Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10003419/Gau-25212.inp" -scrdir="/home/scan-user-1/run/10003419/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25213. 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: ES64L-G09RevD.01 24-Apr-2013 19-Oct-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.618617.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.77484 6.38365 -1.17054 H -3.39529 5.92957 -1.91468 H -2.5535 7.42915 -1.2238 C -2.26935 5.63461 -0.1606 H -1.67857 6.1002 0.60039 C -2.62781 4.14072 -0.05384 H -2.27102 3.62545 -0.92108 H -3.69023 4.03276 0.01328 C -1.97067 3.54379 1.20451 H -0.90824 3.65174 1.1374 H -2.32745 4.05905 2.07176 C -2.32912 2.0499 1.31128 H -1.64807 1.36822 1.77645 C -3.50714 1.59866 0.81607 H -3.75619 0.56069 0.89025 H -4.18818 2.28034 0.3509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6996 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0672 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0868 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -177.8036 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -2.1964 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 2.1964 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 177.8036 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 62.2049 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -57.7951 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -177.7951 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -122.2049 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 117.7951 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -2.2049 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.9999 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 180.0 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 -2.774839 6.383654 -1.170542 2 1 0 -3.395294 5.929565 -1.914679 3 1 0 -2.553495 7.429154 -1.223804 4 6 0 -2.269350 5.634608 -0.160603 5 1 0 -1.678571 6.100197 0.600387 6 6 0 -2.627805 4.140716 -0.053839 7 1 0 -2.271023 3.625453 -0.921081 8 1 0 -3.690228 4.032763 0.013275 9 6 0 -1.970666 3.543791 1.204513 10 1 0 -0.908243 3.651744 1.137399 11 1 0 -2.327448 4.059055 2.071755 12 6 0 -2.329121 2.049900 1.311277 13 1 0 -1.648075 1.368216 1.776447 14 6 0 -3.507136 1.598656 0.816073 15 1 0 -3.756193 0.560693 0.890254 16 1 0 -4.188183 2.280340 0.350903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.101985 3.049887 2.420597 1.070000 0.000000 6 C 2.509864 2.692906 3.491155 1.540000 2.273461 7 H 2.814913 2.749574 3.826170 2.148263 2.964832 8 H 2.786763 2.720634 3.789195 2.148263 2.943764 9 C 3.788456 4.177420 4.618707 2.514809 2.643010 10 H 4.034117 4.548523 4.748785 2.732978 2.622348 11 H 4.014525 4.531088 4.719044 2.732978 2.598505 12 C 5.013932 5.157065 5.950912 3.875582 4.163351 13 H 5.925282 6.122343 6.823215 4.726546 4.876032 14 C 5.232504 5.121160 6.250218 4.333003 4.863542 15 H 6.254343 6.068170 7.286390 5.390697 5.923398 16 H 4.598861 4.367880 5.626916 3.898034 4.577303 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.463607 3.572092 3.791962 2.272510 2.483995 14 C 2.827019 2.941697 2.569607 2.509019 3.327561 15 H 3.870547 3.857384 3.581719 3.490808 4.210284 16 H 2.461624 2.665103 1.852819 2.691159 3.641061 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096368 2.105120 3.052261 1.070000 1.853294 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 2.865797 -0.469414 0.030894 2 1 0 2.725202 -1.496321 0.296594 3 1 0 3.850871 -0.094537 -0.153486 4 6 0 1.796228 0.356408 -0.072102 5 1 0 1.938720 1.373473 -0.372392 6 6 0 0.373744 -0.192905 0.143295 7 1 0 0.281673 -0.562280 1.143288 8 1 0 0.189769 -0.987832 -0.548908 9 6 0 -0.651440 0.933505 -0.084296 10 1 0 -0.467465 1.728432 0.607907 11 1 0 -0.559369 1.302880 -1.084288 12 6 0 -2.073923 0.384192 0.131101 13 1 0 -2.848286 1.029988 0.489164 14 6 0 -2.344946 -0.917131 -0.132853 15 1 0 -3.333295 -1.298797 0.016805 16 1 0 -1.570583 -1.562927 -0.490917 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7318597 1.6038392 1.4327861 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1071002112 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= 140 RedAO= T EigKep= 2.74D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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) = -234.609505280 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0095 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (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 -- -10.18707 -10.18512 -10.18183 -10.17964 -10.17172 