Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4036. 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 21-Oct-2013 ****************************************** %chk=H:\Y3C Physical\lkb_anti2_opt_631gd.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95623 -0.21905 0.14664 H 2.97479 -1.29351 0.15376 H 3.87276 0.2744 0.40858 C 1.87027 0.45419 -0.16916 H 1.89039 1.53092 -0.16492 C 0.5439 -0.16951 -0.52768 H 0.20994 0.19818 -1.49292 H 0.64933 -1.24648 -0.60317 C -0.54387 0.16963 0.52736 H -0.64935 1.24661 0.60286 H -0.20986 -0.19807 1.49258 C -1.87019 -0.45421 0.16902 H -1.8902 -1.53096 0.16522 C -2.95631 0.21895 -0.14635 H -2.975 1.29343 -0.1534 H -3.87299 -0.27456 -0.4076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3162 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0856 estimate D2E/DX2 ! ! R7 R(6,8) 1.0847 estimate D2E/DX2 ! ! R8 R(6,9) 1.5529 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0855 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3162 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3124 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8216 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8658 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6745 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.81 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.507 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9799 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9666 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3488 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7168 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3397 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4023 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.404 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3367 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3514 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7178 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9705 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9736 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5019 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8077 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6825 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8233 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8654 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3111 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9907 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.1034 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1818 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.0692 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -125.2532 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.7898 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6425 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 55.8179 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 174.2814 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.2864 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.2408 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.9307 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -179.9911 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.8277 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -179.9993 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.9404 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -179.9988 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.8297 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2307 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.3039 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6658 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.2573 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7729 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.7941 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.2361 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.0912 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.1082 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9791 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1785 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956226 -0.219049 0.146636 2 1 0 2.974792 -1.293515 0.153760 3 1 0 3.872758 0.274396 0.408581 4 6 0 1.870273 0.454192 -0.169157 5 1 0 1.890386 1.530921 -0.164919 6 6 0 0.543896 -0.169509 -0.527681 7 1 0 0.209935 0.198181 -1.492924 8 1 0 0.649335 -1.246479 -0.603167 9 6 0 -0.543867 0.169630 0.527364 10 1 0 -0.649345 1.246608 0.602858 11 1 0 -0.209856 -0.198066 1.492578 12 6 0 -1.870188 -0.454210 0.169018 13 1 0 -1.890198 -1.530962 0.165223 14 6 0 -2.956308 0.218953 -0.146347 15 1 0 -2.975003 1.293433 -0.153395 16 1 0 -3.872994 -0.274555 -0.407596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074650 0.000000 3 H 1.073374 1.824725 0.000000 4 C 1.316158 2.092538 2.091902 0.000000 5 H 2.072553 3.042192 2.416103 1.076926 0.000000 6 C 2.505294 2.763514 3.486397 1.508913 2.199113 7 H 3.225578 3.546993 4.127687 2.138836 2.522639 8 H 2.634306 2.445998 3.705017 2.138068 3.073470 9 C 3.542129 3.829012 4.419464 2.528673 2.873666 10 H 3.918728 4.448402 4.629509 2.751801 2.668436 11 H 3.440360 3.624145 4.250412 2.741120 3.185546 12 C 4.832192 4.917164 5.793936 3.864015 4.265464 13 H 5.020886 4.870795 6.044022 4.265418 4.876161 14 C 5.935971 6.128261 6.851800 4.832364 5.021161 15 H 6.128385 6.495130 6.945940 4.917446 4.871195 16 H 6.851898 6.945904 7.807955 5.794225 6.044434 6 7 8 9 10 6 C 0.000000 7 H 1.085550 0.000000 8 H 1.084748 1.752650 0.000000 9 C 1.552856 2.156524 2.169607 0.000000 10 H 2.169638 2.495969 3.058847 1.084761 0.000000 11 H 2.156479 3.040798 2.495901 1.085541 1.752665 12 C 2.528685 2.741274 2.751719 1.508879 2.138097 13 H 2.873758 3.185898 2.668442 2.199038 3.073457 14 C 3.542280 3.440755 3.918780 2.505233 2.634286 15 H 3.829222 3.624603 4.448513 2.763474 2.445976 16 H 4.419770 4.251086 4.629723 3.486336 3.704978 11 12 13 14 15 11 H 0.000000 12 C 2.138720 0.000000 13 H 2.522307 1.076945 0.000000 14 C 3.225365 1.316154 2.072648 0.000000 15 H 3.546806 2.092564 3.042290 1.074666 0.000000 16 H 4.127359 2.091887 2.416228 1.073365 1.824717 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 2.956226 0.219049 -0.146636 2 1 0 2.974792 1.293515 -0.153760 3 1 0 3.872758 -0.274396 -0.408581 4 6 0 1.870273 -0.454192 0.169157 5 1 0 1.890386 -1.530921 0.164919 6 6 0 0.543896 0.169509 0.527681 7 1 0 0.209935 -0.198181 1.492924 8 1 0 0.649335 1.246479 0.603167 9 6 0 -0.543867 -0.169630 -0.527364 10 1 0 -0.649345 -1.246608 -0.602858 11 1 0 -0.209856 0.198066 -1.492578 12 6 0 -1.870188 0.454210 -0.169018 13 1 0 -1.890198 1.530962 -0.165223 14 6 0 -2.956308 -0.218953 0.146347 15 1 0 -2.975003 -1.293433 0.153395 16 1 0 -3.872994 0.274555 0.407596 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037030 1.3638851 1.3466677 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 213.0951406051 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 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609548696 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18231 -10.17030 Alpha occ. eigenvalues -- -10.17030 -0.81016 -0.77125 -0.71179 -0.63159 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47883 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38036 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32615 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02331 0.03337 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16313 0.19168 0.19233 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24098 0.29672 0.31577 Alpha virt. eigenvalues -- 0.37756 0.38180 0.48663 0.50988 0.53036 Alpha virt. eigenvalues -- 0.53214 0.54912 0.58117 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65289 0.67154 0.68469 0.69643 0.70103 Alpha virt. eigenvalues -- 0.75212 0.76898 0.79559 0.84321 0.85745 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90953 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94560 0.96764 0.97901 1.00197 1.11372 Alpha virt. eigenvalues -- 1.18443 1.19747 1.31241 1.32491 1.34806 Alpha virt. eigenvalues -- 1.37443 1.47134 1.49151 1.60032 1.61918 Alpha virt. eigenvalues -- 1.68263 1.71866 1.75976 1.84557 1.91065 Alpha virt. eigenvalues -- 1.92667 1.95284 2.00605 2.00711 2.02947 Alpha virt. eigenvalues -- 2.10829 2.14556 2.21388 2.25220 2.26401 Alpha virt. eigenvalues -- 2.37028 2.38050 2.43401 2.47893 2.51595 Alpha virt. eigenvalues -- 2.61160 2.64067 2.79173 2.80634 2.87304 Alpha virt. eigenvalues -- 2.94866 4.11922 4.14380 4.19008 4.33370 Alpha virt. eigenvalues -- 4.40024 4.51778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993753 0.370517 0.366703 0.696098 -0.049098 -0.032579 2 H 0.370517 0.575948 -0.045745 -0.035492 0.006652 -0.013611 3 H 0.366703 -0.045745 0.570543 -0.024942 -0.008987 0.005339 4 C 0.696098 -0.035492 -0.024942 4.758321 0.368938 0.389218 5 H -0.049098 0.006652 -0.008987 0.368938 0.610594 -0.057385 6 C -0.032579 -0.013611 0.005339 0.389218 -0.057385 5.051660 7 H 0.001492 0.000174 -0.000224 -0.031318 -0.002378 0.364670 8 H -0.007222 0.007240 0.000047 -0.037334 0.005550 0.369316 9 C -0.002438 0.000233 -0.000113 -0.043170 -0.001889 0.355123 10 H 0.000078 0.000025 0.000005 -0.002161 0.003954 -0.038305 11 H 0.002033 0.000101 -0.000066 0.000365 -0.000183 -0.043143 12 C -0.000024 -0.000013 0.000002 0.004243 0.000007 -0.043174 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001889 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002432 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000233 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 7 8 9 10 11 12 1 C 0.001492 -0.007222 -0.002438 0.000078 0.002033 -0.000024 2 H 0.000174 0.007240 0.000233 0.000025 0.000101 -0.000013 3 H -0.000224 0.000047 -0.000113 0.000005 -0.000066 0.000002 4 C -0.031318 -0.037334 -0.043170 -0.002161 0.000365 0.004243 5 H -0.002378 0.005550 -0.001889 0.003954 -0.000183 0.000007 6 C 0.364670 0.369316 0.355123 -0.038305 -0.043143 -0.043174 7 H 0.592132 -0.035779 -0.043136 -0.004715 0.006385 0.000365 8 H -0.035779 0.594871 -0.038307 0.005538 -0.004715 -0.002162 9 C -0.043136 -0.038307 5.051636 0.369320 0.364674 0.389232 10 H -0.004715 0.005538 0.369320 0.594862 -0.035776 -0.037334 11 H 0.006385 -0.004715 0.364674 -0.035776 0.592134 -0.031322 12 C 0.000365 -0.002162 0.389232 -0.037334 -0.031322 4.758299 13 H -0.000183 0.003953 -0.057387 0.005550 -0.002380 0.368938 14 C 0.002030 0.000078 -0.032578 -0.007221 0.001489 0.696094 15 H 0.000100 0.000025 -0.013611 0.007239 0.000174 -0.035487 16 H -0.000066 0.000005 0.005339 0.000047 -0.000224 -0.024942 13 14 15 16 1 C 0.000001 -0.000002 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 0.000007 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001889 -0.002432 0.000233 -0.000113 7 H -0.000183 0.002030 0.000100 -0.000066 8 H 0.003953 0.000078 0.000025 0.000005 9 C -0.057387 -0.032578 -0.013611 0.005339 10 H 0.005550 -0.007221 0.007239 0.000047 11 H -0.002380 0.001489 0.000174 -0.000224 12 C 0.368938 0.696094 -0.035487 -0.024942 13 H 0.610585 -0.049091 0.006650 -0.008985 14 C -0.049091 4.993765 0.370517 0.366701 15 H 0.006650 0.370517 0.575942 -0.045745 16 H -0.008985 0.366701 -0.045745 0.570542 Mulliken charges: 1 1 C -0.339313 2 H 0.133969 3 H 0.137438 4 C -0.042739 5 H 0.124219 6 C -0.302931 7 H 0.150451 8 H 0.138894 9 C -0.302928 10 H 0.138894 11 H 0.150456 12 C -0.042722 13 H 0.124226 14 C -0.339325 15 H 0.133974 16 H 0.137437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067906 4 C 0.081480 6 C -0.013586 9 C -0.013578 12 C 0.081503 14 C -0.067914 Electronic spatial extent (au): = 908.1743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= -0.0006 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4338 YY= -35.6266 ZZ= -40.3332 XY= -0.1192 XZ= -1.2082 YZ= -0.2600 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3026 YY= 2.5046 ZZ= -2.2020 XY= -0.1192 XZ= -1.2082 YZ= -0.2600 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0083 YYY= 0.0002 ZZZ= 0.0000 XYY= -0.0006 XXY= -0.0007 XXZ= -0.0095 XZZ= 0.0021 YZZ= -0.0001 YYZ= -0.0011 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9387 YYYY= -98.7767 ZZZZ= -86.3457 XXXY= -6.2912 XXXZ= -27.8356 YYYX= 0.9408 YYYZ= -0.2274 ZZZX= 0.0969 ZZZY= -1.1444 XXYY= -182.6322 XXZZ= -209.6545 YYZZ= -33.1653 XXYZ= 1.1735 YYXZ= -0.2592 ZZXY= -0.1621 N-N= 2.130951406051D+02 E-N=-9.683907212352D+02 KE= 2.325011830856D+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 0.010331235 -0.004739513 0.002946119 2 1 0.000132939 -0.010014025 -0.000029548 3 1 0.008670723 0.004418589 0.002531328 4 6 -0.019020904 -0.001578332 -0.007150231 5 1 0.000417630 0.010247929 0.000307001 6 6 0.003604969 0.008502558 0.012506042 7 1 -0.002837737 0.002118379 -0.007760625 8 1 0.000989824 -0.008121036 -0.001387732 9 6 -0.003580784 -0.008492846 -0.012518779 10 1 -0.000990844 0.008111220 0.001385049 11 1 0.002841649 -0.002115301 0.007768326 12 6 0.019012640 0.001574820 0.007179421 13 1 -0.000425090 -0.010232833 -0.000326063 14 6 -0.010344927 0.004741734 -0.002929490 15 1 -0.000126503 0.010001244 0.000020799 16 1 -0.008674822 -0.004422587 -0.002541616 ------------------------------------------------------------------- Cartesian Forces: Max 0.019020904 RMS 0.007197311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022385836 RMS 0.005332146 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 0.00648 0.00648 0.01715 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27410 0.31460 0.31463 Eigenvalues --- 0.35332 0.35333 0.35425 0.35427 0.36366 Eigenvalues --- 0.36368 0.36647 0.36649 0.36807 0.36808 Eigenvalues --- 0.62898 0.62899 RFO step: Lambda=-4.26514496D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02356194 RMS(Int)= 0.00008670 Iteration 2 RMS(Cart)= 0.00008903 RMS(Int)= 0.00001709 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.01001 0.00000 0.02701 0.02701 2.05780 R2 2.02838 0.01005 0.00000 0.02700 0.02700 2.05539 R3 2.48718 0.02238 0.00000 0.03535 0.03535 2.52253 R4 2.03509 0.01026 0.00000 0.02787 0.02787 2.06297 R5 2.85143 -0.00055 0.00000 -0.00172 -0.00172 2.84972 R6 2.05139 0.00849 0.00000 0.02375 0.02375 2.07514 R7 2.04988 0.00825 0.00000 0.02302 0.02302 2.07290 R8 2.93447 0.00007 0.00000 0.00027 0.00027 2.93474 R9 2.04990 0.00824 0.00000 0.02300 0.02300 2.07290 R10 2.05138 0.00850 0.00000 0.02376 0.02376 2.07514 R11 2.85137 -0.00052 0.00000 -0.00164 -0.00164 2.84973 R12 2.03513 0.01024 0.00000 0.02783 0.02783 2.06296 R13 2.48717 0.02239 0.00000 0.03535 0.03535 2.52252 R14 2.03082 0.01000 0.00000 0.02698 0.02698 2.05780 R15 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539 A1 2.03003 -0.00011 0.00000 -0.00068 -0.00068 2.02936 A2 2.12619 -0.00024 0.00000 -0.00147 -0.00147 2.12471 A3 2.12696 0.00035 0.00000 0.00215 0.00215 2.12911 A4 2.08871 -0.00108 0.00000 -0.00529 -0.00529 2.08342 A5 2.17834 0.00156 0.00000 0.00696 0.00696 2.18531 A6 2.01598 -0.00049 0.00000 -0.00171 -0.00171 2.01427 A7 1.91951 -0.00056 0.00000 -0.00064 -0.00065 1.91886 A8 1.91928 -0.00119 0.00000 -0.00428 -0.00434 1.91494 A9 1.94340 0.00303 0.00000 0.01626 0.01622 1.95963 A10 1.88001 -0.00007 0.00000 -0.00962 -0.00964 1.87038 A11 1.89088 -0.00106 0.00000 -0.00490 -0.00492 1.88596 A12 1.90943 -0.00024 0.00000 0.00235 0.00232 1.91175 A13 1.90946 -0.00024 0.00000 0.00231 0.00229 1.91175 A14 1.89083 -0.00106 0.00000 -0.00487 -0.00489 1.88594 A15 1.94345 0.00303 0.00000 0.01626 0.01622 1.95967 A16 1.88003 -0.00007 0.00000 -0.00963 -0.00965 1.87038 A17 1.91935 -0.00120 0.00000 -0.00433 -0.00440 1.91495 A18 1.91940 -0.00055 0.00000 -0.00058 -0.00059 1.91881 A19 2.01589 -0.00048 0.00000 -0.00165 -0.00165 2.01424 A20 2.17830 0.00157 0.00000 0.00701 0.00701 2.18531 A21 2.08885 -0.00110 0.00000 -0.00541 -0.00541 2.08344 A22 2.12622 -0.00025 0.00000 -0.00151 -0.00151 2.12470 A23 2.12695 0.00036 0.00000 0.00217 0.00217 2.12912 A24 2.03001 -0.00011 0.00000 -0.00066 -0.00066 2.02935 D1 3.14143 0.00004 0.00000 0.00060 0.00060 -3.14116 D2 0.01926 0.00009 0.00000 0.00318 0.00318 0.02244 D3 -0.00317 0.00002 0.00000 0.00004 0.00004 -0.00313 D4 -3.12535 0.00007 0.00000 0.00262 0.00262 -3.12272 D5 -2.18608 0.00056 0.00000 0.01564 0.01564 -2.17044 D6 -0.11850 -0.00060 0.00000 0.00083 0.00084 -0.11766 D7 2.00089 0.00030 0.00000 0.01169 0.01168 2.01256 D8 0.97421 0.00061 0.00000 0.01816 0.01817 0.99237 D9 3.04178 -0.00054 0.00000 0.00336 0.00337 3.04516 D10 -1.12201 0.00035 0.00000 0.01422 0.01421 -1.10780 D11 1.01649 -0.00032 0.00000 -0.00688 -0.00692 1.00957 D12 -1.02854 0.00050 0.00000 0.00612 0.00609 -1.02244 D13 -3.14144 0.00000 0.00000 -0.00009 -0.00009 -3.14153 D14 -1.09655 -0.00082 0.00000 -0.01299 -0.01300 -1.10955 D15 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D16 1.02870 -0.00050 0.00000 -0.00619 -0.00617 1.02253 D17 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D18 1.09658 0.00082 0.00000 0.01299 0.01301 1.10959 D19 -1.01632 0.00032 0.00000 0.00679 0.00683 -1.00949 D20 1.12232 -0.00036 0.00000 -0.01457 -0.01456 1.10776 D21 -2.00130 -0.00029 0.00000 -0.01133 -0.01131 -2.01261 D22 -3.04136 0.00053 0.00000 -0.00378 -0.00380 -3.04516 D23 0.11821 0.00060 0.00000 -0.00054 -0.00055 0.11766 D24 -0.97379 -0.00062 0.00000 -0.01860 -0.01860 -0.99239 D25 2.18578 -0.00055 0.00000 -0.01535 -0.01536 2.17043 D26 -0.01904 -0.00009 0.00000 -0.00329 -0.00328 -0.02233 D27 3.12603 -0.00009 0.00000 -0.00336 -0.00336 3.12267 D28 3.14123 -0.00003 0.00000 0.00004 0.00004 3.14127 D29 0.00312 -0.00003 0.00000 -0.00004 -0.00004 0.00308 Item Value Threshold Converged? Maximum Force 0.022386 0.000450 NO RMS Force 0.005332 0.000300 NO Maximum Displacement 0.078457 0.001800 NO RMS Displacement 0.023527 0.001200 NO Predicted change in Energy=-2.159467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986590 -0.224094 0.145577 2 1 0 