262 2.06343 R13 2.52023 -0.00031 0.00005 -0.00047 -0.00042 2.51981 R14 2.05422 -0.00009 0.00002 -0.00013 -0.00011 2.05411 R15 2.05591 0.00037 0.00001 0.00118 0.00118 2.05709 A1 2.03142 0.00008 0.00002 0.00048 0.00046 2.03188 A2 2.11811 0.00077 0.00002 0.00522 0.00520 2.12331 A3 2.13363 -0.00085 -0.00001 -0.00561 -0.00566 2.12798 A4 2.07991 -0.00009 -0.00016 -0.00057 -0.00075 2.07916 A5 2.18585 -0.00001 0.00014 0.00002 0.00015 2.18600 A6 2.01740 0.00010 0.00006 0.00059 0.00063 2.01803 A7 1.91549 -0.00014 0.00009 -0.00129 -0.00119 1.91430 A8 1.91771 -0.00031 0.00003 -0.00344 -0.00341 1.91431 A9 1.97192 -0.00025 -0.00003 -0.00280 -0.00283 1.96909 A10 1.85324 0.00014 0.00003 0.00483 0.00486 1.85810 A11 1.91567 0.00020 -0.00011 0.00121 0.00110 1.91677 A12 1.88585 0.00038 -0.00002 0.00200 0.00198 1.88782 A13 1.89685 -0.00036 -0.00002 -0.00428 -0.00430 1.89254 A14 1.91049 0.00009 0.00003 0.00102 0.00103 1.91152 A15 1.95984 0.00048 0.00011 0.00232 0.00243 1.96227 A16 1.86792 -0.00023 -0.00001 -0.00431 -0.00432 1.86360 A17 1.91535 0.00001 -0.00011 0.00102 0.00092 1.91626 A18 1.91109 -0.00002 -0.00001 0.00384 0.00383 1.91492 A19 2.01531 0.00046 0.00004 0.00363 0.00365 2.01896 A20 2.18463 0.00042 -0.00004 0.00196 0.00191 2.18654 A21 2.08275 -0.00088 0.00001 -0.00530 -0.00531 2.07744 A22 2.12744 0.00003 0.00006 0.00016 0.00021 2.12765 A23 2.12447 -0.00022 -0.00004 -0.00129 -0.00134 2.12313 A24 2.03121 0.00019 -0.00001 0.00120 0.00118 2.03239 D1 -3.12935 -0.00026 -0.00040 -0.00953 -0.00992 -3.13927 D2 0.00431 -0.00016 0.00049 -0.00304 -0.00255 0.00176 D3 0.00468 0.00018 -0.00115 0.00602 0.00488 0.00956 D4 3.13834 0.00028 -0.00026 0.01251 0.01225 -3.13260 D5 -0.08160 0.00029 0.00041 0.10733 0.10774 0.02614 D6 1.95001 0.00020 0.00052 0.11044 0.11095 2.06096 D7 -2.22575 0.00030 0.00050 0.10868 0.10918 -2.11658 D8 3.05231 0.00039 0.00125 0.11362 0.11488 -3.11600 D9 -1.19926 0.00030 0.00136 0.11673 0.11809 -1.08117 D10 0.90816 0.00040 0.00134 0.11497 0.11631 1.02447 D11 0.92431 0.00010 0.00053 0.08134 0.08188 1.00619 D12 -1.11020 0.00053 0.00054 0.08835 0.08889 -1.02131 D13 3.04660 0.00017 0.00046 0.08119 0.08164 3.12824 D14 -1.21974 0.00030 0.00051 0.08408 0.08459 -1.13515 D15 3.02894 0.00073 0.00052 0.09108 0.09161 3.12055 D16 0.90255 0.00037 0.00044 0.08392 0.08436 0.98691 D17 3.04977 -0.00018 0.00054 0.07659 0.07713 3.12690 D18 1.01526 0.00025 0.00055 0.08360 0.08414 1.09941 D19 -1.11113 -0.00011 0.00047 0.07644 0.07690 -1.03423 D20 -1.09353 0.00008 -0.00007 -0.00032 -0.00040 -1.09393 D21 2.01392 0.00039 0.00015 0.00940 0.00956 2.02348 D22 1.01816 -0.00005 -0.00009 -0.00350 -0.00360 1.01455 D23 -2.15758 0.00026 0.00012 0.00623 0.00636 -2.15123 D24 3.06361 -0.00033 -0.00017 -0.00588 -0.00606 3.05755 D25 -0.11213 -0.00002 0.00004 0.00385 0.00390 -0.10823 D26 -3.11892 -0.00028 -0.00021 -0.00796 -0.00816 -3.12708 D27 0.03526 -0.00044 -0.00021 -0.01461 -0.01480 0.02046 D28 -0.01269 0.00007 0.00001 0.00228 0.00228 -0.01041 D29 3.14149 -0.00009 0.00001 -0.00437 -0.00437 3.13712 Item Value Threshold Converged? Maximum Force 0.003081 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.274255 0.001800 NO RMS Displacement 0.080681 0.001200 NO Predicted change in Energy=-3.141363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.093094 2.786516 -0.355837 2 1 0 -5.803515 1.881703 -0.887664 3 1 0 -7.156746 2.924761 -0.180233 4 6 0 -5.189301 3.679549 0.050024 5 1 0 -5.525551 4.571930 0.582156 6 6 0 -3.705534 3.569694 -0.161987 7 1 0 -3.479222 2.654904 -0.725878 8 1 0 -3.356165 4.410734 -0.779079 9 6 0 -2.907668 3.579898 1.163390 10 1 0 -3.264101 2.749694 1.790245 11 1 0 -3.120991 4.506206 1.712947 12 6 0 -1.424179 3.450959 0.941819 13 1 0 -1.094731 2.520948 0.474018 14 6 0 -0.516620 4.379636 1.245003 15 1 0 0.542464 4.233618 1.048634 16 1 0 -0.798178 5.323623 1.708242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088753 0.000000 3 H 1.086878 1.849233 0.000000 4 C 1.333819 2.118671 2.119803 0.000000 5 H 2.095146 3.078141 2.440328 1.092050 0.000000 6 C 2.520196 2.788807 3.511002 1.502857 2.206964 7 H 2.643214 2.454863 3.727564 2.139226 3.094092 8 H 3.210608 3.520982 4.124458 2.140662 2.566161 9 C 3.617243 3.934034 4.504353 2.540741 2.859244 10 H 3.551088 3.791204 4.366477 2.756700 3.145502 11 H 4.008814 4.565865 4.729949 2.779672 2.657991 12 C 4.891233 4.998816 5.864999 3.876041 4.266988 13 H 5.073738 4.943224 6.110576 4.276404 4.883686 14 C 6.016459 6.224082 6.945447 4.873606 5.056257 15 H 6.935219 7.039332 7.905761 5.844428 6.095315 16 H 6.223622 6.605978 7.053529 4.973392 4.917435 6 7 8 9 10 6 C 0.000000 7 H 1.098194 0.000000 8 H 1.100096 1.760942 0.000000 9 C 1.547036 2.179822 2.159775 0.000000 10 H 2.162978 2.527081 3.060876 1.099651 0.000000 11 H 2.175804 3.082777 2.504918 1.097982 1.764027 12 C 2.537138 2.763715 2.759570 1.505476 2.144042 13 H 2.884556 2.672731 3.202441 2.209830 2.547733 14 C 3.578379 3.954249 3.487246 2.522568 3.240779 15 H 4.466753 4.670673 4.309433 3.513392 4.152343 16 H 3.876435 4.498333 3.682856 2.790589 3.565475 11 12 13 14 15 11 H 0.000000 12 C 2.141812 0.000000 13 H 3.095468 1.091922 0.000000 14 C 2.649101 1.333425 2.093645 0.000000 15 H 3.733165 2.119350 2.437997 1.086987 0.000000 16 H 2.462449 2.118053 3.076725 1.088566 1.849463 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 3.004566 -0.213708 -0.117910 2 1 0 3.042916 -1.301528 -0.141532 3 1 0 3.935026 0.307621 -0.327110 4 6 0 1.876533 0.441092 0.161104 5 1 0 1.884428 1.533065 0.171422 6 6 0 0.554327 -0.202269 0.471650 7 1 0 0.663033 -1.295012 0.460519 8 1 0 0.240276 0.069394 1.490367 9 6 0 -0.564919 0.223604 -0.507760 10 1 0 -0.248865 -0.032257 -1.529463 11 1 0 -0.684053 1.314663 -0.476748 12 6 0 -1.880744 -0.439947 -0.199922 13 1 0 -1.893013 -1.528490 -0.284871 14 6 0 -2.990634 0.191667 0.183784 15 1 0 -3.909653 -0.344925 0.405176 16 1 0 -3.024872 1.274830 0.286556 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2515541 1.3358447 1.3156293 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 211.5218962727 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= 3.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999188 0.040276 0.000196 0.000494 Ang= 4.62 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611675147 A.U. after 11 cycles NFock= 11 Conv=0.82D-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 0.000086490 0.000145453 0.000205872 2 1 0.000019196 0.000227064 -0.000019470 3 1 0.000057040 -0.000063520 0.000311054 4 6 -0.000853048 0.000160685 -0.000532186 5 1 -0.000270603 -0.000146707 -0.000107034 6 6 0.000281049 -0.000363445 -0.000559077 7 1 0.000102315 -0.000034278 0.000275835 8 1 0.000037667 0.000000997 0.000251903 9 6 0.001164837 -0.000006335 0.000031246 10 1 -0.000073781 0.000086194 -0.000097078 11 1 -0.000068623 -0.000096467 0.000083811 12 6 -0.000569990 0.000136284 -0.000238203 13 1 0.000040122 0.000038763 0.000122734 14 6 0.000147889 -0.000028199 0.000246111 15 1 -0.000099491 -0.000022905 -0.000009694 16 1 -0.000001069 -0.000033584 0.000034176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164837 RMS 0.000287307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000952492 RMS 0.000212145 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 6 7 DE= -3.08D-04 DEPred=-3.14D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 2.4000D+00 1.1255D+00 Trust test= 9.82D-01 RLast= 3.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00221 0.00234 0.01542 0.02632 0.02687 Eigenvalues --- 0.02736 0.02988 0.03248 0.03557 0.03889 Eigenvalues --- 0.04853 0.05237 0.05887 0.09362 0.10549 Eigenvalues --- 0.12873 0.13261 0.15411 0.15978 0.15996 Eigenvalues --- 0.16001 0.16072 0.16401 0.20972 0.21398 Eigenvalues --- 0.21867 0.22073 0.24593 0.25825 0.36649 Eigenvalues --- 0.37113 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37243 0.37287 0.37350 0.47400 Eigenvalues --- 0.52392 0.54227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-9.10587051D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12960 -0.12960 Iteration 1 RMS(Cart)= 0.02621945 RMS(Int)= 0.00026350 Iteration 2 RMS(Cart)= 0.00045551 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05744 -0.00017 0.00014 -0.00059 -0.00046 2.05699 R2 2.05390 -0.00001 0.00008 -0.00015 -0.00007 2.05383 R3 2.52055 -0.00047 0.00062 -0.00148 -0.00086 2.51969 R4 2.06368 -0.00009 0.00023 -0.00038 -0.00016 2.06352 R5 2.83999 0.00095 -0.00187 0.00484 0.00296 2.84295 R6 2.07529 -0.00009 0.00009 -0.00032 -0.00023 2.07506 R7 2.07888 -0.00013 0.00008 -0.00048 -0.00040 2.07848 R8 2.92347 0.00043 0.00131 0.00103 0.00235 2.92582 R9 2.07804 -0.00010 0.00039 -0.00057 -0.00018 2.07786 R10 2.07489 -0.00003 0.00024 -0.00026 -0.00002 2.07487 R11 2.84494 -0.00051 0.00044 -0.00144 -0.00100 2.84394 R12 2.06343 -0.00007 0.00034 -0.00048 -0.00014 2.06330 R13 2.51981 0.00003 -0.00005 -0.00005 -0.00011 2.51970 R14 2.05411 -0.00009 -0.00001 -0.00032 -0.00033 2.05378 R15 2.05709 -0.00001 0.00015 -0.00013 0.00002 2.05711 A1 2.03188 0.00012 0.00006 0.00080 0.00086 2.03273 A2 2.12331 -0.00004 0.00067 -0.00052 0.00015 2.12346 A3 2.12798 -0.00008 -0.00073 -0.00025 -0.00099 2.12699 A4 2.07916 -0.00044 -0.00010 -0.00262 -0.00275 2.07641 A5 2.18600 0.00023 0.00002 0.00116 0.00115 2.18715 A6 2.01803 0.00020 0.00008 0.00145 0.00151 2.01953 A7 1.91430 0.00016 -0.00015 0.00100 0.00084 1.91514 A8 1.91431 0.00001 -0.00044 0.00161 0.00117 1.91548 A9 1.96909 0.00003 -0.00037 -0.00017 -0.00054 1.96855 A10 1.85810 0.00013 0.00063 0.00189 0.00251 1.86061 A11 1.91677 -0.00027 0.00014 -0.00339 -0.00325 1.91352 A12 1.88782 -0.00006 0.00026 -0.00082 -0.00056 1.88726 A13 1.89254 -0.00033 -0.00056 -0.00291 -0.00347 1.88907 A14 1.91152 -0.00001 0.00013 0.00052 0.00065 1.91216 A15 1.96227 0.00050 0.00031 0.00280 0.00311 1.96538 A16 1.86360 0.00003 -0.00056 -0.00107 -0.00164 1.86196 A17 1.91626 -0.00004 0.00012 0.00015 0.00028 1.91654 A18 1.91492 -0.00016 0.00050 0.00028 0.00077 1.91569 A19 2.01896 0.00006 0.00047 0.00027 0.00073 2.01969 A20 2.18654 0.00000 0.00025 -0.00028 -0.00004 2.18650 A21 2.07744 -0.00005 -0.00069 0.00012 -0.00058 2.07686 A22 2.12765 -0.00005 0.00003 -0.00040 -0.00037 2.12728 A23 2.12313 0.00002 -0.00017 0.00028 0.00011 2.12324 A24 2.03239 0.00004 0.00015 0.00011 0.00026 2.03265 D1 -3.13927 -0.00001 -0.00129 0.00106 -0.00024 -3.13951 D2 0.00176 -0.00021 -0.00033 -0.01445 -0.01477 -0.01301 D3 0.00956 -0.00016 0.00063 -0.00536 -0.00474 0.00482 D4 -3.13260 -0.00037 0.00159 -0.02087 -0.01927 3.13132 D5 0.02614 0.00002 0.01396 0.02872 0.04269 0.06883 D6 2.06096 0.00027 0.01438 0.03251 0.04690 2.10786 D7 -2.11658 0.00023 0.01415 0.03249 0.04664 -2.06993 D8 -3.11600 -0.00019 0.01489 0.01370 0.02858 -3.08742 D9 -1.08117 0.00007 0.01530 0.01749 0.03279 -1.04838 D10 1.02447 0.00003 0.01507 0.01746 0.03253 1.05700 D11 1.00619 -0.00002 0.01061 0.00669 0.01730 1.02349 D12 -1.02131 0.00014 0.01152 0.00931 0.02084 -1.00047 D13 3.12824 0.00002 0.01058 0.00668 0.01726 -3.13769 D14 -1.13515 -0.00005 0.01096 0.00800 0.01897 -1.11618 D15 3.12055 0.00011 0.01187 0.01063 0.02250 -3.14014 D16 0.98691 -0.00001 0.01093 0.00799 0.01892 1.00583 D17 3.12690 -0.00003 0.01000 0.00804 0.01804 -3.13825 D18 1.09941 0.00014 0.01090 0.01067 0.02157 1.12098 D19 -1.03423 0.00002 0.00997 0.00803 0.01799 -1.01624 D20 -1.09393 0.00012 -0.00005 0.00141 0.00135 -1.09257 D21 2.02348 0.00026 0.00124 0.00638 0.00762 2.03110 D22 1.01455 0.00000 -0.00047 -0.00033 -0.00080 1.01376 D23 -2.15123 0.00014 0.00082 0.00465 0.00547 -2.14575 D24 3.05755 -0.00009 -0.00079 -0.00137 -0.00216 3.05538 D25 -0.10823 0.00006 0.00051 0.00360 0.00410 -0.10413 D26 -3.12708 -0.00007 -0.00106 -0.00400 -0.00505 -3.13213 D27 0.02046 -0.00004 -0.00192 -0.00239 -0.00431 0.01616 D28 -0.01041 0.00009 0.00030 0.00113 0.00142 -0.00899 D29 3.13712 0.00012 -0.00057 0.00274 0.00217 3.13929 Item Value Threshold Converged? Maximum Force 0.000952 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.092250 0.001800 NO RMS Displacement 0.026351 0.001200 NO Predicted change in Energy=-2.750021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.094350 2.786599 -0.333335 2 1 0 -5.810218 1.865415 -0.838848 3 1 0 -7.155306 2.928315 -0.144890 4 6 0 -5.187285 3.693151 0.031706 5 1 0 -5.521121 4.601113 0.538215 6 6 0 -3.702610 3.571402 -0.178566 7 1 0 -3.481907 2.654918 -0.741694 8 1 0 -3.344002 4.411126 -0.791760 9 6 0 -2.906894 3.570343 1.149592 10 1 0 -3.261694 2.729290 1.762596 11 1 0 -3.129642 4.486488 1.712268 12 6 0 -1.421990 3.453800 0.934299 13 1 0 -1.083432 2.532578 0.455902 14 6 0 -0.521383 4.381207 1.260936 15 1 0 0.539861 4.242506 1.072031 16 1 0 -0.811159 5.316119 1.737350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088510 0.000000 3 H 1.086840 1.849485 0.000000 4 C 1.333364 2.118143 2.118789 0.000000 5 H 2.093001 3.076349 2.436277 1.091967 0.000000 6 C 2.521962 2.790767 3.512237 1.504426 2.209313 7 H 2.647444 2.460445 3.731592 2.141119 3.095842 8 H 3.227020 3.544727 4.140436 2.142726 2.558276 9 C 3.601833 3.910238 4.487414 2.542623 2.875839 10 H 3.524223 3.742828 4.340314 2.762772 3.179283 11 H 3.982914 4.534722 4.699245 2.772646 2.666591 12 C 4.887024 4.992351 5.857618 3.879357 4.275054 13 H 5.079047 4.946109 6.114345 4.285846 4.896804 14 C 6.011858 6.221743 6.935141 4.873917 5.056487 15 H 6.935955 7.044538 7.900859 5.846731 6.095003 16 H 6.212754 6.598087 7.035100 4.969278 4.912525 6 7 8 9 10 6 C 0.000000 7 H 1.098073 0.000000 8 H 1.099882 1.762325 0.000000 9 C 1.548279 2.178440 2.160283 0.000000 10 H 2.161405 2.515053 3.059425 1.099558 0.000000 11 H 2.177367 3.082315 2.514316 1.097972 1.762871 12 C 2.540379 2.773161 2.754974 1.504950 2.143712 13 H 2.888217 2.683632 3.193083 2.209791 2.547738 14 C 3.584432 3.969295 3.490219 2.522015 3.238796 15 H 4.473581 4.688778 4.311210 3.512540 4.149521 16 H 3.882687 4.512265 3.691978 2.790215 3.563347 11 12 13 14 15 11 H 0.000000 12 C 2.141905 0.000000 13 H 3.095674 1.091849 0.000000 14 C 2.649114 1.333367 2.093181 0.000000 15 H 3.732919 2.118935 2.436913 1.086812 0.000000 16 H 2.462576 2.118074 3.076417 1.088577 1.849472 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999247 -0.207588 -0.134113 2 1 0 3.037671 -1.295050 -0.162471 3 1 0 3.923371 0.315929 -0.364649 4 6 0 1.877400 0.445457 0.170601 5 1 0 1.888040 1.537289 0.184127 6 6 0 0.555579 -0.198354 0.489340 7 1 0 0.668851 -1.290488 0.502705 8 1 0 0.232313 0.096492 1.498451 9 6 0 -0.560149 0.196849 -0.508725 10 1 0 -0.240183 -0.100322 -1.517853 11 1 0 -0.671303 1.289098 -0.522180 12 6 0 -1.881756 -0.445120 -0.182991 13 1 0 -1.902156 -1.535916 -0.226386 14 6 0 -2.990763 0.208777 0.163982 15 1 0 -3.915581 -0.312552 0.396547 16 1 0 -3.018371 1.295395 0.223150 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1610834 1.3366936 1.3171064 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 211.5033996595 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= 3.47D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.012146 0.000121 0.000252 Ang= 1.39 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611700573 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 -0.000069801 -0.000176571 0.000060352 2 1 0.000010349 -0.000003048 -0.000002610 3 1 -0.000018788 0.000058914 -0.000112258 4 6 0.000240247 0.000080779 0.000357016 5 1 0.000029517 -0.000037437 -0.000022133 6 6 0.000004004 0.000031419 -0.000520081 7 1 0.000000774 0.000022138 0.000079309 8 1 -0.000035454 -0.000065322 0.000077933 9 6 0.000168208 0.000033170 0.000029448 10 1 0.000014563 0.000043357 0.000048402 11 1 0.000046864 0.000032067 -0.000052201 12 6 -0.000483092 -0.000087041 -0.000129363 13 1 -0.000003898 0.000027241 -0.000018642 14 6 0.000075288 0.000065870 0.000256828 15 1 0.000014296 0.000016250 -0.000075563 16 1 0.000006923 -0.000041788 0.000023563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520081 RMS 0.000138782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391738 RMS 0.000091806 Search for a local minimum. Step number 8 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 6 7 8 DE= -2.54D-05 DEPred=-2.75D-05 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.4000D+00 3.4686D-01 Trust test= 9.25D-01 RLast= 1.16D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00205 0.00251 0.01632 0.02665 0.02672 Eigenvalues --- 0.02792 0.02959 0.03229 0.03522 0.03909 Eigenvalues --- 0.04794 0.05195 0.05901 0.09257 0.10577 Eigenvalues --- 0.12836 0.13237 0.15371 0.15979 0.15994 Eigenvalues --- 0.16002 0.16070 0.16402 0.20988 0.21353 Eigenvalues --- 0.21886 0.22071 0.24609 0.26416 0.36679 Eigenvalues --- 0.37094 0.37195 0.37229 0.37230 0.37230 Eigenvalues --- 0.37231 0.37263 0.37300 0.37363 0.47399 Eigenvalues --- 0.52605 0.54220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.46432087D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91077 0.11384 -0.02461 Iteration 1 RMS(Cart)= 0.00397434 RMS(Int)= 0.00000460 Iteration 2 RMS(Cart)= 0.00000983 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00001 0.00007 -0.00011 -0.00004 2.05695 R2 2.05383 0.00001 0.00002 -0.00002 0.00000 2.05383 R3 2.51969 0.00015 0.00019 0.00012 0.00031 2.52000 R4 2.06352 -0.00005 0.00006 -0.00022 -0.00016 2.06336 R5 2.84295 -0.00016 -0.00062 0.00039 -0.00023 2.84272 R6 2.07506 -0.00006 0.00004 -0.00024 -0.00021 2.07485 R7 2.07848 -0.00010 0.00005 -0.00038 -0.00032 2.07815 R8 2.92582 -0.00001 0.00004 0.00066 0.00070 2.92652 R9 2.07786 -0.00001 0.00009 -0.00014 -0.00005 2.07781 R10 2.07487 -0.00001 0.00005 -0.00009 -0.00004 2.07482 R11 2.84394 -0.00039 0.00017 -0.00120 -0.00103 2.84292 R12 2.06330 -0.00002 0.00008 -0.00012 -0.00005 2.06325 R13 2.51970 0.00014 0.00000 0.00030 0.00030 2.52000 R14 2.05378 0.00003 0.00003 -0.00001 0.00002 2.05379 R15 2.05711 -0.00003 0.00003 -0.00011 -0.00008 2.05703 A1 2.03273 0.00001 -0.00007 0.00021 0.00014 2.03287 A2 2.12346 -0.00001 0.00011 -0.00016 -0.00005 2.12341 A3 2.12699 0.00001 -0.00005 -0.00005 -0.00010 2.12689 A4 2.07641 0.00004 0.00023 -0.00030 -0.00007 2.07634 A5 2.18715 -0.00006 -0.00010 -0.00023 -0.00032 2.18683 A6 2.01953 0.00001 -0.00012 0.00054 0.00042 2.01996 A7 1.91514 0.00012 -0.00010 0.00047 0.00037 1.91550 A8 1.91548 0.00013 -0.00019 0.00088 0.00069 1.91617 A9 1.96855 -0.00039 -0.00002 -0.00189 -0.00191 1.96663 A10 1.86061 -0.00003 -0.00010 0.00109 0.00099 1.86159 A11 1.91352 0.00007 0.00032 -0.00082 -0.00051 1.91302 A12 1.88726 0.00011 0.00010 0.00044 0.00054 1.88779 A13 1.88907 -0.00003 0.00020 -0.00086 -0.00065 1.88842 A14 1.91216 0.00005 -0.00003 0.00054 0.00051 1.91267 A15 1.96538 0.00002 -0.00022 0.00063 0.00042 1.96580 A16 1.86196 0.00001 0.00004 -0.00009 -0.00005 1.86191 A17 1.91654 -0.00002 0.00000 -0.00030 -0.00030 1.91624 A18 1.91569 -0.00003 0.00003 0.00002 0.00005 1.91574 A19 2.01969 0.00002 0.00002 0.00013 0.00015 2.01984 A20 2.18650 -0.00003 0.00005 -0.00009 -0.00004 2.18646 A21 2.07686 0.00001 -0.00008 -0.00001 -0.00009 2.07678 A22 2.12728 -0.00001 0.00004 -0.00015 -0.00011 2.12717 A23 2.12324 0.00000 -0.00004 0.00000 -0.00004 2.12319 A24 2.03265 0.00001 0.00001 0.00015 0.00016 2.03281 D1 -3.13951 -0.00002 -0.00022 -0.00135 -0.00157 -3.14108 D2 -0.01301 0.00002 0.00126 -0.00014 0.00111 -0.01190 D3 0.00482 0.00009 0.00054 