Alpha occ. eigenvalues -- -10.17118 -0.80856 -0.76043 -0.70269 -0.63463 Alpha occ. eigenvalues -- -0.55856 -0.54435 -0.47482 -0.45700 -0.44035 Alpha occ. eigenvalues -- -0.41859 -0.39367 -0.36766 -0.35735 -0.34105 Alpha occ. eigenvalues -- -0.32204 -0.24965 -0.24454 Alpha virt. eigenvalues -- 0.01186 0.02183 0.11728 0.11924 0.12957 Alpha virt. eigenvalues -- 0.14556 0.15132 0.17269 0.18605 0.20196 Alpha virt. eigenvalues -- 0.20935 0.24603 0.24995 0.27169 0.31216 Alpha virt. eigenvalues -- 0.34093 0.36933 0.48935 0.51698 0.54234 Alpha virt. eigenvalues -- 0.55677 0.56073 0.58531 0.60878 0.61827 Alpha virt. eigenvalues -- 0.65475 0.66529 0.67249 0.67808 0.69473 Alpha virt. eigenvalues -- 0.73280 0.75102 0.79466 0.84196 0.84947 Alpha virt. eigenvalues -- 0.87622 0.87668 0.89073 0.90809 0.93032 Alpha virt. eigenvalues -- 0.93372 0.95089 0.99040 1.01957 1.06275 Alpha virt. eigenvalues -- 1.10438 1.14330 1.20856 1.23451 1.25603 Alpha virt. eigenvalues -- 1.34652 1.39457 1.42567 1.46804 1.48085 Alpha virt. eigenvalues -- 1.59350 1.66465 1.67303 1.75087 1.78669 Alpha virt. eigenvalues -- 1.82633 1.86212 1.87719 1.90043 1.92765 Alpha virt. eigenvalues -- 1.96613 1.99765 2.00186 2.02888 2.03284 Alpha virt. eigenvalues -- 2.10298 2.11500 2.14326 2.16541 2.20930 Alpha virt. eigenvalues -- 2.26879 2.28259 2.34511 2.36119 2.39658 Alpha virt. eigenvalues -- 2.40037 2.44396 2.48479 2.50438 2.52693 Alpha virt. eigenvalues -- 2.56147 2.58540 2.62540 2.63283 2.65869 Alpha virt. eigenvalues -- 2.66326 2.70814 2.74834 2.75389 2.82933 Alpha virt. eigenvalues -- 2.83681 2.88504 2.90601 2.92820 3.00884 Alpha virt. eigenvalues -- 3.04912 3.28170 3.31766 3.32641 3.41056 Alpha virt. eigenvalues -- 3.44446 3.48863 3.50118 3.56900 3.66396 Alpha virt. eigenvalues -- 3.69012 4.17910 4.19891 4.36076 4.43102 Alpha virt. eigenvalues -- 4.54280 4.72551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928302 0.383886 0.373822 0.651255 -0.046320 -0.041137 2 H 0.383886 0.607648 -0.044296 -0.036809 0.006280 -0.011900 3 H 0.373822 -0.044296 0.603980 -0.022885 -0.008364 0.004665 4 C 0.651255 -0.036809 -0.022885 4.816482 0.386898 0.358572 5 H -0.046320 0.006280 -0.008364 0.386898 0.625107 -0.056663 6 C -0.041137 -0.011900 0.004665 0.358572 -0.056663 4.925146 7 H -0.006349 0.002114 -0.000077 -0.033200 0.003561 0.390051 8 H -0.006949 0.002133 -0.000038 -0.034745 0.003395 0.392048 9 C 0.003268 0.000259 -0.000172 -0.033741 -0.003597 0.373503 10 H 0.000219 0.000008 -0.000001 -0.002858 0.001796 -0.038549 11 H 0.000279 0.000009 -0.000003 -0.001501 0.002120 -0.037664 12 C -0.000195 0.000001 0.000003 0.004721 0.000244 -0.042501 13 H 0.000002 0.000000 0.000000 -0.000097 -0.000006 0.003272 14 C -0.000002 -0.000005 0.000000 0.000861 -0.000004 -0.011163 15 H 0.000000 0.000000 0.000000 -0.000015 0.000000 0.000166 16 H -0.000001 0.000004 0.000000 -0.000177 0.000004 0.001613 7 8 9 10 11 12 1 C -0.006349 -0.006949 0.003268 0.000219 0.000279 -0.000195 2 H 0.002114 0.002133 0.000259 0.000008 0.000009 0.000001 3 H -0.000077 -0.000038 -0.000172 -0.000001 -0.000003 0.000003 4 C -0.033200 -0.034745 -0.033741 -0.002858 -0.001501 0.004721 5 H 0.003561 0.003395 -0.003597 0.001796 0.002120 0.000244 6 C 0.390051 0.392048 0.373503 -0.038549 -0.037664 -0.042501 7 H 0.594405 -0.037068 -0.039581 -0.006826 0.006027 0.000361 8 H -0.037068 0.602592 -0.035150 0.006064 -0.007033 -0.007824 9 C -0.039581 -0.035150 4.928935 0.383363 0.383559 0.361885 10 H -0.006826 0.006064 0.383363 0.625028 -0.039353 -0.034131 11 H 0.006027 -0.007033 0.383559 -0.039353 0.607134 -0.031170 12 C 0.000361 -0.007824 0.361885 -0.034131 -0.031170 4.827247 13 H 0.000259 -0.000126 -0.043902 -0.004495 0.002523 0.377848 14 C 0.001326 -0.002311 -0.047210 0.004097 -0.005305 0.670231 15 H -0.000092 0.000121 0.005651 -0.000167 -0.000179 -0.029171 16 H 0.000307 0.003378 -0.015540 0.000232 0.000812 -0.040441 13 14 15 16 1 C 0.000002 -0.000002 0.000000 -0.000001 2 H 0.000000 -0.000005 0.000000 0.000004 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000097 0.000861 -0.000015 -0.000177 5 H -0.000006 -0.000004 0.000000 0.000004 6 C 0.003272 -0.011163 0.000166 0.001613 7 H 0.000259 0.001326 -0.000092 0.000307 8 H -0.000126 -0.002311 0.000121 0.003378 9 C -0.043902 -0.047210 0.005651 -0.015540 10 H -0.004495 0.004097 -0.000167 0.000232 11 H 0.002523 -0.005305 -0.000179 0.000812 12 C 0.377848 0.670231 -0.029171 -0.040441 13 H 0.627316 -0.045440 -0.007917 0.006279 14 C -0.045440 4.899260 0.377390 0.386099 15 H -0.007917 0.377390 0.604598 -0.042186 16 H 0.006279 0.386099 -0.042186 0.608343 Mulliken charges: 1 1 C -0.240080 2 H 0.090668 3 H 0.093368 4 C -0.052761 5 H 0.085548 6 C -0.209457 7 H 0.124782 8 H 0.121513 9 C -0.221531 10 H 0.105572 11 H 0.119745 12 C -0.057108 13 H 0.084485 14 C -0.227822 15 H 0.091802 16 H 0.091275 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056044 4 C 0.032788 6 C 0.036838 9 C 0.003787 12 C 0.027377 14 C -0.044746 Electronic spatial extent (au): = 842.8589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1438 Y= 0.2772 Z= -0.0146 Tot= 0.3126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2593 YY= -36.0818 ZZ= -39.9133 XY= -0.2455 XZ= -0.8664 YZ= 0.0158 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1745 YY= 2.0030 ZZ= -1.8285 XY= -0.2455 XZ= -0.8664 YZ= 0.0158 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6268 YYY= 0.0061 ZZZ= 0.2454 XYY= 0.2261 XXY= 1.1333 XXZ= 1.5042 XZZ= -0.6886 YZZ= 1.0963 YYZ= -0.2769 XYZ= -2.6545 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -879.5945 YYYY= -172.6714 ZZZZ= -59.9628 XXXY= 5.2819 XXXZ= -16.3203 YYYX= -1.2706 YYYZ= 0.9162 ZZZX= -0.1784 ZZZY= -0.9388 XXYY= -174.8237 XXZZ= -181.0012 YYZZ= -38.7492 XXYZ= -1.5292 YYXZ= 0.0181 ZZXY= -1.4638 N-N= 2.151071002112D+02 E-N=-9.723996484945D+02 KE= 2.323916861063D+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 0.019466337 -0.015488349 0.031990550 2 1 -0.006945422 -0.001431913 -0.010024289 3 1 0.000150035 0.011236884 -0.004735406 4 6 -0.032734609 -0.002834556 -0.036122935 5 1 0.008879031 0.002759089 0.009297809 6 6 0.028819408 0.033750923 0.025918925 7 1 0.002912438 -0.009562377 -0.013688208 8 1 -0.014479575 0.001553676 -0.002281589 9 6 -0.017216372 -0.035448613 -0.021321522 10 1 0.017388122 0.004019730 0.001650312 11 1 -0.002352117 0.009991264 0.016044752 12 6 -0.031612526 0.015771299 -0.015124963 13 1 0.008844526 -0.006486362 0.006540816 14 6 0.034761445 0.003149571 0.016862762 15 1 -0.006271697 -0.009934178 -0.000569127 16 1 -0.009609025 -0.001046089 -0.004437886 ------------------------------------------------------------------- Cartesian Forces: Max 0.036122935 RMS 0.016913242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032074727 RMS 0.009718085 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 --- 0.00237 0.00237 0.00237 0.01215 0.01220 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.15967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22006 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.35814211D-02 EMin= 2.36824123D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18985373 RMS(Int)= 0.00973514 Iteration 2 RMS(Cart)= 0.01688638 RMS(Int)= 0.00056966 Iteration 3 RMS(Cart)= 0.00021952 RMS(Int)= 0.00056340 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00056340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01161 0.00000 0.02932 0.02932 2.05132 R2 2.02201 0.01125 0.00000 0.02841 0.02841 2.05042 R3 2.56096 -0.02071 0.00000 -0.03679 -0.03679 2.52417 R4 2.02201 0.01272 0.00000 0.03212 0.03212 2.05413 R5 2.91018 -0.00752 0.00000 -0.02437 -0.02437 2.88581 R6 2.02201 0.01667 0.00000 0.04211 0.04211 2.06412 R7 2.02201 0.01408 0.00000 0.03556 0.03556 2.05757 R8 2.91018 0.00487 0.00000 0.01576 0.01576 2.92594 R9 2.02201 0.01757 0.00000 0.04437 0.04437 2.06638 R10 2.02201 0.01860 0.00000 0.04698 0.04698 2.06899 R11 2.91018 -0.00028 0.00000 -0.00090 -0.00090 2.90927 R12 2.02201 0.01261 0.00000 0.03184 0.03184 2.05385 R13 2.56096 -0.01814 0.00000 -0.03222 -0.03222 2.52874 R14 2.02201 0.01106 0.00000 0.02793 0.02793 2.04994 R15 2.02201 0.00738 0.00000 0.01864 0.01864 2.04065 A1 2.09440 -0.00586 0.00000 -0.03191 -0.03193 2.06246 A2 2.09440 0.00224 0.00000 0.01218 0.01216 2.10655 A3 2.09440 0.00362 0.00000 0.01973 0.01971 2.11411 A4 2.08915 -0.00421 0.00000 -0.01242 -0.01275 2.07640 A5 2.09557 0.01397 0.00000 0.05797 0.05763 2.15320 A6 2.09591 -0.00963 0.00000 -0.04235 -0.04270 2.05321 A7 1.91063 -0.00191 0.00000 -0.00424 -0.00450 1.90613 A8 1.91063 -0.00545 0.00000 -0.02930 -0.02992 1.88072 A9 1.91063 0.00977 0.00000 0.04572 0.04554 1.95617 A10 1.91063 -0.00009 0.00000 -0.01906 -0.01929 1.89134 A11 1.91063 -0.00308 0.00000 -0.00917 -0.00922 1.90141 A12 1.91063 0.00076 0.00000 0.01605 0.01628 1.92691 A13 1.91063 -0.00855 0.00000 -0.03470 -0.03473 1.87590 A14 1.91063 -0.00734 0.00000 -0.01621 -0.01867 1.89196 A15 1.91063 0.03207 0.00000 0.14676 0.14556 2.05620 A16 1.91063 0.00194 0.00000 -0.04148 -0.04334 1.86730 A17 1.91063 -0.00982 