3.011109 -1.312757 0.148475 3 1 0 3.914276 0.279088 0.408671 4 6 0 1.879364 0.452484 -0.167715 5 1 0 1.898242 1.543958 -0.158655 6 6 0 0.551249 -0.168788 -0.520153 7 1 0 0.216418 0.194254 -1.500942 8 1 0 0.660973 -1.257430 -0.598125 9 6 0 -0.551257 0.168836 0.520181 10 1 0 -0.660992 1.257476 0.598140 11 1 0 -0.216397 -0.194191 1.500966 12 6 0 -1.879380 -0.452486 0.167845 13 1 0 -1.898197 -1.543960 0.158813 14 6 0 -2.986651 0.224042 -0.145386 15 1 0 -3.011174 1.312703 -0.148401 16 1 0 -3.914330 -0.279166 -0.408458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088943 0.000000 3 H 1.087663 1.848616 0.000000 4 C 1.334863 2.120590 2.122064 0.000000 5 H 2.098349 3.081173 2.446661 1.091676 0.000000 6 C 2.525300 2.794037 3.517564 1.508005 2.208749 7 H 3.249599 3.577983 4.162688 2.146990 2.540073 8 H 2.651296 2.466498 3.736108 2.143252 3.093823 9 C 3.579257 3.876046 4.468285 2.541962 2.889952 10 H 3.962918 4.504734 4.682544 2.772716 2.684118 11 H 3.478089 3.673856 4.298786 2.755885 3.201126 12 C 4.871378 4.965615 5.844625 3.880686 4.285186 13 H 5.059977 4.914758 6.096783 4.285134 4.903975 14 C 5.997090 6.198487 6.923352 4.871425 5.060092 15 H 6.198495 6.576403 7.024282 4.965653 4.914870 16 H 6.923344 7.024258 7.890908 5.844669 6.096899 6 7 8 9 10 6 C 0.000000 7 H 1.098116 0.000000 8 H 1.096931 1.766378 0.000000 9 C 1.552998 2.162153 2.180446 0.000000 10 H 2.180444 2.511261 3.082757 1.096930 0.000000 11 H 2.162140 3.057723 2.511263 1.098117 1.766380 12 C 2.542004 2.755992 2.772732 1.508010 2.143266 13 H 2.889962 3.201213 2.684103 2.208734 3.093820 14 C 3.579316 3.478228 3.962940 2.525306 2.651321 15 H 3.876064 3.673914 4.504720 2.794034 2.466521 16 H 4.468340 4.298922 4.682561 3.517576 3.736136 11 12 13 14 15 11 H 0.000000 12 C 2.146961 0.000000 13 H 2.540020 1.091674 0.000000 14 C 3.249569 1.334860 2.098357 0.000000 15 H 3.577977 2.120580 3.081173 1.088942 0.000000 16 H 4.162671 2.122072 2.446691 1.087665 1.848613 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 2.987061 0.217724 -0.145776 2 1 0 3.013701 1.306318 -0.152816 3 1 0 3.913816 -0.288261 -0.406766 4 6 0 1.878459 -0.455499 0.169869 5 1 0 1.895214 -1.547035 0.164970 6 6 0 0.551489 0.169694 0.519673 7 1 0 0.215763 -0.188957 1.501770 8 1 0 0.663318 1.258409 0.593520 9 6 0 -0.551471 -0.169744 -0.519588 10 1 0 -0.663312 -1.258458 -0.593422 11 1 0 -0.215717 0.188892 -1.501682 12 6 0 -1.878451 0.455499 -0.169887 13 1 0 -1.895144 1.547034 -0.165017 14 6 0 -2.987097 -0.217675 0.145697 15 1 0 -3.013740 -1.306267 0.152854 16 1 0 -3.913845 0.288336 0.406665 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8623901 1.3408850 1.3227790 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 211.4201455514 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= 3.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_anti2_opt_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001818 -0.000005 0.000659 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612446 A.U. after 11 cycles NFock= 11 Conv=0.20D-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 -0.000549223 0.000961282 -0.000253387 2 1 -0.000347739 0.000287783 -0.000041271 3 1 -0.000529578 0.000030914 -0.000316569 4 6 -0.000941785 -0.001781968 -0.000354680 5 1 0.000666572 -0.000004883 0.000374600 6 6 0.001030792 0.001716495 0.002974624 7 1 0.000044122 -0.000276444 -0.000765475 8 1 -0.000187374 -0.000442063 -0.000375063 9 6 -0.001034897 -0.001720110 -0.002970123 10 1 0.000186518 0.000442526 0.000375013 11 1 -0.000042613 0.000278662 0.000765555 12 6 0.000948692 0.001782191 0.000351646 13 1 -0.000669300 0.000003661 -0.000373397 14 6 0.000549325 -0.000960177 0.000243011 15 1 0.000346285 -0.000286443 0.000045488 16 1 0.000530203 -0.000031426 0.000320027 ------------------------------------------------------------------- Cartesian Forces: Max 0.002974624 RMS 0.000925219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001973895 RMS 0.000580876 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3614D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04090 0.05360 0.05418 0.09242 0.09252 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21836 0.21956 Eigenvalues --- 0.22001 0.22006 0.27315 0.30861 0.31462 Eigenvalues --- 0.34863 0.35332 0.35393 0.35426 0.36367 Eigenvalues --- 0.36372 0.36648 0.36699 0.36807 0.37729 Eigenvalues --- 0.62899 0.67101 RFO step: Lambda=-9.81357240D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01817. Iteration 1 RMS(Cart)= 0.00877815 RMS(Int)= 0.00003359 Iteration 2 RMS(Cart)= 0.00004586 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R2 2.05539 -0.00051 -0.00049 -0.00033 -0.00082 2.05456 R3 2.52253 -0.00197 -0.00064 -0.00172 -0.00236 2.52016 R4 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R5 2.84972 -0.00184 0.00003 -0.00581 -0.00578 2.84394 R6 2.07514 0.00058 -0.00043 0.00252 0.00208 2.07722 R7 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R8 2.93474 -0.00153 0.00000 -0.00547 -0.00547 2.92927 R9 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R10 2.07514 0.00058 -0.00043 0.00252 0.00208 2.07722 R11 2.84973 -0.00184 0.00003 -0.00581 -0.00578 2.84394 R12 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R13 2.52252 -0.00197 -0.00064 -0.00172 -0.00236 2.52016 R14 2.05780 -0.00029 -0.00049 0.00024 -0.00025 2.05755 R15 2.05539 -0.00051 -0.00049 -0.00034 -0.00083 2.05456 A1 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204 A2 2.12471 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A3 2.12911 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A4 2.08342 -0.00076 0.00010 -0.00486 -0.00477 2.07866 A5 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A6 2.01427 0.00077 0.00003 0.00466 0.00469 2.01896 A7 1.91886 -0.00021 0.00001 -0.00114 -0.00113 1.91773 A8 1.91494 0.00003 0.00008 0.00120 0.00128 1.91621 A9 1.95963 0.00037 -0.00029 0.00341 0.00311 1.96274 A10 1.87038 -0.00024 0.00018 -0.00541 -0.00523 1.86514 A11 1.88596 0.00012 0.00009 0.00116 0.00125 1.88721 A12 1.91175 -0.00009 -0.00004 0.00035 0.00031 1.91206 A13 1.91175 -0.00009 -0.00004 0.00035 0.00030 1.91205 A14 1.88594 0.00012 0.00009 0.00118 0.00127 1.88721 A15 1.95967 0.00036 -0.00029 0.00338 0.00308 1.96275 A16 1.87038 -0.00024 0.00018 -0.00541 -0.00524 1.86514 A17 1.91495 0.00003 0.00008 0.00118 0.00126 1.91621 A18 1.91881 -0.00021 0.00001 -0.00110 -0.00109 1.91772 A19 2.01424 0.00077 0.00003 0.00468 0.00471 2.01895 A20 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A21 2.08344 -0.00076 0.00010 -0.00488 -0.00478 2.07866 A22 2.12470 -0.00026 0.00003 -0.00163 -0.00160 2.12310 A23 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A24 2.02935 0.00044 0.00001 0.00267 0.00268 2.03204 D1 -3.14116 -0.00001 -0.00001 0.00025 0.00024 -3.14092 D2 0.02244 -0.00008 -0.00006 -0.00308 -0.00313 0.01930 D3 -0.00313 -0.00010 0.00000 -0.00242 -0.00243 -0.00556 D4 -3.12272 -0.00017 -0.00005 -0.00576 -0.00580 -3.12852 D5 -2.17044 0.00035 -0.00028 0.02040 0.02012 -2.15032 D6 -0.11766 -0.00006 -0.00002 0.01385 0.01384 -0.10383 D7 2.01256 0.00010 -0.00021 0.01747 0.01726 2.02982 D8 0.99237 0.00030 -0.00033 0.01729 0.01696 1.00933 D9 3.04516 -0.00011 -0.00006 0.01074 0.01067 3.05583 D10 -1.10780 0.00005 -0.00026 0.01436 0.01410 -1.09371 D11 1.00957 -0.00022 0.00013 -0.00412 -0.00399 1.00558 D12 -1.02244 0.00005 -0.00011 0.00148 0.00137 -1.02107 D13 -3.14153 0.00000 0.00000 -0.00008 -0.00008 3.14158 D14 -1.10955 -0.00027 0.00024 -0.00563 -0.00540 -1.11495 D15 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D16 1.02253 -0.00005 0.00011 -0.00159 -0.00148 1.02105 D17 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D18 1.10959 0.00027 -0.00024 0.00557 0.00534 1.11493 D19 -1.00949 0.00022 -0.00012 0.00401 0.00389 -1.00560 D20 1.10776 -0.00005 0.00026 -0.01431 -0.01404 1.09372 D21 -2.01261 -0.00010 0.00021 -0.01744 -0.01724 -2.02985 D22 -3.04516 0.00011 0.00007 -0.01073 -0.01066 -3.05582 D23 0.11766 0.00006 0.00001 -0.01387 -0.01386 0.10380 D24 -0.99239 -0.00030 0.00034 -0.01727 -0.01693 -1.00932 D25 2.17043 -0.00035 0.00028 -0.02041 -0.02013 2.15030 D26 -0.02233 0.00008 0.00006 0.00298 0.00304 -0.01929 D27 3.12267 0.00017 0.00006 0.00584 0.00590 3.12856 D28 3.14127 0.00001 0.00000 -0.00038 -0.00037 3.14090 D29 0.00308 0.00010 0.00000 0.00248 0.00249 0.00556 Item Value Threshold Converged? Maximum Force 0.001974 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025310 0.001800 NO RMS Displacement 0.008779 0.001200 NO Predicted change in Energy=-5.063208D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987688 -0.223951 0.142868 2 1 0 3.013614 -1.312447 0.139231 3 1 0 3.914879 0.281288 0.401929 4 6 0 1.878188 0.450526 -0.161461 5 1 0 1.899089 1.542194 -0.145327 6 6 0 0.553884 -0.171207 -0.514356 7 1 0 0.225505 0.183845 -1.501467 8 1 0 0.662780 -1.261141 -0.587951 9 6 0 -0.553894 0.171187 0.514433 10 1 0 -0.662778 1.261121 0.588035 11 1 0 -0.225517 -0.183875 1.501542 12 