0.00138 0.00193 0.00675 D4 3.13132 0.00013 0.00202 0.00259 0.00461 3.13593 D5 0.06883 -0.00009 -0.00116 0.00270 0.00154 0.07037 D6 2.10786 0.00003 -0.00145 0.00482 0.00336 2.11123 D7 -2.06993 0.00000 -0.00147 0.00473 0.00325 -2.06668 D8 -3.08742 -0.00005 0.00028 0.00387 0.00415 -3.08328 D9 -1.04838 0.00007 -0.00002 0.00598 0.00596 -1.04242 D10 1.05700 0.00005 -0.00004 0.00589 0.00585 1.06286 D11 1.02349 -0.00002 0.00047 -0.00412 -0.00365 1.01984 D12 -1.00047 -0.00004 0.00033 -0.00383 -0.00350 -1.00397 D13 -3.13769 -0.00005 0.00047 -0.00468 -0.00421 3.14129 D14 -1.11618 0.00004 0.00039 -0.00282 -0.00244 -1.11861 D15 -3.14014 0.00003 0.00025 -0.00253 -0.00229 3.14076 D16 1.00583 0.00002 0.00039 -0.00338 -0.00300 1.00284 D17 -3.13825 -0.00002 0.00029 -0.00392 -0.00363 3.14130 D18 1.12098 -0.00004 0.00015 -0.00363 -0.00349 1.11749 D19 -1.01624 -0.00005 0.00029 -0.00448 -0.00420 -1.02043 D20 -1.09257 0.00010 -0.00013 0.00227 0.00214 -1.09043 D21 2.03110 0.00013 -0.00044 0.00414 0.00370 2.03480 D22 1.01376 0.00006 -0.00002 0.00140 0.00138 1.01514 D23 -2.14575 0.00010 -0.00033 0.00327 0.00294 -2.14282 D24 3.05538 0.00004 0.00004 0.00113 0.00117 3.05655 D25 -0.10413 0.00008 -0.00027 0.00300 0.00273 -0.10140 D26 -3.13213 0.00004 0.00025 0.00110 0.00135 -3.13078 D27 0.01616 0.00002 0.00002 0.00044 0.00046 0.01662 D28 -0.00899 0.00008 -0.00007 0.00302 0.00295 -0.00604 D29 3.13929 0.00005 -0.00030 0.00237 0.00206 3.14136 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.010110 0.001800 NO RMS Displacement 0.003977 0.001200 NO Predicted change in Energy=-2.709081D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.092934 2.783422 -0.329951 2 1 0 -5.807203 1.861681 -0.833498 3 1 0 -7.154298 2.924731 -0.143503 4 6 0 -5.187432 3.693051 0.031904 5 1 0 -5.522987 4.602080 0.535174 6 6 0 -3.703026 3.574359 -0.181112 7 1 0 -3.481098 2.658395 -0.744392 8 1 0 -3.346361 4.415300 -0.793461 9 6 0 -2.907339 3.573062 1.147493 10 1 0 -3.263709 2.732611 1.760362 11 1 0 -3.128844 4.489523 1.710098 12 6 0 -1.423043 3.453899 0.933237 13 1 0 -1.085800 2.532682 0.453958 14 6 0 -0.520619 4.378553 1.263296 15 1 0 0.540345 4.238501 1.073772 16 1 0 -0.808785 5.312523 1.742426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088489 0.000000 3 H 1.086842 1.849549 0.000000 4 C 1.333528 2.118243 2.118879 0.000000 5 H 2.093035 3.076333 2.436243 1.091884 0.000000 6 C 2.521784 2.790418 3.512081 1.504303 2.209420 7 H 2.647466 2.460377 3.731541 2.141197 3.095886 8 H 3.228239 3.546592 4.140607 2.142992 2.556924 9 C 3.599221 3.906707 4.485941 2.541213 2.876704 10 H 3.518026 3.735771 4.335700 2.758754 3.178102 11 H 3.982262 4.533105 4.699861 2.772812 2.669276 12 C 4.883960 4.987721 5.855482 3.878172 4.276249 13 H 5.074325 4.939578 6.110428 4.283454 4.896696 14 C 6.011121 6.219257 6.935300 4.874975 5.060021 15 H 6.934558 7.041187 7.900335 5.847259 6.098055 16 H 6.213962 6.597565 7.037316 4.972034 4.917914 6 7 8 9 10 6 C 0.000000 7 H 1.097965 0.000000 8 H 1.099711 1.762747 0.000000 9 C 1.548648 2.178312 2.160881 0.000000 10 H 2.161217 2.515265 3.059458 1.099530 0.000000 11 H 2.178046 3.082473 2.514087 1.097949 1.762798 12 C 2.540591 2.771797 2.757704 1.504406 2.142998 13 H 2.887607 2.681288 3.195378 2.209386 2.547538 14 C 3.586189 3.969155 3.495199 2.521638 3.237397 15 H 4.474597 4.687693 4.315588 3.512089 4.148487 16 H 3.885594 4.513304 3.697975 2.789909 3.561308 11 12 13 14 15 11 H 0.000000 12 C 2.141445 0.000000 13 H 3.095343 1.091825 0.000000 14 C 2.648544 1.333527 2.093250 0.000000 15 H 3.732409 2.119020 2.436870 1.086821 0.000000 16 H 2.461919 2.118155 3.076427 1.088534 1.849533 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997596 -0.208999 -0.137992 2 1 0 3.034092 -1.296467 -0.167850 3 1 0 3.922749 0.313320 -0.367121 4 6 0 1.877491 0.445579 0.170536 5 1 0 1.890431 1.537264 0.186885 6 6 0 0.556090 -0.196891 0.493116 7 1 0 0.668168 -1.289029 0.507281 8 1 0 0.234076 0.100133 1.501801 9 6 0 -0.559573 0.198129 -0.505666 10 1 0 -0.238068 -0.098331 -1.514484 11 1 0 -0.671954 1.290230 -0.518944 12 6 0 -1.880443 -0.445288 -0.182317 13 1 0 -1.899339 -1.536117 -0.224949 14 6 0 -2.991655 0.207472 0.160325 15 1 0 -3.915815 -0.315154 0.392637 16 1 0 -3.021380 1.294137 0.216738 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1585272 1.3371099 1.3175063 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 211.5170654601 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= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000130 0.000008 -0.000010 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611703438 A.U. after 8 cycles NFock= 8 Conv=0.80D-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 0.000013278 0.000059277 -0.000028972 2 1 0.000008519 -0.000019461 0.000003850 3 1 -0.000003243 -0.000029111 0.000032537 4 6 0.000002729 0.000008431 -0.000076506 5 1 0.000043901 -0.000018080 0.000040798 6 6 0.000034119 -0.000045987 0.000072751 7 1 -0.000005478 0.000008520 0.000010184 8 1 -0.000020432 -0.000040098 0.000013090 9 6 0.000032293 -0.000025659 -0.000015849 10 1 -0.000014702 0.000024236 0.000062274 11 1 0.000004238 0.000045725 -0.000077737 12 6 -0.000097446 0.000049480 -0.000038087 13 1 -0.000005605 0.000050284 -0.000110848 14 6 -0.000009883 -0.000065636 0.000122111 15 1 0.000018718 -0.000007651 0.000009087 16 1 -0.000001005 0.000005731 -0.000018684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122111 RMS 0.000043531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096283 RMS 0.000034162 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -2.86D-06 DEPred=-2.71D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 2.4000D+00 5.2652D-02 Trust test= 1.06D+00 RLast= 1.76D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00233 0.00249 0.01750 0.02020 0.02687 Eigenvalues --- 0.02756 0.02972 0.03105 0.03473 0.04045 Eigenvalues --- 0.04907 0.05368 0.05902 0.09422 0.10579 Eigenvalues --- 0.12827 0.13194 0.15536 0.15967 0.15994 Eigenvalues --- 0.16001 0.16073 0.16406 0.20989 0.21275 Eigenvalues --- 0.21853 0.22308 0.24640 0.26123 0.36378 Eigenvalues --- 0.37040 0.37197 0.37221 0.37230 0.37231 Eigenvalues --- 0.37234 0.37253 0.37284 0.37351 0.46580 Eigenvalues --- 0.52850 0.54240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.58226810D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15823 -0.12783 -0.04424 0.01385 Iteration 1 RMS(Cart)= 0.00236797 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05695 0.00002 -0.00003 0.00007 0.00003 2.05698 R2 2.05383 0.00000 -0.00001 0.00002 0.00001 2.05385 R3 2.52000 -0.00002 -0.00004 0.00009 0.00005 2.52005 R4 2.06336 -0.00001 -0.00005 -0.00003 -0.00009 2.06327 R5 2.84272 -0.00007 0.00025 -0.00072 -0.00046 2.84226 R6 2.07485 -0.00001 -0.00005 -0.00006 -0.00011 2.07474 R7 2.07815 -0.00004 -0.00007 -0.00020 -0.00027 2.07788 R8 2.92652 -0.00010 0.00004 -0.00024 -0.00019 2.92633 R9 2.07781 0.00002 -0.00006 0.00011 0.00006 2.07787 R10 2.07482 0.00000 -0.00003 0.00002 -0.00001 2.07481 R11 2.84292 -0.00009 -0.00024 -0.00032 -0.00056 2.84236 R12 2.06325 0.00000 -0.00005 0.00005 0.00000 2.06325 R13 2.52000 -0.00001 0.00005 0.00002 0.00007 2.52007 R14 2.05379 0.00002 -0.00001 0.00006 0.00005 2.05385 R15 2.05703 0.00000 -0.00003 -0.00001 -0.00004 2.05699 A1 2.03287 -0.00001 0.00004 -0.00001 0.00003 2.03290 A2 2.12341 -0.00001 -0.00008 0.00000 -0.00008 2.12333 A3 2.12689 0.00002 0.00003 0.00002 0.00005 2.12694 A4 2.07634 0.00004 -0.00008 0.00026 0.00018 2.07652 A5 2.18683 0.00000 -0.00002 -0.00005 -0.00007 2.18676 A6 2.01996 -0.00004 0.00010 -0.00023 -0.00013 2.01983 A7 1.91550 0.00001 0.00010 -0.00005 0.00005 1.91556 A8 1.91617 0.00002 0.00019 0.00018 0.00037 1.91654 A9 1.96663 -0.00006 -0.00028 -0.00081 -0.00109 1.96554 A10 1.86159 -0.00001 0.00017 0.00028 0.00045 1.86204 A11 1.91302 0.00002 -0.00019 0.00009 -0.00010 1.91291 A12 1.88779 0.00002 0.00004 0.00037 0.00041 1.88820 A13 1.88842 -0.00002 -0.00015 -0.00033 -0.00048 1.88794 A14 1.91267 0.00001 0.00009 0.00020 0.00029 1.91296 A15 1.96580 -0.00001 0.00013 0.00008 0.00021 1.96600 A16 1.86191 0.00001 0.00000 -0.00003 -0.00002 1.86189 A17 1.91624 0.00002 -0.00005 0.00010 0.00005 1.91629 A18 1.91574 0.00000 -0.00002 -0.00004 -0.00006 1.91568 A19 2.01984 0.00000 0.00000 0.00013 0.00012 2.01996 A20 2.18646 0.00001 -0.00003 0.00004 0.00000 2.18646 A21 2.07678 -0.00001 0.00004 -0.00015 -0.00011 2.07667 A22 2.12717 0.00000 -0.00003 0.00000 -0.00004 2.12713 A23 2.12319 0.00000 0.00002 -0.00004 -0.00002 2.12317 A24 2.03281 0.00000 0.00002 0.00004 0.00006 2.03287 D1 -3.14108 0.00003 -0.00012 0.00092 0.00080 -3.14028 D2 -0.01190 -0.00001 -0.00024 -0.00080 -0.00104 -0.01294 D3 0.00675 -0.00002 0.00009 0.00005 0.00015 0.00689 D4 3.13593 -0.00005 -0.00003 -0.00167 -0.00169 3.13423 D5 0.07037 0.00000 0.00005 -0.00118 -0.00113 0.06924 D6 2.11123 0.00001 0.00042 -0.00076 -0.00034 2.11089 D7 -2.06668 0.00000 0.00042 -0.00070 -0.00028 -2.06696 D8 -3.08328 -0.00003 -0.00007 -0.00285 -0.00292 -3.08619 D9 -1.04242 -0.00002 0.00031 -0.00243 -0.00212 -1.04455 D10 1.06286 -0.00003 0.00030 -0.00237 -0.00207 1.06079 D11 1.01984 -0.00001 -0.00118 0.00021 -0.00097 1.01887 D12 -1.00397 -0.00001 -0.00115 0.00032 -0.00083 -1.00480 D13 3.14129 0.00000 -0.00127 0.00017 -0.00110 3.14018 D14 -1.11861 0.00000 -0.00098 0.00077 -0.00021 -1.11882 D15 3.14076 0.00000 -0.00095 0.00088 -0.00007 3.14069 D16 1.00284 0.00001 -0.00107 0.00072 -0.00034 1.00249 D17 3.14130 -0.00001 -0.00109 0.00018 -0.00092 3.14038 D18 1.11749 -0.00001 -0.00106 0.00028 -0.00078 1.11672 D19 -1.02043 0.00000 -0.00118 0.00013 -0.00105 -1.02148 D20 -1.09043 0.00007 0.00039 0.00271 0.00310 -1.08733 D21 2.03480 0.00009 0.00068 0.00375 0.00443 2.03923 D22 1.01514 0.00006 0.00024 0.00242 0.00267 1.01780 D23 -2.14282 0.00007 0.00054 0.00346 0.00400 -2.13882 D24 3.05655 0.00008 0.00020 0.00243 0.00263 3.05919 D25 -0.10140 0.00009 0.00050 0.00346 0.00396 -0.09744 D26 -3.13078 -0.00002 0.00017 -0.00074 -0.00057 -3.13135 D27 0.01662 -0.00002 0.00015 -0.00131 -0.00116 0.01545 D28 -0.00604 -0.00001 0.00048 0.00033 0.00081 -0.00523 D29 3.14136 -0.00001 0.00045 -0.00024 0.00021 3.14157 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.007015 0.001800 NO RMS Displacement 0.002368 0.001200 NO Predicted change in Energy=-1.060218D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.092605 2.782676 -0.328975 2 1 0 -5.806968 1.861255 -0.833198 3 1 0 -7.153715 2.922859 -0.140207 4 6 0 -5.187135 3.692900 0.031559 5 1 0 -5.522224 4.601259 0.536246 6 6 0 -3.703139 3.574678 -0.182844 7 1 0 -3.481287 2.657983 -0.744848 8 1 0 -3.347124 4.415001 -0.796164 9 6 0 -2.907596 3.574898 1.145727 10 1 0 -3.264668 2.735258 1.759356 11 1 0 -3.128717 4.492041 1.707362 12 6 0 -1.423590 3.454748 0.932094 13 1 0 -1.086811 2.534041 0.451513 14 6 0 -0.520329 4.377460 1.265432 15 1 0 0.540674 4.236531 1.076611 16 1 0 -0.807898 5.310781 1.746138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088506 0.000000 3 H 1.086849 1.849586 0.000000 4 C 1.333554 2.118235 2.118939 0.000000 5 H 2.093128 3.076374 2.436468 1.091838 0.000000 6 C 2.521541 2.790139 3.511860 1.504058 2.209079 7 H 2.647164 2.459954 3.731284 2.140976 3.095633 8 H 3.228067 3.545958 4.140882 2.142941 2.557551 9 C 3.598145 3.906287 4.484229 2.539999 2.874224 10 H 3.515765 3.734770 4.332230 2.756491 3.174038 11 H 3.981611 4.533046 4.698558 2.772008 2.666893 12 C 4.882794 4.986931 5.853808 3.877106 4.274340 13 H 5.072371 4.937915 6.108079 4.281585 4.894227 14 C 6.011300 6.219653 6.934947 4.875464 5.059719 15 H 6.934677 7.041439 7.900000 5.847689 6.097848 16 H 6.214944 6.598705 7.037745 4.973434 4.918550 6 7 8 9 10 6 C 0.000000 7 H 1.097905 0.000000 8 H 1.099568 1.762880 0.000000 9 C 1.548545 2.178103 2.160995 0.000000 10 H 2.160792 2.514743 3.059251 1.099561 0.000000 11 H 2.178163 3.082435 2.514216 1.097943 1.762802 12 C 2.540436 2.771478 2.758432 1.504111 2.142801 13 H 2.886261 2.679581 3.194326 2.209202 2.548333 14 C 3.587790 3.970529 3.498908 2.521404 3.236075 15 H 4.475960 4.688891 4.319040 3.511851 4.147358 16 H 3.888116 4.515458 3.703160 2.789716 3.559383 11 12 13 14 15 11 H 0.000000 12 C 2.141139 0.000000 13 H 3.095206 1.091824 0.000000 14 C 2.648041 1.333563 2.093217 0.000000 15 H 3.731965 2.119057 2.436786 1.086849 0.000000 16 H 2.461309 2.118160 3.076383 1.088514 1.849575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997144 -0.208347 -0.140158 2 1 0 3.034012 -1.295735 -0.172905 3 1 0 3.921544 0.314973 -0.370076 4 6 0 1.877238 0.444909 0.171985 5 1 0 1.889313 1.536523 0.190484 6 6 0 0.556620 -0.198973 0.493815 7 1 0 0.668709 -1.291104 0.502886 8 1 0 0.235582 0.093873 1.503877 9 6 0 -0.559258 0.200478 -0.502803 10 1 0 -0.237432 -0.091341 -1.512904 11 1 0 -0.672017 1.292583 -0.511225 12 6 0 -1.879744 -0.444629 -0.182644 13 1 0 -1.897781 -1.535378 -0.227603 14 6 0 -2.992377 0.206549 0.158537 15 1 0 -3.916525 -0.317378 0.388086 16 1 0 -3.023136 1.293059 0.216980 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1716673 1.3372858 1.3175838 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 211.5340421562 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= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001677 -0.000001 -0.000045 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611705139 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 0.000017834 0.000072799 -0.000002091 2 1 0.000000472 -0.000007030 0.000003588 3 1 -0.000000771 -0.000015937 0.000004083 4 6 -0.000135834 -0.000071336 -0.000066193 5 1 0.000008377 0.000021309 0.000014927 6 6 0.000035450 -0.000064194 0.000163197 7 1 0.000012595 0.000003253 -0.000037705 8 1 0.000024341 0.000015808 -0.000038793 9 6 -0.000025104 -0.000051172 -0.000005516 10 1 0.000008483 0.000029852 0.000075049 11 1 -0.000016403 0.000047237 -0.000081861 12 6 0.000095433 0.000042585 0.000036974 13 1 -0.000012113 0.000051965 -0.000128978 14 6 -0.000013507 -0.000084041 0.000048499 15 1 0.000000234 -0.000004869 0.000022583 16 1 0.000000513 0.000013770 -0.000007764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163197 RMS 0.000052401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102099 RMS 0.000032701 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -1.70D-06 DEPred=-1.06D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 2.4000D+00 3.1343D-02 Trust test= 1.60D+00 RLast= 1.04D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00229 0.00253 0.00638 0.01854 0.02695 Eigenvalues --- 0.02752 0.02982 0.03247 0.03409 0.04028 Eigenvalues --- 0.04904 0.05764 0.05900 0.09461 0.10580 Eigenvalues --- 0.12913 0.13454 0.15473 0.15976 0.15996 Eigenvalues --- 0.16009 0.16085 0.16417 0.21058 0.21373 Eigenvalues --- 0.22056 0.23937 0.24599 0.29640 0.37012 Eigenvalues --- 0.37199 0.37201 0.37230 0.37230 0.37232 Eigenvalues --- 0.37241 0.37285 0.37351 0.39300 0.49897 Eigenvalues --- 0.54159 0.55016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.43199505D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.90596 -0.69878 -0.18055 -0.03668 0.01005 Iteration 1 RMS(Cart)= 0.00453937 RMS(Int)= 0.00000772 Iteration 2 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00000 0.00003 0.00003 2.05701 R2 2.05385 0.00000 0.00000 0.00001 0.00002 2.05386 R3 2.52005 -0.00005 0.00004 0.00000 0.00004 2.52009 R4 2.06327 0.00002 -0.00013 0.00007 -0.00006 2.06322 R5 2.84226 0.00010 -0.00024 0.00038 0.00013 2.84239 R6 2.07474 0.00002 -0.00016 0.00003 -0.00013 2.07461 R7 2.07788 0.00004 -0.00033 0.00008 -0.00025 2.07763 R8 2.92633 -0.00002 -0.00007 0.00004 -0.00003 2.92629 R9 2.07787 0.00002 0.00001 0.00011 0.00012 2.07799 R10 2.07481 0.00000 -0.00004 0.00002 -0.00002 2.07479 R11 2.84236 0.00007 -0.00078 -0.00003 -0.00081 2.84155 R12 2.06325 0.00001 -0.00004 0.00007 0.00003 2.06328 R13 2.52007 -0.00004 0.00013 -0.00006 0.00007 2.52014 R14 2.05385 0.00000 0.00004 0.00000 0.00004 2.05389 R15 2.05699 0.00001 -0.00006 0.00003 -0.00003 2.05696 A1 2.03290 -0.00001 0.00007 -0.00005 0.00002 2.03292 A2 2.12333 -0.00001 -0.00013 -0.00002 -0.00015 2.12318 A3 2.12694 0.00002 0.00006 0.00007 0.00013 2.12707 A4 2.07652 0.00000 0.00008 0.00007 0.00015 2.07667 A5 2.18676 0.00003 -0.00010 0.00012 0.00002 2.18678 A6 2.01983 -0.00003 0.00001 -0.00019 -0.00018 2.01965 A7 1.91556 -0.00003 0.00016 0.00015 0.00030 1.91586 A8 1.91654 -0.00002 0.00055 -0.00003 0.00052 1.91706 A9 1.96554 0.00010 -0.00137 0.00017 -0.00121 1.96433 A10 1.86204 -0.00001 0.00063 -0.00028 0.00035 1.86239 A11 1.91291 -0.00001 -0.00029 0.00012 -0.00017 1.91274 A12 1.88820 -0.00003 0.00045 -0.00015 0.00030 1.88850 A13 1.88794 0.00001 -0.00062 -0.00003 -0.00065 1.88729 A14 1.91296 -0.00002 0.00037 -0.00020 0.00018 1.91313 A15 1.96600 0.00000 0.00033 0.00013 0.00046 1.96646 A16 1.86189 0.00000 -0.00003 0.00000 -0.00004 1.86185 A17 1.91629 0.00000 -0.00002 0.00007 0.00006 1.91635 A18 1.91568 0.00001 -0.00006 0.00003 -0.00004 1.91564 A19 2.01996 -0.00001 0.00012 0.00001 0.00013 2.02009 A20 2.18646 0.00002 -0.00003 0.00016 0.00013 2.18659 A21 2.07667 -0.00001 -0.00008 -0.00017 -0.00024 2.07643 A22 2.12713 0.00000 -0.00007 0.00000 -0.00007 2.12706 A23 2.12317 0.00000 -0.00001 0.00000 -0.00001 2.12317 A24 2.03287 -0.00001 0.00008 0.00000 0.00008 2.03295 D1 -3.14028 0.00000 0.00049 -0.00008 0.00041 -3.13987 D2 -0.01294 0.00001 -0.00108 0.00040 -0.00068 -0.01362 D3 0.00689 -0.00001 0.00036 0.00023 0.00058 0.00748 D4 3.13423 -0.00001 -0.00122 0.00071 -0.00051 3.13372 D5 0.06924 0.00002 -0.00065 -0.00050 -0.00115 0.06809 D6 2.11089 -0.00002 0.00052 -0.00077 -0.00025 2.11064 D7 -2.06696 -0.00002 0.00056 -0.00088 -0.00031 -2.06728 D8 -3.08619 0.00002 -0.00218 -0.00003 -0.00221 -3.08840 D9 -1.04455 -0.00002 -0.00100 -0.00031 -0.00131 -1.04585 D10 1.06079 -0.00002 -0.00096 -0.00041 -0.00137 1.05942 D11 1.01887 0.00000 -0.00200 0.00076 -0.00124 1.01763 D12 -1.00480 0.00000 -0.00182 0.00088 -0.00093 -1.00573 D13 3.14018 0.00001 -0.00223 0.00090 -0.00133 3.13886 D14 -1.11882 -0.00002 -0.00104 0.00037 -0.00067 -1.11950 D15 3.14069 -0.00002 -0.00086 0.00049 -0.00037 3.14033 D16 1.00249 -0.00001 -0.00128 0.00052 -0.00076 1.00173 D17 3.14038 0.00001 -0.00188 0.00072 -0.00116 3.13923 D18 1.11672 0.00001 -0.00170 0.00085 -0.00085 1.11586 D19 -1.02148 0.00002 -0.00211 0.00087 -0.00124 -1.02273 D20 -1.08733 0.00006 0.00329 0.00418 0.00747 -1.07986 D21 2.03923 0.00005 0.00489 0.00450 0.00939 2.04862 D22 1.01780 0.00008 0.00272 0.00427 0.00699 1.02479 D23 -2.13882 0.00007 0.00431 0.00459 0.00891 -2.12991 D24 3.05919 0.00009 0.00263 0.00433 0.00696 3.06614 D25 -0.09744 0.00008 0.00423 0.00465 0.00887 -0.08856 D26 -3.13135 -0.00001 -0.00029 -0.00066 -0.00095 -3.13229 D27 0.01545 -0.00001 -0.00093 -0.00059 -0.00152 0.01393 D28 -0.00523 -0.00002 0.00136 -0.00033 0.00103 -0.00420 D29 3.14157 -0.00002 0.00072 -0.00026 0.00046 -3.14116 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.017154 0.001800 NO RMS Displacement 0.004539 0.001200 NO Predicted change in Energy=-1.649338D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.092864 2.781048 -0.326764 2 1 0 -5.807367 1.859378 -0.830643 3 1 0 -7.153750 2.920540 -0.136182 4 6 0 -5.187365 3.692357 0.031020 5 1 0 -5.521937 4.600810 0.535814 6 6 0 -3.703560 