0.00000 -0.03831 -0.03838 1.87225 A18 1.91063 -0.00830 0.00000 -0.01606 -0.01863 1.89201 A19 2.09440 -0.01791 0.00000 -0.07604 -0.07612 2.01827 A20 2.09440 0.03204 0.00000 0.13153 0.13144 2.22584 A21 2.09440 -0.01413 0.00000 -0.05549 -0.05558 2.03882 A22 2.09440 0.00019 0.00000 0.00104 0.00102 2.09542 A23 2.09440 0.00765 0.00000 0.04166 0.04164 2.13604 A24 2.09440 -0.00784 0.00000 -0.04270 -0.04272 2.05168 D1 -3.10326 -0.00097 0.00000 -0.02664 -0.02690 -3.13016 D2 -0.03833 0.00060 0.00000 0.01941 0.01966 -0.01867 D3 0.03833 -0.00035 0.00000 -0.01437 -0.01463 0.02371 D4 3.10326 0.00122 0.00000 0.03168 0.03194 3.13520 D5 1.08568 -0.00284 0.00000 -0.04478 -0.04449 1.04119 D6 -1.00871 0.00178 0.00000 -0.00089 -0.00110 -1.00982 D7 -3.10311 -0.00180 0.00000 -0.03061 -0.03017 -3.13328 D8 -2.13288 -0.00102 0.00000 0.00280 0.00274 -2.13014 D9 2.05591 0.00360 0.00000 0.04669 0.04613 2.10205 D10 -0.03848 0.00002 0.00000 0.01697 0.01706 -0.02142 D11 -1.04720 0.00324 0.00000 0.05476 0.05464 -0.99255 D12 1.04720 -0.00412 0.00000 -0.02721 -0.02712 1.02008 D13 3.14159 0.00087 0.00000 0.03306 0.03365 -3.10794 D14 1.04720 0.00499 0.00000 0.07195 0.07169 1.11889 D15 -3.14159 -0.00237 0.00000 -0.01002 -0.01006 3.13153 D16 -1.04720 0.00262 0.00000 0.05025 0.05070 -0.99650 D17 3.14159 0.00347 0.00000 0.05282 0.05227 -3.08932 D18 -1.04720 -0.00389 0.00000 -0.02916 -0.02949 -1.07668 D19 1.04720 0.00109 0.00000 0.03112 0.03128 1.07848 D20 2.61799 -0.00048 0.00000 -0.00433 -0.00491 2.61308 D21 -0.52360 -0.00139 0.00000 -0.02973 -0.03021 -0.55381 D22 0.52360 -0.00364 0.00000 -0.02824 -0.02779 0.49581 D23 -2.61799 -0.00454 0.00000 -0.05364 -0.05308 -2.67108 D24 -1.57080 0.00509 0.00000 0.05585 0.05583 -1.51497 D25 1.57080 0.00418 0.00000 0.03046 0.03053 1.60133 D26 -3.14159 0.00095 0.00000 0.02250 0.02258 -3.11901 D27 0.00000 0.00037 0.00000 0.01114 0.01121 0.01121 D28 0.00000 0.00004 0.00000 -0.00290 -0.00297 -0.00297 D29 3.14159 -0.00053 0.00000 -0.01426 -0.01434 3.12725 Item Value Threshold Converged? Maximum Force 0.032075 0.000450 NO RMS Force 0.009718 0.000300 NO Maximum Displacement 0.812278 0.001800 NO RMS Displacement 0.199146 0.001200 NO Predicted change in Energy=-1.317392D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.668068 6.525249 -1.166960 2 1 0 -3.312221 6.170668 -1.965509 3 1 0 -2.352329 7.563149 -1.186193 4 6 0 -2.266552 5.699180 -0.197129 5 1 0 -1.630507 6.086612 0.594646 6 6 0 -2.685647 4.232972 -0.115634 7 1 0 -2.358188 3.714740 -1.019674 8 1 0 -3.773258 4.200174 -0.076281 9 6 0 -2.079135 3.522017 1.118887 10 1 0 -0.992613 3.629694 1.059070 11 1 0 -2.404294 4.054348 2.018675 12 6 0 -2.380440 2.023778 1.304962 13 1 0 -1.607940 1.447603 1.807463 14 6 0 -3.487479 1.364010 0.944668 15 1 0 -3.580707 0.303812 1.154520 16 1 0 -4.316292 1.850501 0.452223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085514 0.000000 3 H 1.085033 1.862184 0.000000 4 C 1.335731 2.107817 2.111868 0.000000 5 H 2.090978 3.064249 2.423340 1.086997 0.000000 6 C 2.521930 2.751236 3.513869 1.527105 2.248065 7 H 2.831374 2.799351 3.852014 2.150112 2.959953 8 H 2.795890 2.768499 3.815828 2.128800 2.932605 9 C 3.819862 4.248454 4.660341 2.550895 2.655795 10 H 4.018284 4.580963 4.728859 2.735641 2.580513 11 H 4.040198 4.601833 4.752427 2.763012 2.599366 12 C 5.143576 5.362919 6.073819 3.972132 4.192084 13 H 5.979428 6.280704 6.849526 4.746375 4.794981 14 C 5.636382 5.621727 6.652703 4.646296 5.086633 15 H 6.702869 6.650314 7.725660 5.715239 6.128418 16 H 5.214563 5.051479 6.259066 4.408563 5.017804 6 7 8 9 10 6 C 0.000000 7 H 1.092283 0.000000 8 H 1.088817 1.768632 0.000000 9 C 1.548340 2.165285 2.181371 0.000000 10 H 2.147147 2.488616 3.057198 1.093482 0.000000 11 H 2.160172 3.057618 2.506825 1.094862 1.758982 12 C 2.644198 2.874680 2.929927 1.539522 2.136701 13 H 3.552188 3.700742 3.976650 2.235924 2.387517 14 C 3.161981 3.264946 3.027843 2.582786 3.372058 15 H 4.225248 4.225648 4.090670 3.551454 4.215309 16 H 2.942386 3.078318 2.468839 2.871111 3.818460 11 12 13 14 15 11 H 0.000000 12 C 2.152480 0.000000 13 H 2.733846 1.086850 0.000000 14 C 3.092685 1.338149 2.069801 0.000000 15 H 4.024578 2.102749 2.372004 1.084780 0.000000 16 H 3.311563 2.122431 3.055188 1.079864 1.851095 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 2.985828 -0.419407 0.029985 2 1 0 2.931526 -1.473879 0.281941 3 1 0 3.965772 0.021575 -0.120157 4 6 0 1.874697 0.314092 -0.077456 5 1 0 1.961064 1.364953 -0.341642 6 6 0 0.470710 -0.254918 0.115149 7 1 0 0.385619 -0.668710 1.122432 8 1 0 0.339561 -1.064823 -0.600656 9 6 0 -0.625298 0.821125 -0.080439 10 1 0 -0.417683 1.632938 0.622098 11 1 0 -0.525453 1.236935 -1.088336 12 6 0 -2.091175 0.399568 0.128421 13 1 0 -2.757793 1.178691 0.488741 14 6 0 -2.636035 -0.799677 -0.107338 15 1 0 -3.695233 -0.958554 0.064724 16 1 0 -2.059737 -1.633819 -0.479081 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2602377 1.4368056 1.3166497 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2495891309 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= 140 RedAO= T EigKep= 2.98D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.000451 -0.002964 0.010276 Ang= 1.