6 0 -1.878211 -0.450528 0.161544 13 1 0 -1.899120 -1.542196 0.145420 14 6 0 -2.987713 0.223960 -0.142747 15 1 0 -3.013628 1.312456 -0.139093 16 1 0 -3.914924 -0.281265 -0.401766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088811 0.000000 3 H 1.087227 1.849671 0.000000 4 C 1.333613 2.118415 2.119943 0.000000 5 H 2.094605 3.077680 2.439832 1.091987 0.000000 6 C 2.521533 2.789243 3.512922 1.504948 2.209413 7 H 3.240338 3.564313 4.152576 2.144317 2.546588 8 H 2.648596 2.461270 3.732975 2.142175 3.095652 9 C 3.582876 3.881889 4.471545 2.539663 2.886533 10 H 3.966045 4.510049 4.685046 2.770437 2.679550 11 H 3.488881 3.690737 4.309108 2.755652 3.194597 12 C 4.871207 4.967228 5.844077 3.876437 4.281718 13 H 5.061489 4.918107 6.098645 4.281725 4.901468 14 C 5.998968 6.201289 6.924286 4.871209 5.061481 15 H 6.201277 6.579911 7.025683 4.967222 4.918090 16 H 6.924302 7.025714 7.891021 5.844092 6.098648 6 7 8 9 10 6 C 0.000000 7 H 1.099219 0.000000 8 H 1.097829 1.764569 0.000000 9 C 1.550102 2.161360 2.178786 0.000000 10 H 2.178783 2.513084 3.082507 1.097829 0.000000 11 H 2.161359 3.058873 2.513077 1.099220 1.764570 12 C 2.539675 2.755659 2.770464 1.504950 2.142175 13 H 2.886545 3.194603 2.679581 2.209408 3.095647 14 C 3.582898 3.488911 3.966085 2.521536 2.648597 15 H 3.881910 3.690774 4.510083 2.789244 2.461269 16 H 4.471580 4.309156 4.685103 3.512927 3.732976 11 12 13 14 15 11 H 0.000000 12 C 2.144317 0.000000 13 H 2.546576 1.091987 0.000000 14 C 3.240331 1.333612 2.094608 0.000000 15 H 3.564303 2.118412 3.077680 1.088811 0.000000 16 H 4.152564 2.119945 2.439841 1.087227 1.849670 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 2.988235 0.213355 -0.147711 2 1 0 3.016684 1.301533 -0.171592 3 1 0 3.914300 -0.300416 -0.393688 4 6 0 1.877119 -0.450642 0.173306 5 1 0 1.895492 -1.542415 0.184787 6 6 0 0.554194 0.182876 0.510046 7 1 0 0.224812 -0.146342 1.505739 8 1 0 0.665603 1.274067 0.556084 9 6 0 -0.554185 -0.182860 -0.510026 10 1 0 -0.665582 -1.274051 -0.556071 11 1 0 -0.224804 0.146368 -1.505717 12 6 0 -1.877122 0.450641 -0.173292 13 1 0 -1.895503 1.542413 -0.184781 14 6 0 -2.988241 -0.213369 0.147688 15 1 0 -3.016678 -1.301547 0.171552 16 1 0 -3.914326 0.300387 0.393624 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0025348 1.3411341 1.3222769 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 211.5718420596 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= 3.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_anti2_opt_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.010556 -0.000185 0.000112 Ang= 1.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611681277 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 0.000275110 0.000057683 -0.000120004 2 1 -0.000070717 0.000189713 0.000046616 3 1 -0.000230831 -0.000049911 -0.000103490 4 6 -0.000283349 -0.000293185 -0.000188190 5 1 0.000115308 -0.000135678 0.000178592 6 6 0.000109243 0.000547897 0.000959727 7 1 0.000045232 -0.000187648 -0.000190647 8 1 -0.000016323 0.000017781 -0.000094221 9 6 -0.000110190 -0.000548028 -0.000960275 10 1 0.000016308 -0.000017266 0.000094383 11 1 -0.000045570 0.000187982 0.000190112 12 6 0.000285302 0.000292020 0.000190444 13 1 -0.000115906 0.000135386 -0.000179580 14 6 -0.000275816 -0.000056905 0.000120998 15 1 0.000070718 -0.000189500 -0.000047070 16 1 0.000231481 0.000049659 0.000102605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960275 RMS 0.000272826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410319 RMS 0.000141174 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.88D-05 DEPred=-5.06D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-02 DXNew= 5.6532D-01 1.7743D-01 Trust test= 1.36D+00 RLast= 5.91D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00471 0.00648 0.01703 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03219 0.04059 Eigenvalues --- 0.04061 0.04986 0.05406 0.09170 0.09291 Eigenvalues --- 0.12813 0.12885 0.15551 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21283 0.21948 Eigenvalues --- 0.22000 0.22036 0.27152 0.31462 0.31906 Eigenvalues --- 0.35071 0.35332 0.35426 0.35488 0.36367 Eigenvalues --- 0.36431 0.36648 0.36712 0.36807 0.37332 Eigenvalues --- 0.62899 0.68188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.71517150D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50793 -0.50793 Iteration 1 RMS(Cart)= 0.01155310 RMS(Int)= 0.00004740 Iteration 2 RMS(Cart)= 0.00006684 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05756 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 R2 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R3 2.52016 -0.00016 -0.00120 0.00086 -0.00034 2.51982 R4 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R5 2.84394 -0.00030 -0.00293 0.00055 -0.00239 2.84155 R6 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R7 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07507 R8 2.92927 -0.00041 -0.00278 -0.00034 -0.00312 2.92615 R9 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07507 R10 2.07722 0.00010 0.00106 -0.00005 0.00101 2.07824 R11 2.84394 -0.00031 -0.00294 0.00054 -0.00239 2.84155 R12 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R13 2.52016 -0.00016 -0.00120 0.00086 -0.00034 2.51982 R14 2.05755 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R15 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 A1 2.03204 0.00008 0.00136 -0.00015 0.00121 2.03324 A2 2.12310 -0.00002 -0.00082 0.00036 -0.00046 2.12264 A3 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A4 2.07866 -0.00024 -0.00242 -0.00046 -0.00288 2.07577 A5 2.18543 0.00015 0.00006 0.00106 0.00112 2.18655 A6 2.01896 0.00009 0.00238 -0.00059 0.00179 2.02075 A7 1.91773 -0.00010 -0.00058 -0.00007 -0.00065 1.91707 A8 1.91621 -0.00012 0.00065 -0.00113 -0.00049 1.91572 A9 1.96274 0.00034 0.00158 0.00217 0.00375 1.96648 A10 1.86514 -0.00006 -0.00266 -0.00138 -0.00403 1.86111 A11 1.88721 -0.00004 0.00064 -0.00018 0.00046 1.88767 A12 1.91206 -0.00003 0.00016 0.00042 0.00057 1.91263 A13 1.91205 -0.00003 0.00015 0.00043 0.00057 1.91263 A14 1.88721 -0.00004 0.00064 -0.00018 0.00046 1.88767 A15 1.96275 0.00033 0.00156 0.00217 0.00373 1.96648 A16 1.86514 -0.00006 -0.00266 -0.00137 -0.00404 1.86111 A17 1.91621 -0.00012 0.00064 -0.00112 -0.00049 1.91572 A18 1.91772 -0.00010 -0.00055 -0.00009 -0.00065 1.91708 A19 2.01895 0.00009 0.00239 -0.00059 0.00181 2.02076 A20 2.18543 0.00015 0.00006 0.00105 0.00111 2.18655 A21 2.07866 -0.00024 -0.00243 -0.00046 -0.00289 2.07577 A22 2.12310 -0.00002 -0.00082 0.00036 -0.00046 2.12264 A23 2.12803 -0.00006 -0.00055 -0.00019 -0.00075 2.12729 A24 2.03204 0.00008 0.00136 -0.00015 0.00121 2.03325 D1 -3.14092 -0.00005 0.00012 -0.00191 -0.00179 3.14047 D2 0.01930 -0.00006 -0.00159 -0.00223 -0.00382 0.01549 D3 -0.00556 -0.00002 -0.00123 0.00031 -0.00093 -0.00649 D4 -3.12852 -0.00004 -0.00294 -0.00001 -0.00295 -3.13147 D5 -2.15032 0.00019 0.01022 0.01411 0.02433 -2.12600 D6 -0.10383 -0.00002 0.00703 0.01172 0.01875 -0.08508 D7 2.02982 0.00009 0.00877 0.01294 0.02171 2.05153 D8 1.00933 0.00017 0.00861 0.01380 0.02241 1.03174 D9 3.05583 -0.00004 0.00542 0.01141 0.01683 3.07266 D10 -1.09371 0.00007 0.00716 0.01263 0.01979 -1.07392 D11 1.00558 -0.00005 -0.00203 -0.00030 -0.00233 1.00325 D12 -1.02107 0.00006 0.00070 0.00120 0.00190 -1.01917 D13 3.14158 0.00000 -0.00004 0.00005 0.00001 -3.14159 D14 -1.11495 -0.00011 -0.00274 -0.00148 -0.00422 -1.11917 D15 3.14158 0.00000 -0.00002 0.00003 0.00001 -3.14159 D16 1.02105 -0.00006 -0.00075 -0.00112 -0.00188 1.01917 D17 3.14158 0.00000 -0.00002 0.00003 0.00002 -3.14159 D18 1.11493 0.00011 0.00271 0.00154 0.00425 1.11918 D19 -1.00560 0.00005 0.00197 0.00039 0.00236 -1.00324 D20 1.09372 -0.00007 -0.00713 -0.01268 -0.01981 1.07391 D21 -2.02985 -0.00009 -0.00876 -0.01290 -0.02166 -2.05151 D22 -3.05582 0.00003 -0.00541 -0.01144 -0.01685 -3.07267 D23 0.10380 0.00002 -0.00704 -0.01167 -0.01871 0.08509 D24 -1.00932 -0.00018 -0.00860 -0.01383 -0.02243 -1.03175 D25 2.15030 -0.00019 -0.01022 -0.01406 -0.02428 2.12601 D26 -0.01929 0.00006 0.00154 0.00225 0.00379 -0.01550 D27 3.12856 0.00004 0.00300 -0.00011 0.00289 3.13145 D28 3.14090 0.00005 -0.00019 0.00201 0.00183 -3.14046 D29 0.00556 0.00002 0.00126 -0.00034 0.00093 0.00649 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031621 0.001800 NO RMS Displacement 0.011545 0.001200 NO Predicted change in Energy=-1.675337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993555 -0.224538 0.138430 2 1 0 3.023132 -1.312612 0.127081 3 1 0 3.919420 0.283012 0.395891 4 6 0 1.879803 0.447603 -0.154528 5 1 0 1.899204 1.539042 -0.128595 6 6 0 0.557402 -0.174771 -0.508045 7 1 0 0.236054 0.170517 -1.501511 8 1 0 0.666248 -1.265426 -0.574364 9 6 0 -0.557426 0.174771 0.508162 10 1 0 -0.666276 1.265426 0.574478 11 1 0 -0.236078 -0.170513 1.501630 12 6 0 -1.879823 -0.447608 0.154644 13 1 0 -1.899224 -1.539048 0.128701 14 6 0 -2.993571 