3.574734 -0.185526 7 1 0 -3.481601 2.656881 -0.745462 8 1 0 -3.348575 4.413932 -0.800743 9 6 0 -2.907529 3.578003 1.142728 10 1 0 -3.265144 2.739795 1.758111 11 1 0 -3.128245 4.496413 1.702430 12 6 0 -1.423977 3.456745 0.929589 13 1 0 -1.088067 2.537895 0.444831 14 6 0 -0.519253 4.375564 1.269784 15 1 0 0.541734 4.233491 1.081599 16 1 0 -0.805630 5.306785 1.755216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088521 0.000000 3 H 1.086857 1.849618 0.000000 4 C 1.333575 2.118178 2.119040 0.000000 5 H 2.093211 3.076382 2.436740 1.091806 0.000000 6 C 2.521638 2.790093 3.512010 1.504129 2.208995 7 H 2.647530 2.460173 3.731677 2.141206 3.095722 8 H 3.228326 3.545744 4.141403 2.143280 2.558282 9 C 3.597346 3.906011 4.483108 2.539020 2.872213 10 H 3.513461 3.733587 4.329234 2.754115 3.170252 11 H 3.981089 4.533001 4.697718 2.771298 2.664893 12 C 4.881956 4.986392 5.852665 3.876342 4.272847 13 H 5.069761 4.935484 6.105448 4.278816 4.891124 14 C 6.013034 6.221505 6.936165 4.877763 5.061254 15 H 6.936206 7.043022 7.901095 5.849710 6.099254 16 H 6.218427 6.602170 7.040609 4.977834 4.922286 6 7 8 9 10 6 C 0.000000 7 H 1.097837 0.000000 8 H 1.099436 1.762946 0.000000 9 C 1.548527 2.177909 2.161106 0.000000 10 H 2.160337 2.514281 3.058992 1.099626 0.000000 11 H 2.178270 3.082355 2.514204 1.097934 1.762823 12 C 2.540454 2.771172 2.759408 1.503682 2.142513 13 H 2.883260 2.675811 3.190747 2.208920 2.550516 14 C 3.591527 3.973738 3.506225 2.521133 3.233284 15 H 4.479072 4.691596 4.325537 3.511526 4.145011 16 H 3.894160 4.520642 3.714388 2.789590 3.555089 11 12 13 14 15 11 H 0.000000 12 C 2.140729 0.000000 13 H 3.095105 1.091838 0.000000 14 C 2.647381 1.333599 2.093114 0.000000 15 H 3.731394 2.119071 2.436549 1.086872 0.000000 16 H 2.460494 2.118174 3.076302 1.088498 1.849624 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997069 -0.206967 -0.144411 2 1 0 3.034274 -1.294124 -0.184214 3 1 0 3.920764 0.318200 -0.372985 4 6 0 1.877538 0.443666 0.174568 5 1 0 1.888824 1.535124 0.199743 6 6 0 0.557729 -0.202961 0.494541 7 1 0 0.669616 -1.295082 0.494639 8 1 0 0.238316 0.082124 1.507193 9 6 0 -0.559167 0.204493 -0.497658 10 1 0 -0.237498 -0.078908 -1.510273 11 1 0 -0.672265 1.296586 -0.497090 12 6 0 -1.879010 -0.443394 -0.182510 13 1 0 -1.895163 -1.534090 -0.229755 14 6 0 -2.994350 0.205122 0.155026 15 1 0 -3.918327 -0.321036 0.380228 16 1 0 -3.027402 1.291453 0.215184 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2004388 1.3369344 1.3170374 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 211.5358596023 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= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003040 -0.000016 -0.000072 Ang= -0.35 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611707357 A.U. after 8 cycles NFock= 8 Conv=0.75D-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 0.000046466 0.000089102 -0.000021945 2 1 -0.000011750 -0.000000718 0.000005975 3 1 0.000009462 -0.000014053 0.000012284 4 6 -0.000124698 -0.000113511 -0.000128586 5 1 -0.000013093 0.000047812 -0.000006697 6 6 -0.000039570 -0.000066591 0.000353176 7 1 -0.000001672 -0.000015915 -0.000082016 8 1 0.000029485 0.000073840 -0.000093991 9 6 -0.000192568 -0.000079607 -0.000015982 10 1 0.000041505 0.000038575 0.000084164 11 1 -0.000033228 0.000040475 -0.000064957 12 6 0.000355909 0.000013547 0.000101241 13 1 -0.000026706 0.000053388 -0.000143199 14 6 -0.000027437 -0.000086882 -0.000033190 15 1 -0.000014783 -0.000004224 0.000041765 16 1 0.000002678 0.000024763 -0.000008042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355909 RMS 0.000096362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291772 RMS 0.000063627 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= -2.22D-06 DEPred=-1.65D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 2.4000D+00 6.2037D-02 Trust test= 1.34D+00 RLast= 2.07D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00225 0.00255 0.00365 0.01868 0.02697 Eigenvalues --- 0.02738 0.02981 0.03266 0.03441 0.04028 Eigenvalues --- 0.04898 0.05761 0.05904 0.09570 0.10626 Eigenvalues --- 0.12882 0.13585 0.15436 0.15988 0.15996 Eigenvalues --- 0.16024 0.16095 0.16452 0.21060 0.21408 Eigenvalues --- 0.22097 0.24440 0.26061 0.30223 0.37007 Eigenvalues --- 0.37193 0.37202 0.37230 0.37231 0.37233 Eigenvalues --- 0.37243 0.37288 0.37354 0.40320 0.51647 Eigenvalues --- 0.54278 0.62562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.98648050D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.44752 -2.25715 0.47392 0.30253 0.03317 Iteration 1 RMS(Cart)= 0.00537378 RMS(Int)= 0.00001347 Iteration 2 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05701 -0.00001 0.00004 -0.00002 0.00002 2.05703 R2 2.05386 -0.00001 0.00001 -0.00001 0.00001 2.05387 R3 2.52009 -0.00008 -0.00006 -0.00005 -0.00011 2.51998 R4 2.06322 0.00004 0.00004 0.00000 0.00004 2.06326 R5 2.84239 0.00007 0.00055 -0.00072 -0.00017 2.84222 R6 2.07461 0.00005 -0.00002 0.00007 0.00005 2.07466 R7 2.07763 0.00012 -0.00002 0.00014 0.00012 2.07775 R8 2.92629 0.00002 -0.00020 -0.00009 -0.00030 2.92600 R9 2.07799 0.00000 0.00015 -0.00001 0.00014 2.07813 R10 2.07479 0.00001 0.00000 0.00004 0.00004 2.07484 R11 2.84155 0.00029 -0.00034 0.00027 -0.00008 2.84147 R12 2.06328 0.00001 0.00006 0.00001 0.00007 2.06335 R13 2.52014 -0.00007 -0.00005 0.00003 -0.00002 2.52012 R14 2.05389 -0.00002 0.00002 -0.00002 0.00000 2.05389 R15 2.05696 0.00002 0.00001 0.00001 0.00002 2.05699 A1 2.03292 -0.00001 -0.00007 0.00000 -0.00006 2.03286 A2 2.12318 0.00001 -0.00014 0.00012 -0.00002 2.12316 A3 2.12707 0.00000 0.00021 -0.00013 0.00008 2.12715 A4 2.07667 -0.00001 0.00019 -0.00001 0.00018 2.07684 A5 2.18678 0.00003 0.00016 0.00000 0.00016 2.18694 A6 2.01965 -0.00001 -0.00035 0.00002 -0.00033 2.01931 A7 1.91586 -0.00010 0.00024 -0.00037 -0.00012 1.91573 A8 1.91706 -0.00010 0.00018 -0.00039 -0.00022 1.91684 A9 1.96433 0.00028 -0.00020 0.00042 0.00021 1.96455 A10 1.86239 0.00001 -0.00028 0.00006 -0.00021 1.86218 A11 1.91274 -0.00004 0.00011 0.00004 0.00015 1.91289 A12 1.88850 -0.00007 -0.00006 0.00023 0.00017 1.88867 A13 1.88729 0.00007 -0.00022 0.00032 0.00010 1.88739 A14 1.91313 -0.00004 -0.00017 0.00006 -0.00011 1.91302 A15 1.96646 -0.00003 0.00025 -0.00002 0.00023 1.96669 A16 1.86185 -0.00001 0.00004 -0.00016 -0.00012 1.86173 A17 1.91635 -0.00002 0.00013 -0.00023 -0.00010 1.91625 A18 1.91564 0.00003 -0.00005 0.00003 -0.00001 1.91563 A19 2.02009 -0.00003 0.00002 -0.00007 -0.00005 2.02005 A20 2.18659 0.00003 0.00020 -0.00001 0.00019 2.18678 A21 2.07643 0.00000 -0.00022 0.00008 -0.00013 2.07629 A22 2.12706 0.00001 -0.00002 -0.00001 -0.00002 2.12704 A23 2.12317 0.00001 0.00002 0.00005 0.00007 2.12323 A24 2.03295 -0.00001 0.00000 -0.00005 -0.00004 2.03290 D1 -3.13987 -0.00001 0.00048 -0.00032 0.00016 -3.13971 D2 -0.01362 0.00001 -0.00003 0.00024 0.00020 -0.01342 D3 0.00748 -0.00002 0.00024 -0.00059 -0.00035 0.00712 D4 3.13372 -0.00001 -0.00027 -0.00003 -0.00031 3.13342 D5 0.06809 0.00005 -0.00269 0.00188 -0.00081 0.06728 D6 2.11064 -0.00005 -0.00277 0.00151 -0.00126 2.10937 D7 -2.06728 -0.00003 -0.00286 0.00180 -0.00106 -2.06834 D8 -3.08840 0.00007 -0.00318 0.00242 -0.00076 -3.08916 D9 -1.04585 -0.00004 -0.00326 0.00205 -0.00122 -1.04707 D10 1.05942 -0.00001 -0.00336 0.00234 -0.00101 1.05840 D11 1.01763 0.00002 -0.00036 0.00045 0.00009 1.01772 D12 -1.00573 0.00001 -0.00019 0.00043 0.00024 -1.00550 D13 3.13886 0.00002 -0.00019 0.00036 0.00018 3.13903 D14 -1.11950 -0.00002 -0.00062 0.00061 -0.00001 -1.11951 D15 3.14033 -0.00003 -0.00045 0.00059 0.00014 3.14047 D16 1.00173 -0.00002 -0.00044 0.00052 0.00008 1.00181 D17 3.13923 0.00002 -0.00031 0.00038 0.00007 3.13929 D18 1.11586 0.00002 -0.00015 0.00036 0.00022 1.11608 D19 -1.02273 0.00003 -0.00014 0.00030 0.00016 -1.02257 D20 -1.07986 0.00003 0.00754 0.00324 0.01078 -1.06908 D21 2.04862 0.00000 0.00851 0.00315 0.01165 2.06028 D22 1.02479 0.00009 0.00752 0.00347 0.01099 1.03578 D23 -2.12991 0.00005 0.00849 0.00338 0.01186 -2.11805 D24 3.06614 0.00008 0.00762 0.00315 0.01077 3.07692 D25 -0.08856 0.00005 0.00858 0.00306 0.01165 -0.07692 D26 -3.13229 -0.00002 -0.00120 -0.00002 -0.00122 -3.13351 D27 0.01393 0.00000 -0.00127 -0.00009 -0.00135 0.01258 D28 -0.00420 -0.00005 -0.00020 -0.00012 -0.00032 -0.00452 D29 -3.14116 -0.00003 -0.00027 -0.00018 -0.00045 3.14157 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.022169 0.001800 NO RMS Displacement 0.005373 0.001200 NO Predicted change in Energy=-8.162854D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.093791 2.779758 -0.325132 2 1 0 -5.808740 1.857004 -0.827302 3 1 0 -7.154511 2.919544 -0.133824 4 6 0 -5.187952 3.691587 0.030240 5 1 0 -5.521864 4.601141 0.533532 6 6 0 -3.704378 3.573577 -0.187053 7 1 0 -3.482835 2.654201 -0.744705 8 1 0 -3.350226 4.411046 -0.805214 9 6 0 -2.907155 3.580840 1.140287 10 1 0 -3.263938 2.744292 1.758540 11 1 0 -3.127741 4.500786 1.697555 12 6 0 -1.423761 3.459446 0.926412 13 1 0 -1.088937 2.543945 0.434533 14 6 0 -0.517704 4.373919 1.274634 15 1 0 0.543202 4.231357 1.086351 16 1 0 -0.802801 5.301928 1.766947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088533 0.000000 3 H 1.086861 1.849595 0.000000 4 C 1.333516 2.118124 2.119038 0.000000 5 H 2.093284 3.076435 2.436938 1.091828 0.000000 6 C 2.521608 2.790139 3.511980 1.504039 2.208707 7 H 2.647431 2.460117 3.731593 2.141059 3.095498 8 H 3.227805 3.545124 4.141005 2.143091 2.558201 9 C 3.597753 3.906687 4.483381 2.538997 2.871563 10 H 3.514400 3.734953 4.329932 2.754309 3.169663 11 H 3.981287 4.533457 4.697781 2.771138 2.663990 