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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) = -234.619213512 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 0.004174440 -0.003068146 0.005521701 2 1 -0.000833346 0.001902895 -0.002011974 3 1 -0.001137044 0.000577900 -0.001564546 4 6 -0.006336437 -0.003106759 -0.004751365 5 1 0.001931006 -0.000555060 0.001594213 6 6 0.008371193 0.003304365 0.009532140 7 1 -0.001952698 -0.002288909 -0.002381050 8 1 -0.004813469 -0.003488965 -0.001335545 9 6 -0.003838390 -0.012339942 -0.005737429 10 1 0.002363361 0.001613087 0.002301142 11 1 0.001485188 0.001332650 0.003233138 12 6 -0.005826209 0.009629377 -0.005189331 13 1 0.002991347 0.001502345 0.001527824 14 6 0.009037147 0.004512209 0.002851188 15 1 -0.001825711 -0.000565195 -0.000709543 16 1 -0.003790379 0.001038148 -0.002880565 ------------------------------------------------------------------- Cartesian Forces: Max 0.012339942 RMS 0.004343259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016331360 RMS 0.003277480 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.71D-03 DEPred=-1.32D-02 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 5.0454D-01 1.0233D+00 Trust test= 7.37D-01 RLast= 3.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00240 0.01228 0.01241 Eigenvalues --- 0.02680 0.02681 0.02682 0.02685 0.03472 Eigenvalues --- 0.04039 0.05205 0.05344 0.09181 0.10006 Eigenvalues --- 0.12723 0.13298 0.15236 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16068 0.20803 0.21994 Eigenvalues --- 0.22019 0.24690 0.28362 0.28519 0.32620 Eigenvalues --- 0.35933 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38495 Eigenvalues --- 0.52915 0.54011 RFO step: Lambda=-3.25086401D-03 EMin= 2.36297947D-03 Quartic linear search produced a step of -0.06119. Iteration 1 RMS(Cart)= 0.07479243 RMS(Int)= 0.00243111 Iteration 2 RMS(Cart)= 0.00355483 RMS(Int)= 0.00007032 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.00007020 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05132 0.00135 -0.00179 0.00919 0.00739 2.05872 R2 2.05042 0.00025 -0.00174 0.00625 0.00451 2.05493 R3 2.52417 -0.00244 0.00225 -0.01161 -0.00936 2.51481 R4 2.05413 0.00209 -0.00197 0.01159 0.00962 2.06375 R5 2.88581 -0.00462 0.00149 -0.01976 -0.01827 2.86754 R6 2.06412 0.00247 -0.00258 0.01451 0.01193 2.07605 R7 2.05757 0.00487 -0.00218 0.01918 0.01701 2.07457 R8 2.92594 -0.00652 -0.00096 -0.01811 -0.01908 2.90686 R9 2.06638 0.00238 -0.00272 0.01473 0.01202 2.07840 R10 2.06899 0.00286 -0.00287 0.01646 0.01358 2.08257 R11 2.90927 -0.01633 0.00006 -0.05323 -0.05317 2.85610 R12 2.05385 0.00204 -0.00195 0.01139 0.00944 2.06329 R13 2.52874 -0.00509 0.00197 -0.01527 -0.01330 2.51544 R14 2.04994 0.00057 -0.00171 0.00696 0.00525 2.05519 R15 2.04065 0.00469 -0.00114 0.01540 0.01426 2.05490 A1 2.06246 -0.00311 0.00195 -0.02375 -0.02180 2.04066 A2 2.10655 0.00213 -0.00074 0.01452 0.01377 2.12032 A3 2.11411 0.00098 -0.00121 0.00930 0.00808 2.12219 A4 2.07640 -0.00084 0.00078 -0.00396 -0.00330 2.07310 A5 2.15320 0.00417 -0.00353 0.02863 0.02498 2.17818 A6 2.05321 -0.00331 0.00261 -0.02380 -0.02131 2.03191 A7 1.90613 0.00084 0.00028 0.00868 0.00896 1.91509 A8 1.88072 0.00215 0.00183 0.01486 0.01673 1.89745 A9 1.95617 -0.00118 -0.00279 0.00922 0.00639 1.96257 A10 1.89134 -0.00181 0.00118 -0.02922 -0.02810 1.86324 A11 1.90141 0.00065 0.00056 -0.00058 -0.00011 1.90130 A12 1.92691 -0.00068 -0.00100 -0.00417 -0.00532 1.92160 A13 1.87590 0.00413 0.00213 0.02220 0.02442 1.90033 A14 1.89196 0.00328 0.00114 0.00275 0.00387 1.89583 A15 2.05620 -0.01032 -0.00891 -0.01521 -0.02405 2.03215 A16 1.86730 -0.00285 0.00265 -0.02222 -0.01946 1.84784 A17 1.87225 0.00337 0.00235 0.01490 0.01741 1.88966 A18 1.89201 0.00278 0.00114 -0.00372 -0.00253 1.88948 A19 2.01827 -0.00089 0.00466 -0.02298 -0.01837 