0.224531 -0.138335 15 1 0 -3.023150 1.312605 -0.126990 16 1 0 -3.919428 -0.283022 -0.395817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088535 0.000000 3 H 1.086793 1.849758 0.000000 4 C 1.333432 2.117749 2.118983 0.000000 5 H 2.092635 3.075795 2.435974 1.091920 0.000000 6 C 2.520962 2.788887 3.511386 1.503684 2.209428 7 H 3.232536 3.552434 4.144873 2.143140 2.554179 8 H 2.647240 2.459502 3.731244 2.140898 3.095793 9 C 3.592439 3.895886 4.479562 2.540409 2.881272 10 H 3.975487 4.523071 4.693148 2.771787 2.674111 11 H 3.505961 3.717018 4.323946 2.757150 3.184281 12 C 4.878508 4.978751 5.850062 3.877083 4.278791 13 H 5.066293 4.927562 6.103107 4.278790 4.895805 14 C 6.010319 6.215623 6.933849 4.878503 5.066289 15 H 6.215625 6.596502 7.037950 4.978748 4.927560 16 H 6.933843 7.037941 7.899034 5.850052 6.103098 6 7 8 9 10 6 C 0.000000 7 H 1.099757 0.000000 8 H 1.098077 1.762555 0.000000 9 C 1.548450 2.160652 2.177937 0.000000 10 H 2.177937 2.514509 3.082316 1.098078 0.000000 11 H 2.160653 3.059096 2.514514 1.099756 1.762555 12 C 2.540406 2.757148 2.771779 1.503684 2.140897 13 H 2.881269 3.184277 2.674102 2.209432 3.095796 14 C 3.592428 3.505944 3.975471 2.520960 2.647237 15 H 3.895875 3.716999 4.523057 2.788885 2.459499 16 H 4.479545 4.323920 4.693125 3.511383 3.731241 11 12 13 14 15 11 H 0.000000 12 C 2.143140 0.000000 13 H 2.554188 1.091921 0.000000 14 C 3.232540 1.333432 2.092633 0.000000 15 H 3.552438 2.117750 3.075795 1.088536 0.000000 16 H 4.144880 2.118982 2.435969 1.086792 1.849759 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 2.994251 0.207761 -0.149313 2 1 0 3.027247 1.294893 -0.193643 3 1 0 3.918507 -0.315201 -0.380356 4 6 0 1.878403 -0.445010 0.177511 5 1 0 1.894374 -1.536403 0.207454 6 6 0 0.557977 0.198784 0.498560 7 1 0 0.235583 -0.094214 1.508352 8 1 0 0.670253 1.291057 0.509007 9 6 0 -0.557981 -0.198788 -0.498570 10 1 0 -0.670261 -1.291061 -0.509013 11 1 0 -0.235588 0.094205 -1.508363 12 6 0 -1.878403 0.445011 -0.177520 13 1 0 -1.894374 1.536405 -0.207453 14 6 0 -2.994246 -0.207758 0.149326 15 1 0 -3.027245 -1.294889 0.193660 16 1 0 -3.918494 0.315208 0.380389 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1686807 1.3376207 1.3179274 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 211.5518582017 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: "H:\Y3C Physical\lkb_anti2_opt_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.012779 -0.000204 0.000242 Ang= 1.46 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703518 A.U. after 9 cycles NFock= 9 Conv=0.72D-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 0.000035309 -0.000157284 -0.000071523 2 1 0.000049388 0.000000684 0.000031282 3 1 0.000038944 0.000000519 -0.000022282 4 6 0.000197984 0.000254339 0.000142307 5 1 -0.000116039 -0.000030794 0.000014048 6 6 -0.000339327 -0.000226741 -0.000259050 7 1 0.000067223 -0.000007095 0.000051148 8 1 0.000024097 0.000066976 0.000082780 9 6 0.000339418 0.000226788 0.000259679 10 1 -0.000024078 -0.000067241 -0.000082800 11 1 -0.000066946 0.000006921 -0.000050966 12 6 -0.000198392 -0.000254005 -0.000144199 13 1 0.000116392 0.000031026 -0.000013307 14 6 -0.000035211 0.000157267 0.000071441 15 1 -0.000049401 -0.000000915 -0.000031186 16 1 -0.000039362 -0.000000444 0.000022627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339418 RMS 0.000133628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237396 RMS 0.000065787 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.22D-05 DEPred=-1.68D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 5.6532D-01 2.2060D-01 Trust test= 1.33D+00 RLast= 7.35D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00318 0.00648 0.01693 0.01704 Eigenvalues --- 0.03131 0.03198 0.03198 0.03221 0.04028 Eigenvalues --- 0.04032 0.05394 0.05427 0.09184 0.09334 Eigenvalues --- 0.12841 0.12914 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16907 0.21802 0.21943 Eigenvalues --- 0.22000 0.22047 0.27184 0.31462 0.33730 Eigenvalues --- 0.35304 0.35332 0.35426 0.35871 0.36367 Eigenvalues --- 0.36537 0.36648 0.36761 0.36807 0.37487 Eigenvalues --- 0.62899 0.69694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.44035390D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37660 -0.50566 0.12906 Iteration 1 RMS(Cart)= 0.00634256 RMS(Int)= 0.00001345 Iteration 2 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R2 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R3 2.51982 0.00017 0.00018 -0.00004 0.00013 2.51996 R4 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R5 2.84155 0.00024 -0.00015 0.00037 0.00021 2.84176 R6 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R7 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R8 2.92615 0.00000 -0.00047 -0.00037 -0.00084 2.92531 R9 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R10 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R11 2.84155 0.00024 -0.00016 0.00037 0.00021 2.84176 R12 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R13 2.51982 0.00017 0.00018 -0.00004 0.00013 2.51996 R14 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R15 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 A1 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 A2 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A3 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A4 2.07577 0.00011 -0.00047 0.00067 0.00020 2.07597 A5 2.18655 0.00000 0.00041 -0.00030 0.00011 2.18666 A6 2.02075 -0.00011 0.00007 -0.00034 -0.00028 2.02048 A7 1.91707 -0.00001 -0.00010 -0.00047 -0.00056 1.91651 A8 1.91572 -0.00001 -0.00035 0.00009 -0.00026 1.91546 A9 1.96648 -0.00004 0.00101 -0.00078 0.00023 1.96671 A10 1.86111 0.00002 -0.00084 0.00067 -0.00017 1.86094 A11 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A12 1.91263 0.00002 0.00018 0.00015 0.00032 1.91295 A13 1.91263 0.00002 0.00018 0.00014 0.00032 1.91295 A14 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A15 1.96648 -0.00004 0.00101 -0.00078 0.00023 1.96671 A16 1.86111 0.00002 -0.00084 0.00067 -0.00017 1.86094 A17 1.91572 -0.00001 -0.00035 0.00008 -0.00026 1.91546 A18 1.91708 -0.00001 -0.00010 -0.00046 -0.00056 1.91652 A19 2.02076 -0.00011 0.00007 -0.00035 -0.00028 2.02048 A20 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18666 A21 2.07577 0.00011 -0.00047 0.00067 0.00020 2.07597 A22 2.12264 0.00007 0.00003 0.00032 0.00036 2.12300 A23 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A24 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03321 D1 3.14047 0.00000 -0.00071 0.00083 0.00012 3.14059 D2 0.01549 -0.00003 -0.00103 -0.00115 -0.00218 0.01330 D3 -0.00649 -0.00001 -0.00004 -0.00034 -0.00037 -0.00686 D4 -3.13147 -0.00003 -0.00036 -0.00231 -0.00267 -3.13415 D5 -2.12600 0.00004 0.00656 0.00617 0.01274 -2.11326 D6 -0.08508 0.00005 0.00528 0.00677 0.01204 -0.07303 D7 2.05153 0.00005 0.00595 0.00648 0.01243 2.06396 D8 1.03174 0.00002 0.00625 0.00425 0.01050 1.04223 D9 3.07266 0.00003 0.00496 0.00484 0.00980 3.08246 D10 -1.07392 0.00003 0.00563 0.00456 0.01019 -1.06373 D11 1.00325 0.00002 -0.00036 0.00030 -0.00006 1.00319 D12 -1.01917 -0.00003 0.00054 -0.00081 -0.00027 -1.01944 D13 -3.14159 0.00000 0.00001 -0.00003 -0.00001 3.14158 D14 -1.11917 0.00005 -0.00089 0.00109 0.00020 -1.11897 D15 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14159 D16 1.01917 0.00003 -0.00052 0.00077 0.00025 1.01942 D17 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14159 D18 1.11918 -0.00005 0.00091 -0.00113 -0.00022 1.11896 D19 -1.00324 -0.00003 0.00039 -0.00035 0.00004 -1.00320 D20 1.07391 -0.00003 -0.00565 -0.00451 -0.01015 1.06376 D21 -2.05151 -0.00005 -0.00593 -0.00650 -0.01243 -2.06395 D22 -3.07267 -0.00003 -0.00497 -0.00480 -0.00977 -3.08244 D23 0.08509 -0.00006 -0.00526 -0.00680 -0.01206 0.07304 D24 -1.03175 -0.00002 -0.00626 -0.00420 -0.01046 -1.04221 D25 2.12601 -0.00004 -0.00655 -0.00620 -0.01274 2.11327 D26 -0.01550 0.00003 0.00103 0.00115 0.00219 -0.01331 D27 3.13145 0.00003 0.00033 0.00239 0.00272 3.13417 D28 -3.14046 0.00000 0.00074 -0.00089 -0.00016 -3.14061 D29 0.00649 0.00001 0.00003 0.00034 0.00037 0.00687 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.016755 0.001800 NO RMS Displacement 0.006341 0.001200 NO Predicted change in Energy=-2.588417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996644 -0.225019 0.136343 2 1 0 3.028795 -1.312936 0.120178 3 1 0 3.922186 0.283616 0.392777 4 6 0 1.880573 0.446148 -0.150279 5 1 0 1.897635 1.537489 -0.119728 6 6 0 0.558904 -0.177259 -0.505191 7 1 0 0.241588 0.163682 -1.501493 8 1 0 0.667779 -1.268193 -0.566417 9 6 0 -0.558925 0.177246 0.505307 10 1 0 -0.667797 1.268180 0.566536 11 1 0 -0.241613 -0.163698 1.501609 12 6 0 -1.880593 -0.446151 0.150379 13 1 0 -1.897669 -1.537493 0.119839 14 6 0 -2.996656 0.225023 -0.136257 15 1 0 -3.028804 1.312941 -0.120084 16 1 0 -3.922203 -0.283607 -0.392685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088513 