12 C 4.882368 4.987120 5.852955 3.876357 4.272268 13 H 5.067668 4.933625 6.103712 4.275799 4.888016 14 C 6.016090 6.224793 6.938744 4.881118 5.063841 15 H 6.938955 7.046047 7.903446 5.852593 6.101425 16 H 6.223560 6.607348 7.045062 4.983864 4.927674 6 7 8 9 10 6 C 0.000000 7 H 1.097865 0.000000 8 H 1.099500 1.762881 0.000000 9 C 1.548370 2.177903 2.161141 0.000000 10 H 2.160332 2.514412 3.059142 1.099701 0.000000 11 H 2.178067 3.082305 2.514241 1.097956 1.762821 12 C 2.540481 2.771433 2.759590 1.503641 2.142460 13 H 2.878723 2.670863 3.183782 2.208881 2.554166 14 C 3.596105 3.978337 3.514304 2.521210 3.229807 15 H 4.482876 4.695654 4.332331 3.511559 4.142164 16 H 3.901854 4.527851 3.728144 2.789830 3.549474 11 12 13 14 15 11 H 0.000000 12 C 2.140700 0.000000 13 H 3.095347 1.091877 0.000000 14 C 2.647122 1.333588 2.093055 0.000000 15 H 3.731218 2.119050 2.436412 1.086874 0.000000 16 H 2.460080 2.118214 3.076308 1.088510 1.849610 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997735 -0.205013 -0.148385 2 1 0 3.035395 -1.291749 -0.198285 3 1 0 3.920864 0.322637 -0.373520 4 6 0 1.878279 0.442069 0.177755 5 1 0 1.888847 1.533280 0.212924 6 6 0 0.559159 -0.207889 0.493364 7 1 0 0.671397 -1.299949 0.482613 8 1 0 0.241614 0.067009 1.509482 9 6 0 -0.559493 0.209026 -0.492664 10 1 0 -0.239659 -0.064281 -1.508711 11 1 0 -0.672633 1.301076 -0.481155 12 6 0 -1.878765 -0.441968 -0.181753 13 1 0 -1.892243 -1.532718 -0.229482 14 6 0 -2.996946 0.203703 0.151772 15 1 0 -3.920574 -0.324788 0.372916 16 1 0 -3.032814 1.289915 0.212685 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2413118 1.3360439 1.3158851 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 211.5221104453 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= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003669 -0.000041 -0.000086 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611710039 A.U. after 9 cycles NFock= 9 Conv=0.56D-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 0.000010095 0.000021965 -0.000016616 2 1 -0.000012105 0.000007679 0.000004079 3 1 0.000012218 -0.000000063 -0.000000294 4 6 -0.000112533 -0.000026667 -0.000067360 5 1 -0.000041773 0.000031224 -0.000014659 6 6 0.000002607 -0.000069784 0.000243232 7 1 0.000009208 -0.000015586 -0.000063189 8 1 0.000029470 0.000062861 -0.000070500 9 6 -0.000226084 -0.000056223 -0.000005959 10 1 0.000044195 0.000037604 0.000051775 11 1 -0.000016366 0.000012007 -0.000028675 12 6 0.000387727 -0.000008488 0.000094092 13 1 -0.000037326 0.000044253 -0.000095096 14 6 -0.000033967 -0.000048084 -0.000058166 15 1 -0.000017780 -0.000005262 0.000035319 16 1 0.000002413 0.000012564 -0.000007982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387727 RMS 0.000084427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302107 RMS 0.000060215 Search for a local minimum. Step number 12 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 6 7 8 9 10 11 12 DE= -2.68D-06 DEPred=-8.16D-07 R= 3.29D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 2.4000D+00 8.3598D-02 Trust test= 3.29D+00 RLast= 2.79D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00224 0.00229 0.00266 0.01862 0.02698 Eigenvalues --- 0.02732 0.02974 0.03295 0.03402 0.04012 Eigenvalues --- 0.04872 0.05570 0.05903 0.09397 0.10622 Eigenvalues --- 0.12870 0.13427 0.15436 0.15987 0.15999 Eigenvalues --- 0.16032 0.16084 0.16539 0.21111 0.21433 Eigenvalues --- 0.22140 0.24260 0.25046 0.30805 0.36944 Eigenvalues --- 0.37186 0.37201 0.37230 0.37232 0.37233 Eigenvalues --- 0.37237 0.37284 0.37354 0.39565 0.52031 Eigenvalues --- 0.54287 0.58812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.37510141D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.19666 -1.22439 -0.96658 0.87118 0.12313 Iteration 1 RMS(Cart)= 0.00474947 RMS(Int)= 0.00001183 Iteration 2 RMS(Cart)= 0.00001874 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 -0.00001 0.00000 -0.00001 -0.00001 2.05702 R2 2.05387 -0.00001 -0.00001 -0.00001 -0.00002 2.05385 R3 2.51998 -0.00002 -0.00022 0.00019 -0.00003 2.51995 R4 2.06326 0.00003 0.00016 -0.00004 0.00012 2.06337 R5 2.84222 0.00013 0.00028 0.00006 0.00035 2.84257 R6 2.07466 0.00005 0.00020 -0.00001 0.00020 2.07486 R7 2.07775 0.00010 0.00046 -0.00007 0.00039 2.07814 R8 2.92600 0.00004 -0.00025 -0.00009 -0.00033 2.92566 R9 2.07813 -0.00001 0.00011 -0.00007 0.00005 2.07818 R10 2.07484 0.00000 0.00007 -0.00003 0.00004 2.07487 R11 2.84147 0.00030 0.00061 0.00016 0.00078 2.84225 R12 2.06335 -0.00001 0.00009 -0.00007 0.00003 2.06338 R13 2.52012 -0.00007 -0.00013 -0.00001 -0.00014 2.51997 R14 2.05389 -0.00002 -0.00005 0.00000 -0.00005 2.05385 R15 2.05699 0.00001 0.00007 -0.00005 0.00003 2.05701 A1 2.03286 0.00000 -0.00012 0.00004 -0.00008 2.03278 A2 2.12316 0.00001 0.00007 0.00006 0.00013 2.12329 A3 2.12715 -0.00001 0.00006 -0.00010 -0.00005 2.12711 A4 2.07684 -0.00003 0.00004 -0.00018 -0.00014 2.07670 A5 2.18694 0.00000 0.00030 -0.00024 0.00005 2.18699 A6 2.01931 0.00003 -0.00032 0.00042 0.00010 2.01941 A7 1.91573 -0.00008 -0.00025 0.00009 -0.00016 1.91557 A8 1.91684 -0.00009 -0.00073 -0.00009 -0.00082 1.91602 A9 1.96455 0.00025 0.00161 0.00001 0.00162 1.96617 A10 1.86218 0.00001 -0.00083 0.00016 -0.00067 1.86151 A11 1.91289 -0.00005 0.00035 -0.00013 0.00022 1.91311 A12 1.88867 -0.00007 -0.00028 -0.00002 -0.00031 1.88836 A13 1.88739 0.00006 0.00070 0.00012 0.00082 1.88821 A14 1.91302 -0.00002 -0.00049 0.00036 -0.00013 1.91290 A15 1.96669 -0.00004 0.00000 -0.00021 -0.00021 1.96648 A16 1.86173 -0.00001 -0.00011 -0.00008 -0.00019 1.86154 A17 1.91625 -0.00001 -0.00014 -0.00003 -0.00017 1.91608 A18 1.91563 0.00002 0.00004 -0.00015 -0.00011 1.91552 A19 2.02005 -0.00004 -0.00020 -0.00014 -0.00034 2.01970 A20 2.18678 0.00002 0.00023 -0.00006 0.00017 2.18695 A21 2.07629 0.00002 -0.00004 0.00020 0.00017 2.07646 A22 2.12704 0.00001 0.00002 -0.00002 0.00000 2.12705 A23 2.12323 0.00000 0.00011 -0.00002 0.00009 2.12332 A24 2.03290 -0.00001 -0.00013 0.00004 -0.00009 2.03281 D1 -3.13971 -0.00001 -0.00042 0.00004 -0.00038 -3.14009 D2 -0.01342 0.00001 0.00116 -0.00013 0.00103 -0.01239 D3 0.00712 -0.00001 -0.00082 0.00042 -0.00040 0.00672 D4 3.13342 0.00001 0.00076 0.00024 0.00100 3.13442 D5 0.06728 0.00004 0.00000 -0.00037 -0.00037 0.06692 D6 2.10937 -0.00004 -0.00158 -0.00018 -0.00176 2.10761 D7 -2.06834 -0.00002 -0.00138 -0.00027 -0.00165 -2.06998 D8 -3.08916 0.00006 0.00154 -0.00055 0.00100 -3.08817 D9 -1.04707 -0.00002 -0.00004 -0.00035 -0.00040 -1.04747 D10 1.05840 0.00000 0.00016 -0.00044 -0.00028 1.05812 D11 1.01772 0.00002 0.00155 0.00085 0.00240 1.02012 D12 -1.00550 0.00001 0.00157 0.00068 0.00224 -1.00326 D13 3.13903 0.00002 0.00186 0.00076 0.00262 -3.14153 D14 -1.11951 -0.00002 0.00052 0.00082 0.00134 -1.11817 D15 3.14047 -0.00003 0.00053 0.00065 0.00118 -3.14154 D16 1.00181 -0.00002 0.00083 0.00073 0.00156 1.00337 D17 3.13929 0.00003 0.00147 0.00072 0.00219 3.14149 D18 1.11608 0.00002 0.00148 0.00055 0.00203 1.11811 D19 -1.02257 0.00003 0.00178 0.00063 0.00241 -1.02016 D20 -1.06908 0.00002 0.00935 0.00074 0.01008 -1.05900 D21 2.06028 -0.00002 0.00882 0.00049 0.00931 2.06958 D22 1.03578 0.00006 0.01014 0.00073 0.01086 1.04665 D23 -2.11805 0.00003 0.00961 0.00048 0.01009 -2.10796 D24 3.07692 0.00005 0.00994 0.00053 0.01047 3.08738 D25 -0.07692 0.00001 0.00941 0.00028 0.00969 -0.06722 D26 -3.13351 -0.00001 -0.00104 0.00000 -0.00103 -3.13455 D27 0.01258 0.00001 -0.00048 -0.00004 -0.00051 0.01207 D28 -0.00452 -0.00005 -0.00158 -0.00026 -0.00183 -0.00636 D29 3.14157 -0.00003 -0.00102 -0.00030 -0.00131 3.14026 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.019487 0.001800 NO RMS Displacement 0.004748 0.001200 NO Predicted change in Energy=-5.573444D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.095510 2.779613 -0.324676 2 1 0 -5.811260 1.855233 -0.824290 3 1 0 -7.156248 2.921361 -0.134974 4 6 0 -5.188853 3.691019 0.029636 5 1 0 -5.522321 4.602400 0.530044 6 6 0 -3.705105 3.571046 -0.186660 7 1 0 -3.484358 2.650182 -0.742372 8 1 0 -3.350792 4.406590 -0.807695 9 6 0 -2.906387 3.581811 1.139553 10 1 0 -3.260893 2.746276 1.760524 11 1 0 -3.127324 4.502722 1.695124 12 6 0 -1.422731 3.461953 0.923749 13 1 0 -1.088664 2.550308 0.424221 14 6 0 -0.516320 4.373651 1.277987 15 1 0 0.544495 4.231891 1.088735 16 1 0 -0.800863 5.298317 1.776896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088526 0.000000 3 H 1.086851 1.849534 0.000000 4 C 1.333501 2.118181 2.118988 0.000000 5 H 2.093238 3.076464 2.436772 1.091890 0.000000 6 C 2.521795 2.790425 3.512142 1.504222 2.208988 7 H 2.647515 2.460310 3.731655 2.141178 3.095722 8 H 3.227048 3.544517 4.140042 2.142809 2.558012 9 C 3.599721 3.908457 4.485747 2.540372 2.873362 10 H 3.519123 3.738929 4.335592 2.757815 3.173851 11 H 3.982314 4.534331 4.699169 2.771753 2.665212 12 C 4.884569 4.989627 5.855455 3.877574 4.273436 13 H 5.067735 4.934047 6.104585 4.274163 4.886675 14 C 6.019704 6.228834 6.942207 4.884355 5.066733 15 H 6.942370 7.050091 7.906731 5.855383 6.103742 16 H 6.228463 6.612493 7.049544 4.989066 4.932656 6 7 8 9 10 6 C 0.000000 7 H 1.097969 0.000000 8 H 1.099707 1.762690 0.000000 9 C 1.548195 2.177986 2.160909 0.000000 10 H 2.160810 2.514689 3.059489 1.099726 0.000000 11 H 2.177835 3.082331 2.514613 1.097975 1.762731 12 C 2.540500 2.772226 2.758197 1.504053 2.142715 13 H 2.874169 2.666508 3.174999 2.209031 2.557868 14 C 3.599683 3.982642 3.519287 2.521626 3.227053 15 H 4.485806 4.699618 4.335922 3.511948 4.139968 16 H 3.908151 4.534366 3.738639 2.790310 3.544704 11 12 13 14 15 11 H 0.000000 12 C 2.140994 