1.99990 A20 2.22584 -0.00449 -0.00804 0.00644 -0.00165 2.22419 A21 2.03882 0.00539 0.00340 0.01692 0.02027 2.05908 A22 2.09542 0.00196 -0.00006 0.01151 0.01138 2.10680 A23 2.13604 0.00009 -0.00255 0.00833 0.00572 2.14176 A24 2.05168 -0.00205 0.00261 -0.01964 -0.01709 2.03459 D1 -3.13016 -0.00023 0.00165 -0.01584 -0.01427 3.13876 D2 -0.01867 0.00035 -0.00120 0.01878 0.01765 -0.00102 D3 0.02371 -0.00048 0.00089 -0.02252 -0.02170 0.00201 D4 3.13520 0.00010 -0.00195 0.01211 0.01022 -3.13776 D5 1.04119 -0.00068 0.00272 -0.02854 -0.02581 1.01538 D6 -1.00982 -0.00019 0.00007 -0.00680 -0.00660 -1.01642 D7 -3.13328 -0.00006 0.00185 -0.01738 -0.01553 3.13438 D8 -2.13014 -0.00007 -0.00017 0.00596 0.00570 -2.12444 D9 2.10205 0.00042 -0.00282 0.02770 0.02491 2.12695 D10 -0.02142 0.00055 -0.00104 0.01711 0.01598 -0.00544 D11 -0.99255 0.00031 -0.00334 0.00202 -0.00136 -0.99392 D12 1.02008 0.00077 0.00166 -0.01108 -0.00944 1.01064 D13 -3.10794 -0.00039 -0.00206 -0.02516 -0.02723 -3.13517 D14 1.11889 0.00105 -0.00439 0.01848 0.01404 1.13294 D15 3.13153 0.00152 0.00062 0.00537 0.00596 3.13749 D16 -0.99650 0.00035 -0.00310 -0.00870 -0.01182 -1.00832 D17 -3.08932 -0.00117 -0.00320 -0.02010 -0.02326 -3.11258 D18 -1.07668 -0.00071 0.00180 -0.03321 -0.03134 -1.10802 D19 1.07848 -0.00187 -0.00191 -0.04728 -0.04912 1.02935 D20 2.61308 0.00125 0.00030 0.12988 0.13023 2.74331 D21 -0.55381 0.00157 0.00185 0.14876 0.15049 -0.40332 D22 0.49581 0.00014 0.00170 0.09894 0.10069 0.59650 D23 -2.67108 0.00047 0.00325 0.11781 0.12095 -2.55012 D24 -1.51497 0.00034 -0.00342 0.11906 0.11578 -1.39918 D25 1.60133 0.00066 -0.00187 0.13793 0.13604 1.73738 D26 -3.11901 -0.00013 -0.00138 -0.00848 -0.00998 -3.12900 D27 0.01121 0.00057 -0.00069 0.01232 0.01151 0.02272 D28 -0.00297 0.00012 0.00018 0.01008 0.01039 0.00741 D29 3.12725 0.00082 0.00088 0.03088 0.03188 -3.12405 Item Value Threshold Converged? Maximum Force 0.016331 0.000450 NO RMS Force 0.003277 0.000300 NO Maximum Displacement 0.322643 0.001800 NO RMS Displacement 0.074189 0.001200 NO Predicted change in Energy=-1.874961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.691129 6.498359 -1.158234 2 1 0 -3.369834 6.168859 -1.944134 3 1 0 -2.359288 7.533215 -1.196191 4 6 0 -2.283402 5.670201 -0.199649 5 1 0 -1.600528 6.046580 0.564995 6 6 0 -2.695540 4.214760 -0.079477 7 1 0 -2.416087 3.673527 -0.993748 8 1 0 -3.789511 4.163570 -0.003257 9 6 0 -2.048234 3.518978 1.130101 10 1 0 -0.955011 3.607952 1.048856 11 1 0 -2.328308 4.068293 2.043514 12 6 0 -2.391330 2.060762 1.330523 13 1 0 -1.660658 1.498386 1.915313 14 6 0 -3.465239 1.413388 0.883887 15 1 0 -3.608923 0.358020 1.103747 16 1 0 -4.232646 1.893657 0.281488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089426 0.000000 3 H 1.087422 1.855287 0.000000 4 C 1.330779 2.114763 2.114160 0.000000 5 H 2.088787 3.072641 2.426432 1.092089 0.000000 6 C 2.525581 2.783904 3.517422 1.517435 2.229341 7 H 2.842952 2.835410 3.865411 2.152883 2.954013 8 H 2.826952 2.822113 3.850083 2.139363 2.942837 9 C 3.811364 4.268420 4.649998 2.539940 2.628413 10 H 4.029864 4.620346 4.734967 2.752500 2.568603 11 H 4.035846 4.625850 4.743662 2.756793 2.574743 12 C 5.096671 5.343904 6.027690 3.921878 4.134991 13 H 5.958883 6.295231 6.825591 4.718571 4.744791 14 C 5.534115 5.533652 6.557601 4.548763 5.004529 15 H 6.607773 6.566018 7.637717 5.628065 6.056701 16 H 5.064815 4.896447 6.123530 4.277071 4.924956 6 7 8 9 10 6 C 0.000000 7 H 1.098598 0.000000 8 H 1.097818 1.762813 0.000000 9 C 1.538244 2.161003 2.175326 0.000000 10 H 2.161201 2.512224 3.074093 1.099843 0.000000 11 H 2.159491 3.064066 2.516637 1.102049 1.757044 12 C 2.592364 2.829109 2.855815 1.511383 2.129823 13 H 3.525458 3.710060 3.913583 2.202173 2.387248 14 C 3.060750 3.120009 2.907864 2.549909 3.338349 15 H 4.136270 4.100601 3.967402 3.525352 4.196227 16 H 2.807225 2.845005 2.330226 2.851924 3.777639 11 12 13 14 15 11 H 0.000000 12 C 2.131316 0.000000 13 H 2.658310 1.091846 0.000000 14 C 3.112212 1.331112 2.080284 0.000000 15 H 4.035996 2.105538 2.398919 1.087560 0.000000 16 H 3.385304 2.125758 3.072580 1.087407 1.850222 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 2.958805 -0.417812 0.023722 2 1 0 2.926393 -1.488654 0.221450 3 1 0 3.942020 0.031692 -0.093416 4 6 0 1.846010 0.306642 -0.064744 5 1 0 1.930059 1.377517 -0.261777 6 6 0 0.440181 -0.242929 0.090899 7 1 0 0.334794 -0.718311 1.075695 8 1 0 0.284577 -1.029798 -0.658653 9 6 0 -0.635865 0.846553 -0.055214 10 1 0 -0.443815 1.637889 0.684081 