0.000000 3 H 1.086783 1.849713 0.000000 4 C 1.333503 2.118003 2.118847 0.000000 5 H 2.092803 3.076036 2.435911 1.091902 0.000000 6 C 2.521194 2.789482 3.511469 1.503797 2.209330 7 H 3.228610 3.546652 4.141189 2.142857 2.557169 8 H 2.646827 2.459229 3.730862 2.140795 3.095792 9 C 3.597224 3.903934 4.483786 2.540325 2.876738 10 H 3.980306 4.530584 4.697607 2.771958 2.669257 11 H 3.514828 3.731577 4.332069 2.757593 3.177917 12 C 4.882268 4.985411 5.853509 3.877237 4.275839 13 H 5.067263 4.931579 6.104232 4.275852 4.890526 14 C 6.016352 6.223917 6.939286 4.882260 5.067241 15 H 6.223912 6.606622 7.045481 4.985401 4.931554 16 H 6.939290 7.045489 7.903995 5.853504 6.104213 6 7 8 9 10 6 C 0.000000 7 H 1.099794 0.000000 8 H 1.098062 1.762462 0.000000 9 C 1.548006 2.160614 2.177772 0.000000 10 H 2.177772 2.514685 3.082294 1.098062 0.000000 11 H 2.160615 3.059295 2.514684 1.099795 1.762462 12 C 2.540320 2.757577 2.771958 1.503797 2.140793 13 H 2.876744 3.177914 2.669269 2.209332 3.095791 14 C 3.597215 3.514806 3.980304 2.521194 2.646824 15 H 3.903927 3.731561 4.530584 2.789483 2.459228 16 H 4.483781 4.332053 4.697609 3.511469 3.730859 11 12 13 14 15 11 H 0.000000 12 C 2.142863 0.000000 13 H 2.557170 1.091902 0.000000 14 C 3.228618 1.333503 2.092802 0.000000 15 H 3.546658 2.118004 3.076036 1.088513 0.000000 16 H 4.141192 2.118846 2.435908 1.086783 1.849713 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 2.997452 0.204703 -0.150052 2 1 0 3.033595 1.291247 -0.204604 3 1 0 3.921110 -0.322907 -0.372717 4 6 0 1.878940 -0.442327 0.179361 5 1 0 1.891997 -1.533402 0.219790 6 6 0 0.559584 0.207662 0.492763 7 1 0 0.241066 -0.066656 1.509053 8 1 0 0.672464 1.299863 0.482995 9 6 0 -0.559586 -0.207654 -0.492778 10 1 0 -0.672463 -1.299855 -0.483013 11 1 0 -0.241072 0.066668 -1.509068 12 6 0 -1.878942 0.442327 -0.179359 13 1 0 -1.892012 1.533401 -0.219800 14 6 0 -2.997446 -0.204710 0.150068 15 1 0 -3.033585 -1.291255 0.204613 16 1 0 -3.921108 0.322895 0.372728 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2454693 1.3358235 1.3156268 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 211.5176911279 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: "H:\Y3C Physical\lkb_anti2_opt_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006822 -0.000083 0.000158 Ang= 0.78 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611708800 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 -0.000029761 -0.000050639 -0.000066509 2 1 0.000025554 -0.000005626 0.000021555 3 1 0.000044512 -0.000006695 0.000021207 4 6 0.000235298 0.000135351 0.000051352 5 1 -0.000084753 -0.000016977 0.000002650 6 6 -0.000191042 -0.000191922 -0.000233495 7 1 0.000033120 0.000012654 0.000056134 8 1 0.000015978 0.000051502 0.000060754 9 6 0.000191698 0.000192459 0.000232451 10 1 -0.000015820 -0.000051427 -0.000060778 11 1 -0.000033591 -0.000012972 -0.000056267 12 6 -0.000236513 -0.000135403 -0.000049878 13 1 0.000085146 0.000016986 -0.000003200 14 6 0.000029910 0.000050310 0.000068128 15 1 -0.000025352 0.000005614 -0.000022218 16 1 -0.000044383 0.000006787 -0.000021885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236513 RMS 0.000098855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204322 RMS 0.000048347 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.28D-06 DEPred=-2.59D-06 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 5.6532D-01 1.1887D-01 Trust test= 2.04D+00 RLast= 3.96D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00648 0.01704 0.01747 Eigenvalues --- 0.03144 0.03198 0.03198 0.03292 0.04026 Eigenvalues --- 0.04029 0.05344 0.05392 0.09189 0.09338 Eigenvalues --- 0.12843 0.12914 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16208 0.21777 0.21943 Eigenvalues --- 0.22000 0.22073 0.27519 0.31462 0.32606 Eigenvalues --- 0.35125 0.35332 0.35426 0.35463 0.36367 Eigenvalues --- 0.36417 0.36648 0.36707 0.36807 0.37816 Eigenvalues --- 0.62899 0.68581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.49112392D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50400 -0.45897 -0.15713 0.11210 Iteration 1 RMS(Cart)= 0.00313300 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R2 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R3 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R4 2.06340 -0.00002 -0.00009 0.00002 -0.00006 2.06333 R5 2.84176 0.00020 0.00065 0.00013 0.00078 2.84254 R6 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R7 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R8 2.92531 0.00010 0.00005 0.00010 0.00015 2.92545 R9 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R10 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R11 2.84176 0.00020 0.00065 0.00013 0.00078 2.84254 R12 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R14 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 A1 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 A2 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A3 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A4 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A5 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A6 2.02048 -0.00008 -0.00058 -0.00005 -0.00063 2.01984 A7 1.91651 -0.00001 -0.00019 -0.00023 -0.00042 1.91609 A8 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A9 1.96671 -0.00001 -0.00006 -0.00010 -0.00017 1.96655 A10 1.86094 0.00003 0.00032 0.00024 0.00056 1.86150 A11 1.88810 0.00000 0.00010 0.00008 0.00018 1.88828 A12 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A13 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A14 1.88810 0.00000 0.00010 0.00008 0.00018 1.88828 A15 1.96671 -0.00001 -0.00006 -0.00010 -0.00016 1.96655 A16 1.86094 0.00003 0.00032 0.00024 0.00056 1.86150 A17 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A18 1.91652 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A19 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01984 A20 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A21 2.07597 0.00008 0.00051 0.00014 0.00064 2.07661 A22 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A23 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A24 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 D1 3.14059 -0.00002 -0.00005 -0.00077 -0.00081 3.13978 D2 0.01330 -0.00001 -0.00092 0.00016 -0.00076 0.01254 D3 -0.00686 0.00001 0.00004 0.00006 0.00011 -0.00675 D4 -3.13415 0.00002 -0.00083 0.00099 0.00016 -3.13399 D5 -2.11326 0.00000 0.00526 0.00037 0.00563 -2.10764 D6 -0.07303 0.00002 0.00536 0.00056 0.00593 -0.06711 D7 2.06396 0.00001 0.00531 0.00050 0.00580 2.06976 D8 1.04223 0.00001 0.00440 0.00127 0.00567 1.04790 D9 3.08246 0.00003 0.00450 0.00146 0.00597 3.08843 D10 -1.06373 0.00002 0.00445 0.00140 0.00584 -1.05789 D11 1.00319 0.00002 0.00031 0.00002 0.00033 1.00351 D12 -1.01944 -0.00002 -0.00021 -0.00030 -0.00051 -1.01995 D13 3.14158 0.00000 0.00000 0.00001 0.00002 -3.14159 D14 -1.11897 0.00004 0.00052 0.00032 0.00084 -1.11813 D15 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 1.01942 0.00002 0.00021 0.00032 0.00053 1.01995 D17 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D18 1.11896 -0.00004 -0.00052 -0.00031 -0.00083 1.11814 D19 -1.00320 -0.00002 -0.00031 0.00000 -0.00030 -1.00351 D20 1.06376 -0.00002 -0.00444 -0.00143 -0.00586 1.05789 D21 -2.06395 -0.00001 -0.00531 -0.00049 -0.00580 -2.06975 D22 -3.08244 -0.00003 -0.00449 -0.00149 -0.00598 -3.08842 D23 0.07304 -0.00002 -0.00537 -0.00055 -0.00592 0.06712 D24 -1.04221 -0.00001 -0.00439 -0.00130 -0.00568 -1.04789 D25 2.11327 0.00000 -0.00526 -0.00036 -0.00562 2.10765 D26 -0.01331 0.00001 0.00093 -0.00017 0.00077 -0.01255 D27 3.13417 -0.00002 0.00084 -0.00103 -0.00019 3.13398 D28 -3.14061 0.00002 0.00005 0.00080 0.00084 -3.13977 D29 0.00687 -0.00001 -0.00005 -0.00006 -0.00011 0.00675 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008266 0.001800 NO RMS Displacement 0.003133 0.001200 NO Predicted change in Energy=-7.871917D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998322 -0.225240 0.134999 2 1 0 3.031731 -1.313079 0.116607 3 1 0 3.923592 0.283717 0.392045 4 6 0 1.881196 0.445444 -0.148699 5 1 0 1.896371 1.536697 -0.115354 6 6 0 0.559517 -0.178673 -0.504072 7 1 0 0.244006 0.160320 -1.501517 8 1 0 0.668424 -1.269671 -0.562340 9 6 0 -0.559539 0.178674 0.504183 10 1 0 -0.668448 1.269671 0.562449 11 1 0 -0.244027 -0.160318 1.501628 12 6 0 -1.881216 -0.445448 0.148812 13 1 0 -1.896390 -1.536702 0.115473 14 6 0 -2.998340 0.225233 -0.134902 15 1 0 -3.031749 1.313072 -0.116524 16 1 0 -3.923607 -0.283727 -0.391956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849606 0.000000 4 C 1.333519 2.118141 2.118949 0.000000 5 H 2.093178 3.076374 2.436604 1.091868 0.000000 6 C 2.521577 2.789975 3.511956 1.504210 2.209248 7 H 3.226933 3.544099 4.140067 2.142849 2.558549 8 H 2.646799 2.459283 3.730950 2.140919 3.095699 9 C 3.599697 3.908038 4.485764 2.540592 2.873943 10 H 3.982797 4.534390 4.699785 