0.000000 13 H 3.095682 1.091891 0.000000 14 C 2.647263 1.333513 2.093101 0.000000 15 H 3.731395 2.118962 2.436495 1.086849 0.000000 16 H 2.460096 2.118209 3.076380 1.088523 1.849546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999283 -0.202929 -0.150343 2 1 0 3.037506 -1.289160 -0.209763 3 1 0 3.922400 0.327030 -0.369986 4 6 0 1.879306 0.440880 0.180392 5 1 0 1.889699 1.531792 0.225440 6 6 0 0.560244 -0.212346 0.490320 7 1 0 0.673187 -1.304313 0.470598 8 1 0 0.243666 0.053449 1.509381 9 6 0 -0.560262 0.212001 -0.490141 10 1 0 -0.243487 -0.053760 -1.509171 11 1 0 -0.672997 1.303993 -0.470303 12 6 0 -1.879394 -0.440860 -0.180567 13 1 0 -1.890546 -1.531732 -0.226407 14 6 0 -2.999172 0.203224 0.150356 15 1 0 -3.922483 -0.326545 0.369633 16 1 0 -3.036977 1.289428 0.210475 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2780795 1.3347595 1.3143654 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 211.4860610583 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= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002912 -0.000050 -0.000059 Ang= -0.33 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611711644 A.U. after 9 cycles NFock= 9 Conv=0.24D-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 0.000010654 -0.000002740 -0.000007977 2 1 -0.000000338 0.000006124 0.000003676 3 1 0.000005330 0.000003650 0.000003278 4 6 -0.000005923 0.000010052 0.000001665 5 1 -0.000010400 -0.000010032 -0.000010199 6 6 0.000004134 -0.000005794 0.000001420 7 1 -0.000007156 0.000003132 0.000003496 8 1 -0.000002599 -0.000000419 -0.000001202 9 6 -0.000096355 0.000004671 0.000002884 10 1 0.000012968 0.000012282 0.000003356 11 1 0.000008218 -0.000009398 0.000004451 12 6 0.000114677 -0.000020076 0.000007953 13 1 -0.000015467 0.000008859 -0.000005022 14 6 -0.000014197 0.000005489 -0.000008780 15 1 -0.000003476 -0.000000743 0.000001542 16 1 -0.000000070 -0.000005058 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114677 RMS 0.000022824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082133 RMS 0.000012853 Search for a local minimum. Step number 13 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 6 7 8 9 10 11 12 13 DE= -1.60D-06 DEPred=-5.57D-07 R= 2.88D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 2.4000D+00 7.7745D-02 Trust test= 2.88D+00 RLast= 2.59D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00222 0.00247 0.00296 0.01824 0.02663 Eigenvalues --- 0.02715 0.02937 0.03186 0.03320 0.03992 Eigenvalues --- 0.04805 0.05239 0.05901 0.09273 0.10554 Eigenvalues --- 0.12877 0.13209 0.15496 0.15969 0.15994 Eigenvalues --- 0.16007 0.16084 0.16506 0.20965 0.21150 Eigenvalues --- 0.21687 0.22217 0.24652 0.30324 0.36774 Eigenvalues --- 0.37116 0.37204 0.37226 0.37230 0.37232 Eigenvalues --- 0.37234 0.37288 0.37353 0.37787 0.46976 Eigenvalues --- 0.53157 0.54357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.06178486D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09648 -0.10060 -0.11370 0.18572 -0.06790 Iteration 1 RMS(Cart)= 0.00029900 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05702 -0.00001 0.00000 -0.00001 -0.00002 2.05700 R2 2.05385 0.00000 0.00000 0.00000 -0.00001 2.05384 R3 2.51995 -0.00002 0.00000 -0.00002 -0.00003 2.51992 R4 2.06337 -0.00001 0.00001 -0.00003 -0.00002 2.06335 R5 2.84257 0.00000 -0.00001 0.00000 -0.00002 2.84255 R6 2.07486 -0.00001 0.00003 -0.00003 0.00000 2.07486 R7 2.07814 0.00000 0.00005 -0.00003 0.00002 2.07816 R8 2.92566 0.00001 -0.00004 0.00002 -0.00002 2.92564 R9 2.07818 -0.00001 -0.00001 -0.00002 -0.00003 2.07816 R10 2.07487 -0.00001 0.00000 -0.00002 -0.00001 2.07486 R11 2.84225 0.00008 0.00013 0.00010 0.00023 2.84248 R12 2.06338 -0.00001 0.00000 -0.00002 -0.00002 2.06335 R13 2.51997 -0.00001 -0.00002 -0.00002 -0.00004 2.51994 R14 2.05385 0.00000 -0.00001 0.00000 -0.00001 2.05384 R15 2.05701 0.00000 0.00000 -0.00001 -0.00001 2.05700 A1 2.03278 0.00000 -0.00001 0.00003 0.00002 2.03280 A2 2.12329 0.00000 0.00003 -0.00001 0.00002 2.12331 A3 2.12711 -0.00001 -0.00002 -0.00003 -0.00004 2.12707 A4 2.07670 -0.00001 -0.00002 -0.00003 -0.00005 2.07665 A5 2.18699 -0.00002 0.00000 -0.00006 -0.00006 2.18693 A6 2.01941 0.00002 0.00002 0.00009 0.00012 2.01953 A7 1.91557 -0.00001 -0.00005 -0.00009 -0.00013 1.91544 A8 1.91602 -0.00001 -0.00011 0.00008 -0.00004 1.91598 A9 1.96617 0.00003 0.00022 -0.00001 0.00022 1.96638 A10 1.86151 0.00000 -0.00007 0.00004 -0.00003 1.86147 A11 1.91311 -0.00001 0.00003 -0.00006 -0.00002 1.91308 A12 1.88836 0.00000 -0.00004 0.00004 0.00000 1.88837 A13 1.88821 0.00001 0.00012 0.00002 0.00014 1.88835 A14 1.91290 0.00001 -0.00001 0.00011 0.00010 1.91300 A15 1.96648 -0.00001 -0.00006 -0.00003 -0.00009 1.96640 A16 1.86154 -0.00001 -0.00002 -0.00003 -0.00004 1.86149 A17 1.91608 0.00000 -0.00002 -0.00004 -0.00006 1.91601 A18 1.91552 0.00000 -0.00001 -0.00004 -0.00005 1.91547 A19 2.01970 -0.00001 -0.00004 -0.00003 -0.00007 2.01963 A20 2.18695 -0.00001 0.00000 -0.00005 -0.00005 2.18690 A21 2.07646 0.00002 0.00004 0.00008 0.00011 2.07658 A22 2.12705 0.00000 0.00001 0.00000 0.00000 2.12705 A23 2.12332 0.00000 0.00001 -0.00001 0.00000 2.12332 A24 2.03281 0.00000 -0.00001 0.00001 0.00000 2.03281 D1 -3.14009 0.00000 -0.00003 0.00001 -0.00002 -3.14011 D2 -0.01239 0.00000 0.00011 0.00001 0.00012 -0.01227 D3 0.00672 0.00000 -0.00010 -0.00003 -0.00013 0.00660 D4 3.13442 0.00000 0.00004 -0.00003 0.00002 3.13444 D5 0.06692 0.00000 0.00003 0.00025 0.00028 0.06720 D6 2.10761 -0.00001 -0.00016 0.00030 0.00014 2.10775 D7 -2.06998 0.00000 -0.00014 0.00040 0.00026 -2.06972 D8 -3.08817 0.00001 0.00016 0.00025 0.00042 -3.08775 D9 -1.04747 0.00000 -0.00002 0.00030 0.00027 -1.04719 D10 1.05812 0.00000 0.00000 0.00040 0.00040 1.05852 D11 1.02012 0.00000 0.00031 -0.00034 -0.00003 1.02009 D12 -1.00326 0.00000 0.00027 -0.00038 -0.00011 -1.00336 D13 -3.14153 0.00000 0.00033 -0.00040 -0.00006 3.14159 D14 -1.11817 0.00000 0.00019 -0.00018 0.00001 -1.11815 D15 -3.14154 0.00000 0.00015 -0.00022 -0.00007 3.14158 D16 1.00337 0.00000 0.00022 -0.00024 -0.00002 1.00335 D17 3.14149 0.00000 0.00029 -0.00022 0.00007 3.14155 D18 1.11811 0.00000 0.00024 -0.00026 -0.00002 1.11810 D19 -1.02016 0.00000 0.00031 -0.00028 0.00003 -1.02013 D20 -1.05900 0.00000 0.00026 0.00020 0.00046 -1.05854 D21 2.06958 0.00000 0.00004 0.00013 0.00018 2.06976 D22 1.04665 0.00001 0.00036 0.00018 0.00054 1.04719 D23 -2.10796 0.00000 0.00015 0.00011 0.00026 -2.10770 D24 3.08738 0.00000 0.00032 0.00010 0.00043 3.08781 D25 -0.06722 -0.00001 0.00011 0.00003 0.00015 -0.06708 D26 -3.13455 0.00000 -0.00002 0.00009 0.00007 -3.13448 D27 0.01207 0.00001 0.00006 0.00013 0.00019 0.01225 D28 -0.00636 0.00000 -0.00024 0.00002 -0.00023 -0.00658 D29 3.14026 0.00000 -0.00016 0.00006 -0.00011 3.14015 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000974 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-2.325878D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.098 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5041 -DE/DX = 0.0001 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4697 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6554 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8742 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9864 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3054 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7038 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7541 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7799 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6531 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6564 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6131 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1952 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.1865 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6009 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6713 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6582 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7831 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.751 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7204 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.3031 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9724 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8707 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6574 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4713 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9137 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.7097 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.3852 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.5891 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 3.834 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 120.7573 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -118.6013 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -176.9388 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -60.0155 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.6259 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.4483 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.4823 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0034 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.0662 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0031 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.4889 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.9939 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.0632 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.451 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.676 