2.772321 2.666274 11 H 3.519193 3.738681 4.335597 2.758098 3.174240 12 C 4.884524 4.989075 5.855480 3.877879 4.274208 13 H 5.067398 4.933193 6.104311 4.274207 4.887137 14 C 6.019612 6.228276 6.942208 4.884522 5.067398 15 H 6.228276 6.611869 7.049467 4.989072 4.933192 16 H 6.942204 7.049463 7.906654 5.855476 6.104310 6 7 8 9 10 6 C 0.000000 7 H 1.099709 0.000000 8 H 1.097967 1.762685 0.000000 9 C 1.548083 2.160753 2.177858 0.000000 10 H 2.177858 2.514595 3.082309 1.097967 0.000000 11 H 2.160753 3.059390 2.514597 1.099709 1.762685 12 C 2.540591 2.758099 2.772317 1.504210 2.140919 13 H 2.873945 3.174246 2.666272 2.209249 3.095700 14 C 3.599691 3.519185 3.982788 2.521577 2.646800 15 H 3.908029 3.738665 4.534379 2.789975 2.459285 16 H 4.485756 4.335585 4.699772 3.511955 3.730951 11 12 13 14 15 11 H 0.000000 12 C 2.142848 0.000000 13 H 2.558547 1.091868 0.000000 14 C 3.226937 1.333519 2.093178 0.000000 15 H 3.544106 2.118141 3.076373 1.088507 0.000000 16 H 4.140072 2.118948 2.436603 1.086846 1.849606 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 2.999177 0.203171 -0.150320 2 1 0 3.036874 1.289390 -0.209947 3 1 0 3.922399 -0.326543 -0.370092 4 6 0 1.879457 -0.441046 0.180565 5 1 0 1.890328 -1.531934 0.225528 6 6 0 0.560298 0.212142 0.490100 7 1 0 0.243595 -0.053237 1.509234 8 1 0 0.673510 1.304071 0.470031 9 6 0 -0.560300 -0.212146 -0.490105 10 1 0 -0.673515 -1.304076 -0.470034 11 1 0 -0.243596 0.053231 -1.509239 12 6 0 -1.879458 0.441046 -0.180572 13 1 0 -1.890327 1.531933 -0.225541 14 6 0 -2.999175 -0.203167 0.150329 15 1 0 -3.036872 -1.289385 0.209969 16 1 0 -3.922393 0.326551 0.370109 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772947 1.3347682 1.3143443 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 211.4859101143 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: "H:\Y3C Physical\lkb_anti2_opt_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003357 -0.000035 0.000082 Ang= 0.38 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 7 cycles NFock= 7 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 -0.000014602 0.000013555 0.000005686 2 1 0.000002374 -0.000005760 -0.000005242 3 1 0.000009453 -0.000007540 -0.000010119 4 6 0.000021411 -0.000006696 0.000027343 5 1 -0.000008537 0.000001499 -0.000017191 6 6 -0.000014731 -0.000015858 -0.000035823 7 1 -0.000008556 -0.000003835 0.000002109 8 1 0.000000704 0.000003601 0.000008892 9 6 0.000014662 0.000015681 0.000036173 10 1 -0.000000726 -0.000003654 -0.000008926 11 1 0.000008709 0.000003900 -0.000001996 12 6 -0.000021364 0.000006874 -0.000028050 13 1 0.000008553 -0.000001509 0.000017422 14 6 0.000014639 -0.000013572 -0.000006130 15 1 -0.000002425 0.000005758 0.000005434 16 1 -0.000009565 0.000007556 0.000010417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036173 RMS 0.000013456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015612 RMS 0.000006562 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.55D-06 DEPred=-7.87D-07 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.6532D-01 6.1048D-02 Trust test= 1.97D+00 RLast= 2.03D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01705 0.01761 Eigenvalues --- 0.03144 0.03198 0.03198 0.03333 0.04028 Eigenvalues --- 0.04032 0.04857 0.05392 0.09212 0.09336 Eigenvalues --- 0.12842 0.12935 0.14598 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16091 0.21601 0.21944 Eigenvalues --- 0.22000 0.22055 0.27247 0.30164 0.31462 Eigenvalues --- 0.35067 0.35332 0.35425 0.35427 0.36367 Eigenvalues --- 0.36422 0.36648 0.36708 0.36807 0.37870 Eigenvalues --- 0.62899 0.68094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.99995432D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89963 0.20397 -0.13851 0.03063 0.00428 Iteration 1 RMS(Cart)= 0.00008891 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R2 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R3 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R6 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R7 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R8 2.92545 0.00000 0.00003 0.00000 0.00003 2.92549 R9 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R10 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R11 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R14 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R15 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 A1 2.03294 -0.00001 -0.00003 -0.00003 -0.00005 2.03288 A2 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A3 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A4 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A5 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A6 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A7 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A8 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A9 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A10 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A11 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A12 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A13 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A14 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A15 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A16 1.86150 0.00000 0.00009 0.00000 0.00009 1.86159 A17 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A18 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A19 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A20 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A21 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A22 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A23 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00005 2.03288 D1 3.13978 0.00001 0.00016 0.00010 0.00025 3.14003 D2 0.01254 0.00000 0.00000 0.00005 0.00004 0.01259 D3 -0.00675 0.00000 -0.00001 0.00001 0.00000 -0.00675 D4 -3.13399 -0.00001 -0.00017 -0.00004 -0.00021 -3.13420 D5 -2.10764 0.00000 -0.00018 0.00006 -0.00012 -2.10775 D6 -0.06711 0.00001 -0.00006 0.00008 0.00002 -0.06709 D7 2.06976 0.00000 -0.00013 0.00004 -0.00009 2.06967 D8 1.04790 -0.00001 -0.00034 0.00001 -0.00032 1.04758 D9 3.08843 0.00000 -0.00022 0.00003 -0.00018 3.08824 D10 -1.05789 0.00000 -0.00028 -0.00001 -0.00029 -1.05818 D11 1.00351 0.00001 0.00006 0.00005 0.00011 1.00362 D12 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.11813 0.00000 0.00011 -0.00002 0.00008 -1.11805 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.01995 0.00000 0.00004 -0.00008 -0.00003 1.01992 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.11814 0.00000 -0.00011 0.00002 -0.00009 1.11805 D19 -1.00351 -0.00001 -0.00006 -0.00005 -0.00012 -1.00362 D20 1.05789 0.00000 0.00029 0.00001 0.00030 1.05819 D21 -2.06975 0.00000 0.00012 -0.00004 0.00008 -2.06967 D22 -3.08842 0.00000 0.00022 -0.00003 0.00019 -3.08824 D23 0.06712 -0.00001 0.00006 -0.00008 -0.00003 0.06709 D24 -1.04789 0.00001 0.00034 -0.00002 0.00032 -1.04757 D25 2.10765 0.00000 0.00018 -0.00007 0.00011 2.10776 D26 -0.01255 0.00000 0.00000 -0.00005 -0.00004 -0.01259 D27 3.13398 0.00001 0.00017 0.00005 0.00022 3.13420 D28 -3.13977 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 D29 0.00675 0.00000 0.00001 0.00000 0.00000 0.00675 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000264 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.663695D-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) 1.0868 -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) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4788 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6515 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8691 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.981 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2858 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7285 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7838 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7346 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.675 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.656 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1906 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6109 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6109 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1906 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.675 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.656 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7347 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7837 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7285 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2858 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.981 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6515 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8691 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4788 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.896 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7187 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.387 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5643 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.7586 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.8449 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5886 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 60.0402 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 176.9539 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6126 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4971 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4386 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -179.9998 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.0642 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.9999 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4389 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -179.9998 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.0645 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4967 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6128 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5878 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.9537 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.8458 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -60.0399 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.7595 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7188 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5636 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.8956 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3869 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998322 -0.225240 0.134999 2 1 0 3.031731 -1.313079 0.116607 3 1 0 3.923592 0.283717 0.392045 4 6 0 1.881196 0.445444 -0.148699 5 1 0 1.896371 1.536697 -0.115354 6 6 0 0.559517 -0.178673 -0.504072 7 1 0 0.244006 0.160320 -1.501517 8 1 0 0.668424 -1.269671 -0.562340 9 6 0 -0.559539 0.178674 0.504183 10 1 0 -0.668448 1.269671 0.562449 11 1 0 -0.244027 -0.160318 1.501628 12 6 0 -1.881216 -0.445448 0.148812 13 1 0 -1.896390 -1.536702 0.115473 14 6 0 -2.998340 0.225233 -0.134902 15 1 0 -3.031749 1.313072 -0.116524 16 1 0 -3.923607 -0.283727 -0.391956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849606 0.000000 4 C 1.333519 2.118141 2.118949 0.000000 5 H 2.093178 3.076374 2.436604 1.091868 0.000000 6 C 2.521577 2.789975 3.511956 1.504210 2.209248 7 H 3.226933 3.544099 4.140067 2.142849 2.558549 8 H 2.646799 2.459283 3.730950 2.140919 3.095699 9 C 3.599697 3.908038 4.485764 2.540592 2.873943 10 H 3.982797 4.534390 4.699785 2.772321 2.666274 11 H 3.519193 3.738681 4.335597 2.758098 3.174240 12 C 4.884524 4.989075 5.855480 3.877879 4.274208 13 H 5.067398 4.933193 6.104311 4.274207 4.887137 14 C 6.019612 6.228276 6.942208 4.884522 5.067398 15 H 6.228276 6.611869 7.049467 4.989072 4.933192 16 H 6.942204 7.049463 7.906654 5.855476 6.104310 6 7 8 9 10 6 C 0.000000 7 H 1.099709 0.000000 8 H 1.097967 1.762685 0.000000 9 C 1.548083 2.160753 2.177858 0.000000 10 H 2.177858 2.514595 3.082309 1.097967 0.000000 11 H 2.160753 3.059390 2.514597 1.099709 1.762685 12 C 2.540591 2.758099 2.772317 1.504210 2.140919 13 H 2.873945 3.174246 2.666272 2.209249 3.095700 14 C 3.599691 3.519185 3.982788 2.521577 2.646800 15 H 3.908029 3.738665 4.534379 2.789975 2.459285 16 H 4.485756 4.335585 4.699772 3.511955 3.730951 11 12 13 14 15 11 H 0.000000 12 C 2.142848 0.000000 13 H 2.558547 1.091868 0.000000 14 C 3.226937 1.333519 2.093178 0.000000 15 H 3.544106 2.118141 3.076373 1.088507 0.000000 16 H 4.140072 2.118948 2.436603 1.086846 1.849606 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 2.999177 0.203171 -0.150320 2 1 0 3.036874 1.289390 -0.209947 3 1 0 3.922399 -0.326543 -0.370092 4 6 0 1.879457 -0.441046 0.180565 5 1 0 1.890328 -1.531934 0.225528 6 6 0 0.560298 0.212142 0.490100 7 1 0 0.243595 -0.053237 1.509234 8 1 0 0.673510 1.304071 0.470031 9 6 0 -0.560300 -0.212146 -0.490105 10 1 0 -0.673515 -1.304076 -0.470034 11 1 0 -0.243596 0.053231 -1.509239 12 6 0 -1.879458 0.441046 -0.180572 13 1 0 -1.890327 1.531933 -0.225541 14 6 0 -2.999175 -0.203167 0.150329 15 1 0 -3.036872 -1.289385 0.209969 16 1 0 -3.922393 0.326551 0.370109 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772947 1.3347682 1.3143443 ********************************************************************** 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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007050 0.368717 0.365379 0.684987 -0.047489 -0.032343 2 H 0.368717 0.574892 -0.043773 -0.035268 0.006120 -0.012413 3 H 0.365379 -0.043773 0.568439 -0.024702 -0.008201 0.004904 4 C 0.684987 -0.035268 -0.024702 4.770391 0.367101 0.388361 5 H -0.047489 0.006120 -0.008201 0.367101 0.610143 -0.056900 6 C -0.032343 -0.012413 0.004904 0.388361 -0.056900 5.054533 7 H 0.000816 0.000154 -0.000207 -0.032391 -0.001951 0.363104 8 H -0.006775 0.007093 0.000054 -0.037947 0.005400 0.367802 9 C -0.001595 0.000191 -0.000103 -0.041030 -0.002107 0.351928 10 H 0.000082 0.000020 0.000005 -0.002065 0.004042 -0.038447 11 H 0.001651 0.000066 -0.000051 0.000502 -0.000168 -0.044004 12 C -0.000045 -0.000008 0.000002 0.003959 0.000030 -0.041030 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 -0.001595 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000816 -0.006775 -0.001595 0.000082 0.001651 -0.000045 2 H 0.000154 0.007093 0.000191 0.000020 0.000066 -0.000008 3 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 4 C -0.032391 -0.037947 -0.041030 -0.002065 0.000502 0.003959 5 H -0.001951 0.005400 -0.002107 0.004042 -0.000168 0.000030 6 C 0.363104 0.367802 0.351928 -0.038447 -0.044004 -0.041030 7 H 0.596271 -0.035495 -0.044004 -0.004591 0.006301 0.000502 8 H -0.035495 0.597702 -0.038447 0.005350 -0.004591 -0.002065 9 C -0.044004 -0.038447 5.054533 0.367802 0.363104 0.388361 10 H -0.004591 0.005350 0.367802 0.597702 -0.035495 -0.037947 11 H 0.006301 -0.004591 0.363104 -0.035495 0.596271 -0.032391 12 C 0.000502 -0.002065 0.388361 -0.037947 -0.032391 4.770391 13 H -0.000168 0.004042 -0.056899 0.005400 -0.001951 0.367101 14 C 0.001651 0.000082 -0.032343 -0.006775 0.000816 0.684987 15 H 0.000066 0.000020 -0.012412 0.007093 0.000154 -0.035268 16 H -0.000051 0.000005 0.004904 0.000054 -0.000207 -0.024702 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 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001595 0.000191 -0.000103 7 H -0.000168 0.001651 0.000066 -0.000051 8 H 0.004042 0.000082 0.000020 0.000005 9 C -0.056899 -0.032343 -0.012412 0.004904 10 H 0.005400 -0.006775 0.007093 0.000054 11 H -0.001951 0.000816 0.000154 -0.000207 12 C 0.367101 0.684987 -0.035268 -0.024702 13 H 0.610143 -0.047489 0.006120 -0.008201 14 C -0.047489 5.007050 0.368717 0.365379 15 H 0.006120 0.368717 0.574892 -0.043773 16 H -0.008201 0.365379 -0.043773 0.568439 Mulliken charges: 1 1 C -0.340435 2 H 0.134209 3 H 0.138254 4 C -0.041879 5 H 0.123972 6 C -0.301883 7 H 0.149994 8 H 0.137768 9 C -0.301883 10 H 0.137768 11 H 0.149993 12 C -0.041879 13 H 0.123972 14 C -0.340435 15 H 0.134209 16 H 0.138254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 4 C 0.082093 6 C -0.014121 9 C -0.014121 12 C 0.082093 14 C -0.067972 Electronic spatial extent (au): = 926.2724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= -1.1433 YZ= -0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= -1.1433 YZ= -0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5350 YYYY= -100.4546 ZZZZ= -83.7475 XXXY= -8.2917 XXXZ= -27.3128 YYYX= 1.1987 YYYZ= -0.9522 ZZZX= 0.3391 ZZZY= -0.9001 XXYY= -187.1081 XXZZ= -215.9069 YYZZ= -33.4082 XXYZ= -0.2014 YYXZ= -0.4446 ZZXY= -0.0973 N-N= 2.114859101143D+02 E-N=-9.649383978202D+02 KE= 2.322230929692D+02 1|1| IMPERIAL COLLEGE-CHWS-112|FOpt|RB3LYP|6-31G(d)|C6H10|LKB10|21-Oct -2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required|| 0,1|C,2.9983221358,-0.22524006,0.1349991028|H,3.0317310331,-1.31307926 71,0.1166068808|H,3.9235923549,0.2837169175,0.3920445868|C,1.881195786 4,0.4454440231,-0.1486993284|H,1.8963712668,1.5366972903,-0.1153537519 |C,0.5595168655,-0.1786734695,-0.5040722826|H,0.2440060354,0.160319718 9,-1.5015171662|H,0.6684235872,-1.2696706654,-0.5623398602|C,-0.559538 9217,0.1786736658,0.5041832399|H,-0.668447823,1.2696707832,0.562449021 9|H,-0.2440274135,-0.1603176112,1.50162836|C,-1.8812161896,-0.44544827 12,0.1488124772|H,-1.8963903441,-1.5367017231,0.1154732265|C,-2.998340 3678,0.2252326832,-0.1349017672|H,-3.0317490957,1.3130721247,-0.116523 64|H,-3.9236066401,-0.2837272491,-0.3919555495||Version=EM64W-G09RevD. 01|State=1-A|HF=-234.6117104|RMSD=8.028e-009|RMSF=1.346e-005|Dipole=0. 0000014,0.0000002,-0.0000037|Quadrupole=-0.1053002,1.8403341,-1.735033 9,0.0629573,0.8556325,-0.074232|PG=C01 [X(C6H10)]||@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 16:19:45 2013.