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.5783 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 59.9685 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -120.7771 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 176.894 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -3.8516 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.5963 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.6914 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.3642 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9236 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.095510 2.779613 -0.324676 2 1 0 -5.811260 1.855233 -0.824290 3 1 0 -7.156248 2.921361 -0.134974 4 6 0 -5.188853 3.691019 0.029636 5 1 0 -5.522321 4.602400 0.530044 6 6 0 -3.705105 3.571046 -0.186660 7 1 0 -3.484358 2.650182 -0.742372 8 1 0 -3.350792 4.406590 -0.807695 9 6 0 -2.906387 3.581811 1.139553 10 1 0 -3.260893 2.746276 1.760524 11 1 0 -3.127324 4.502722 1.695124 12 6 0 -1.422731 3.461953 0.923749 13 1 0 -1.088664 2.550308 0.424221 14 6 0 -0.516320 4.373651 1.277987 15 1 0 0.544495 4.231891 1.088735 16 1 0 -0.800863 5.298317 1.776896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088526 0.000000 3 H 1.086851 1.849534 0.000000 4 C 1.333501 2.118181 2.118988 0.000000 5 H 2.093238 3.076464 2.436772 1.091890 0.000000 6 C 2.521795 2.790425 3.512142 1.504222 2.208988 7 H 2.647515 2.460310 3.731655 2.141178 3.095722 8 H 3.227048 3.544517 4.140042 2.142809 2.558012 9 C 3.599721 3.908457 4.485747 2.540372 2.873362 10 H 3.519123 3.738929 4.335592 2.757815 3.173851 11 H 3.982314 4.534331 4.699169 2.771753 2.665212 12 C 4.884569 4.989627 5.855455 3.877574 4.273436 13 H 5.067735 4.934047 6.104585 4.274163 4.886675 14 C 6.019704 6.228834 6.942207 4.884355 5.066733 15 H 6.942370 7.050091 7.906731 5.855383 6.103742 16 H 6.228463 6.612493 7.049544 4.989066 4.932656 6 7 8 9 10 6 C 0.000000 7 H 1.097969 0.000000 8 H 1.099707 1.762690 0.000000 9 C 1.548195 2.177986 2.160909 0.000000 10 H 2.160810 2.514689 3.059489 1.099726 0.000000 11 H 2.177835 3.082331 2.514613 1.097975 1.762731 12 C 2.540500 2.772226 2.758197 1.504053 2.142715 13 H 2.874169 2.666508 3.174999 2.209031 2.557868 14 C 3.599683 3.982642 3.519287 2.521626 3.227053 15 H 4.485806 4.699618 4.335922 3.511948 4.139968 16 H 3.908151 4.534366 3.738639 2.790310 3.544704 11 12 13 14 15 11 H 0.000000 12 C 2.140994 0.000000 13 H 3.095682 1.091891 0.000000 14 C 2.647263 1.333513 2.093101 0.000000 15 H 3.731395 2.118962 2.436495 1.086849 0.000000 16 H 2.460096 2.118209 3.076380 1.088523 1.849546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999283 -0.202929 -0.150343 2 1 0 3.037506 -1.289160 -0.209763 3 1 0 3.922400 0.327030 -0.369986 4 6 0 1.879306 0.440880 0.180392 5 1 0 1.889699 1.531792 0.225440 6 6 0 0.560244 -0.212346 0.490320 7 1 0 0.673187 -1.304313 0.470598 8 1 0 0.243666 0.053449 1.509381 9 6 0 -0.560262 0.212001 -0.490141 10 1 0 -0.243487 -0.053760 -1.509171 11 1 0 -0.672997 1.303993 -0.470303 12 6 0 -1.879394 -0.440860 -0.180567 13 1 0 -1.890546 -1.531732 -0.226407 14 6 0 -2.999172 0.203224 0.150356 15 1 0 -3.922483 -0.326545 0.369633 16 1 0 -3.036977 1.289428 0.210475 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2780795 1.3347595 1.3143654 ********************************************************************** 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 -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80864 -0.76793 -0.70913 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47485 -0.45810 -0.43917 Alpha occ. eigenvalues -- -0.40102 -0.39954 -0.38020 -0.35059 -0.33829 Alpha occ. eigenvalues -- -0.32902 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10995 0.11369 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15795 0.18784 0.18830 Alpha virt. eigenvalues -- 0.19134 0.20591 0.24359 0.29686 0.31248 Alpha virt. eigenvalues -- 0.37523 0.37742 0.48795 0.51646 0.53033 Alpha virt. eigenvalues -- 0.53181 0.54842 0.58046 0.60563 0.60757 Alpha virt. eigenvalues -- 0.65082 0.66979 0.67848 0.68782 0.70380 Alpha virt. eigenvalues -- 0.74655 0.76290 0.79368 0.83498 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87551 0.90044 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95924 0.96569 0.99386 1.10446 Alpha virt. eigenvalues -- 1.17501 1.18901 1.30472 1.30962 1.33683 Alpha virt. eigenvalues -- 1.37825 1.47356 1.48769 1.60921 1.62171 Alpha virt. eigenvalues -- 1.67721 1.71134 1.75442 1.85538 1.90207 Alpha virt. eigenvalues -- 1.91173 1.94115 1.98929 1.99921 2.01708 Alpha virt. eigenvalues -- 2.08908 2.13618 2.20155 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34893 2.35735 2.41832 2.46357 2.51932 Alpha virt. eigenvalues -- 2.59873 2.61722 2.78462 2.78810 2.85141 Alpha virt. eigenvalues -- 2.93641 4.10564 4.12833 4.18609 4.32157 Alpha virt. eigenvalues -- 4.39385 4.51481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007064 0.368714 0.365374 0.685006 -0.047487 -0.032348 2 H 0.368714 0.574903 -0.043783 -0.035264 0.006119 -0.012402 3 H 0.365374 -0.043783 0.568435 -0.024687 -0.008202 0.004902 4 C 0.685006 -0.035264 -0.024687 4.770333 0.367097 0.388339 5 H -0.047487 0.006119 -0.008202 0.367097 0.610180 -0.056916 6 C -0.032348 -0.012402 0.004902 0.388339 -0.056916 5.054632 7 H -0.006765 0.007082 0.000054 -0.037922 0.005400 0.367795 8 H 0.000815 0.000154 -0.000207 -0.032387 -0.001955 0.363117 9 C -0.001592 0.000191 -0.000103 -0.041048 -0.002112 0.351898 10 H 0.001650 0.000066 -0.000051 0.000501 -0.000168 -0.043999 11 H 0.000083 0.000020 0.000005 -0.002066 0.004049 -0.038457 12 C -0.000045 -0.000008 0.000002 0.003961 0.000030 -0.041045 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001594 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C -0.006765 0.000815 -0.001592 0.001650 0.000083 -0.000045 2 H 0.007082 0.000154 0.000191 0.000066 0.000020 -0.000008 3 H 0.000054 -0.000207 -0.000103 -0.000051 0.000005 0.000002 4 C -0.037922 -0.032387 -0.041048 0.000501 -0.002066 0.003961 5 H 0.005400 -0.001955 -0.002112 -0.000168 0.004049 0.000030 6 C 0.367795 0.363117 0.351898 -0.043999 -0.038457 -0.041045 7 H 0.597665 -0.035497 -0.038440 -0.004588 0.005350 -0.002058 8 H -0.035497 0.596223 -0.043984 0.006298 -0.004589 0.000500 9 C -0.038440 -0.043984 5.054586 0.363117 0.367806 0.388371 10 H -0.004588 0.006298 0.363117 0.596233 -0.035491 -0.032386 11 H 0.005350 -0.004589 0.367806 -0.035491 0.597681 -0.037937 12 C -0.002058 0.000500 0.388371 -0.032386 -0.037937 4.770292 13 H 0.004039 -0.000168 -0.056904 -0.001961 0.005401 0.367103 14 C 0.000082 0.001651 -0.032353 0.000819 -0.006770 0.684999 15 H 0.000005 -0.000051 0.004903 -0.000207 0.000054 -0.024686 16 H 0.000020 0.000066 -0.012403 0.000154 0.007086 -0.035271 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001594 -0.000103 0.000191 7 H 0.004039 0.000082 0.000005 0.000020 8 H -0.000168 0.001651 -0.000051 0.000066 9 C -0.056904 -0.032353 0.004903 -0.012403 10 H -0.001961 0.000819 -0.000207 0.000154 11 H 0.005401 -0.006770 0.000054 0.007086 12 C 0.367103 0.684999 -0.024686 -0.035271 13 H 0.610178 -0.047492 -0.008205 0.006121 14 C -0.047492 5.007073 0.365373 0.368716 15 H -0.008205 0.365373 0.568442 -0.043782 16 H 0.006121 0.368716 -0.043782 0.574909 Mulliken charges: 1 1 C -0.340469 2 H 0.134208 3 H 0.138260 4 C -0.041842 5 H 0.123958 6 C -0.301904 7 H 0.137778 8 H 0.150015 9 C -0.301933 10 H 0.150016 11 H 0.137778 12 C -0.041823 13 H 0.123960 14 C -0.340457 15 H 0.138254 16 H 0.134202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068001 4 C 0.082116 6 C -0.014111 9 C -0.014139 12 C 0.082137 14 C -0.068002 Electronic spatial extent (au): = 926.2729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3818 YY= -35.8024 ZZ= -40.5339 XY= 0.1565 XZ= -1.1408 YZ= 0.4393 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1425 YY= 2.4370 ZZ= -2.2945 XY= 0.1565 XZ= -1.1408 YZ= 0.4393 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 0.0004 XYY= 0.0000 XXY= -0.0041 XXZ= -0.0020 XZZ= -0.0001 YZZ= -0.0006 YYZ= -0.0004 XYZ= -0.0050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4963 YYYY= -100.4446 ZZZZ= -83.7573 XXXY= 8.2857 XXXZ= -27.2842 YYYX= -1.2021 YYYZ= 0.9539 ZZZX= 0.3441 ZZZY= 0.9024 XXYY= -187.1081 XXZZ= -215.9140 YYZZ= -33.4063 XXYZ= 0.2091 YYXZ= -0.4419 ZZXY= 0.0974 N-N= 2.114860610583D+02 E-N=-9.649386327935D+02 KE= 2.322230548538D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d)|C6H10|YC8512|19-Ja n-2016|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-6.0955096375,2.7796126842,-0.324676285 3|H,-5.8112597113,1.8552329768,-0.8242899077|H,-7.1562475882,2.9213611 404,-0.1349743421|C,-5.1888528516,3.6910190907,0.0296355347|H,-5.52232 05333,4.6023999204,0.5300443819|C,-3.7051053142,3.5710459123,-0.186660 3875|H,-3.4843576244,2.6501815784,-0.7423720126|H,-3.350791593,4.40658 95494,-0.8076946739|C,-2.9063874532,3.5818107813,1.1395529308|H,-3.260 8932035,2.7462763546,1.7605244584|H,-3.1273235643,4.5027220019,1.69512 3849|C,-1.4227309269,3.4619534025,0.9237486892|H,-1.0886637006,2.55030 78502,0.4242211664|C,-0.5163202837,4.3736507895,1.2779866848|H,0.54449 50132,4.2318907998,1.0887347586|H,-0.8008633874,5.2983167876,1.7768963 051||Version=EM64W-G09RevD.01|State=1-A|HF=-234.6117116|RMSD=2.356e-00 9|RMSF=2.282e-005|Dipole=0.0000212,-0.0000564,0.0000145|Quadrupole=0.2 94263,1.1102228,-1.4044858,-0.2298301,-0.6817827,1.3334858|PG=C01 [X(C 6H10)]||@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 4 minutes 49.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 15:20:08 2016.