11 1 0 -0.522802 1.322678 -1.042652 12 6 0 -2.071633 0.398268 0.092732 13 1 0 -2.768205 1.190556 0.374148 14 6 0 -2.559044 -0.827515 -0.085439 15 1 0 -3.620837 -1.026678 0.039924 16 1 0 -1.932915 -1.676128 -0.350534 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9978161 1.4839092 1.3483965 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7041680309 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= 140 RedAO= T EigKep= 2.73D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004595 0.000605 -0.002681 Ang= -0.61 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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) = -234.621381075 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 -0.000305345 0.001711957 -0.001683624 2 1 0.000575010 0.001091364 0.000439866 3 1 -0.000740628 -0.001062184 -0.000330841 4 6 0.000864210 -0.002134206 0.001607163 5 1 -0.000576917 -0.000338359 -0.000573259 6 6 0.001357358 0.000452241 0.001807136 7 1 -0.001429877 0.000012630 0.000605315 8 1 0.000535046 -0.001315796 -0.000241094 9 6 -0.001625711 -0.000622258 -0.001295382 10 1 -0.001127971 0.000880046 0.000471367 11 1 0.002086190 -0.000050212 -0.000109729 12 6 0.003645848 0.001510269 0.000632840 13 1 -0.001350450 0.000822263 0.000826923 14 6 -0.001723972 -0.001759845 -0.002162977 15 1 -0.000596022 0.001229616 -0.000508397 16 1 0.000413233 -0.000427527 0.000514694 ------------------------------------------------------------------- Cartesian Forces: Max 0.003645848 RMS 0.001223154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002902153 RMS 0.000963005 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 Update second derivatives using D2CorX and points 1 2 3 DE= -2.17D-03 DEPred=-1.87D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 8.4853D-01 1.0257D+00 Trust test= 1.16D+00 RLast= 3.42D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00237 0.00241 0.01257 0.01279 Eigenvalues --- 0.02677 0.02681 0.02683 0.02705 0.03554 Eigenvalues --- 0.03937 0.04995 0.05325 0.09214 0.09882 Eigenvalues --- 0.12738 0.13191 0.15267 0.16000 0.16000 Eigenvalues --- 0.16000 0.16052 0.16192 0.20972 0.21957 Eigenvalues --- 0.22047 0.25164 0.28230 0.28634 0.30531 Eigenvalues --- 0.37038 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37488 0.38626 Eigenvalues --- 0.53960 0.56303 RFO step: Lambda=-1.24450805D-03 EMin= 1.91328124D-03 Quartic linear search produced a step of 0.35355. Iteration 1 RMS(Cart)= 0.10377055 RMS(Int)= 0.01836817 Iteration 2 RMS(Cart)= 0.02783605 RMS(Int)= 0.00047849 Iteration 3 RMS(Cart)= 0.00064469 RMS(Int)= 0.00003955 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00003955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05872 -0.00101 0.00261 -0.00206 0.00055 2.05927 R2 2.05493 -0.00123 0.00160 -0.00243 -0.00084 2.05409 R3 2.51481 0.00236 -0.00331 0.00381 0.00050 2.51531 R4 2.06375 -0.00088 0.00340 -0.00175 0.00165 2.06540 R5 2.86754 -0.00071 -0.00646 -0.00227 -0.00873 2.85881 R6 2.07605 -0.00087 0.00422 -0.00128 0.00294 2.07899 R7 2.07457 -0.00049 0.00601 -0.00128 0.00473 2.07931 R8 2.90686 -0.00212 -0.00675 -0.00498 -0.01173 2.89513 R9 2.07840 -0.00108 0.00425 -0.00181 0.00244 2.08085 R10 2.08257 -0.00065 0.00480 -0.00039 0.00441 2.08698 R11 2.85610 -0.00151 -0.01880 0.00134 -0.01746 2.83864 R12 2.06329 -0.00088 0.00334 -0.00176 0.00157 2.06486 R13 2.51544 0.00273 -0.00470 0.00557 0.00087 2.51631 R14 2.05519 -0.00122 0.00186 -0.00255 -0.00069 2.05450 R15 2.05490 -0.00077 0.00504 -0.00313 0.00191 2.05682 A1 2.04066 -0.00093 -0.00771 -0.00631 -0.01403 2.02663 A2 2.12032 0.00079 0.00487 0.00487 0.00973 2.13006 A3 2.12219 0.00015 0.00286 0.00146 0.00431 2.12650 A4 2.07310 -0.00051 -0.00117 -0.00327 -0.00449 2.06861 A5 2.17818 0.00111 0.00883 0.00700 0.01578 2.19395 A6 2.03191 -0.00061 -0.00753 -0.00372 -0.01130 2.02060 A7 1.91509 0.00009 0.00317 0.00296 0.00609 1.92118 A8 1.89745 0.00087 0.00591 0.00573 0.01167 1.90912 A9 1.96257 0.00005 0.00226 0.00598 0.00817 1.97074 A10 1.86324 -0.00059 -0.00994 -0.01080 -0.02081 1.84242 A11 1.90130 0.00029 -0.00004 0.00177 0.00161 1.90291 A12 1.92160 -0.00074 -0.00188 -0.00653 -0.00853 1.91307 A13 1.90033 0.00099 0.00864 -0.00019 0.00848 1.90880 A14 1.89583 0.00088 0.00137 0.00240 0.00372 1.89955 A15 2.03215 -0.00290 -0.00850 0.00137 -0.00714 2.02501 A16 1.84784 -0.00120 -0.00688 -0.01622 -0.02309 1.82475 A17 1.88966 0.00118 0.00615 0.00365 0.00986 1.89952 A18 1.88948 0.00115 -0.00090 0.00709 0.00616 1.89564 A19 1.99990 0.00105 -0.00649 0.00253 -0.00403 1.99588 A20 2.22419 -0.00213 -0.00058 -0.00109 -0.00173 2.22246 A21 2.05908 0.00107 0.00717 -0.00154 0.00557 2.06466 A22 2.10680 0.00098 0.00402 0.00587 0.00986 2.11666 A23 2.14176 -0.00035 0.00202 -0.00016 0.00183 2.14359 A24 2.03459 -0.00063 -0.00604 -0.00558 -0.01165 2.02294 D1 3.13876 0.00009 -0.00505 0.00591 0.00083 3.13958 D2 -0.00102 0.00007 0.00624 -0.00011 0.00617 0.00515 D3 0.00201 -0.00008 -0.00767 0.00084 -0.00687 -0.00486 D4 -3.13776 -0.00011 0.00361 -0.00518 -0.00153 -3.13929 D5 1.01538 -0.00020 -0.00912 -0.00329 -0.01243 1.00295 D6 -1.01642 -0.00003 -0.00233 0.00476 0.00251 -1.01391 D7 3.13438 0.00027 -0.00549 0.00506 -0.00042 3.13395 D8 -2.12444 -0.00023 0.00202 -0.00918 -0.00723 -2.13166 D9 2.12695 -0.00006 0.00881 -0.00113 0.00772 2.13467 D10 -0.00544 0.00024 0.00565 -0.00082 0.00478 -0.00065 D11 -0.99392 0.00041 -0.00048 0.04680 0.04629 -0.94763 D12 1.01064 -0.00002 -0.00334 0.02880 0.02543 1.03607 D13 -3.13517 0.00013 -0.00963 0.04111 0.03147 -3.10370 D14 1.13294 0.00076 0.00496 0.05574 0.06067 1.19360 D15 3.13749 0.00033 0.00211 0.03774 0.03982 -3.10588 D16 -1.00832 0.00048 -0.00418 0.05004 0.04585 -0.96247 D17 -3.11258 -0.00021 -0.00822 0.04002 0.03183 -3.08074 D18 -1.10802 -0.00064 -0.01108 0.02202 0.01098 -1.09704 D19 1.02935 -0.00049 -0.01737 0.03432 0.01702 1.04637 D20 2.74331 0.00097 0.04604 0.22251 0.26854 3.01185 D21 -0.40332 0.00078 0.05320 0.19846 0.25163 -0.15168 D22 0.59650 0.00078 0.03560 0.21884 0.25445 0.85095 D23 -2.55012 0.00059 0.04276 0.19479 0.23754 -2.31258 D24 -1.39918 0.00100 0.04093 0.23234 0.27331 -1.12587 D25 1.73738 0.00081 0.04810 0.20829 0.25640 1.99378 D26 -3.12900 0.00025 -0.00353 0.01968 0.01614 -3.11286 D27 0.02272 0.00000 0.00407 0.00356 0.00762 0.03034 D28 0.00741 0.00005 0.00367 -0.00507 -0.00138 0.00603 D29 -3.12405 -0.00020 0.01127 -0.02119 -0.00990 -3.13395 Item Value Threshold Converged? Maximum Force 0.002902 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.489371 0.001800 NO RMS Displacement 0.128484 0.001200 NO Predicted change in Energy=-1.071706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704578 6.486549 -1.158176 2 1 0 -3.465671 6.198425 -1.882888 3 1 0 -2.320614 7.499763 -1.244740 4 6 0 -2.271046 5.649226 -0.218700 5 1 0 -1.504200 5.997951 0.477653 6 6 0 -2.740726 4.224881 -0.020568 7 1 0 -2.580353 3.642960 -0.940342 8 1 0 -3.828241 4.218872 0.146724 9 6 0 -2.037356 3.521448 1.144588 10 1 0 -0.946982 3.584524 1.004561 11 1 0 -2.231166 4.088074 2.072509 12 6 0 -2.414795 2.085403 1.372067 13 1 0 -1.808377 1.573659 2.123281 14 6 0 -3.397868 1.405962 0.784687 15 1 0 -3.601764 0.370162 1.044555 16 1 0 -4.041931 1.840646 0.022524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089718 0.000000 3 H 1.086980 1.847125 0.000000 4 C 1.331042 2.120912 2.116530 0.000000 5 H 2.087001 3.075664 2.426645 1.092963 0.000000 6 C 2.531916 2.808675 3.521355 1.512817 2.218333 7 H 2.854624 2.864014 3.877506 2.154424 2.952084 8 H 2.847409 2.858217 3.869542 2.145764 2.945472 9 C 3.813100 4.286245 4.649313 2.537835 2.619566 10 H 4.023471 4.638278 4.719673 2.740895 2.532341 11 H 4.051435 4.650026 4.759387 2.772801 2.592234 12 C 5.084898 5.349394 6.014303 3.905386 4.115482 13 H 5.975585 6.339122 6.835544 4.723260 4.730220 14 C 5.483405 5.485275 6.512562 4.503533 4.976607 15 H 6.562557 6.523579 7.596935 5.588841 6.032675 16 H 4.976643 4.790919 6.049339 4.207078 4.891872 6 7 8 9 10 6 C 0.000000 7 H 1.100153 0.000000 8 H 1.100323 1.752316 0.000000 9 C 1.532037 2.157903 2.165503 0.000000 10 H 2.162976 2.540465 3.072447 1.101136 0.000000 11 H 2.158550 3.065506 2.505275 1.104384 1.744478 12 C 2.573525 2.792961 2.837426 1.502143 2.130000 13 H 3.534734 3.776737 3.870889 2.191838 2.457054 14 C 3.004426 2.940785 2.916279 2.540827 3.286536 15 H 4.090811 3.961604 3.958530 3.519657 4.169123 16 H 2.716536 2.512302 2.391035 2.846480 3.685677 11 12 13 14 15 11 H 0.000000 12 C 2.129561 0.000000 13 H 2.550217 1.092679 0.000000 14 C 3.195841 1.331573 2.084811 0.000000 15 H 4.093665 2.111447 2.414185 1.087192 0.000000 16 H 3.540090 2.128084 3.077860 1.088420 1.844076 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 2.948734 -0.419757 0.017826 2 1 0 2.927503 -1.508328 0.063072 3 1 0 3.933864 0.039232 -0.001455 4 6 0 1.834455 0.307543 -0.015212 5 1 0 1.922808 1.396074 -0.058359 6 6 0 0.423408 -0.237354 0.010284 7 1 0 0.271851 -0.851208 0.910590 8 1 0 0.280295 -0.920490 -0.840336 9 6 0 -0.641793 0.863070 -0.029118 10 1 0 -0.457325 1.579209 0.786735 11 1 0 -0.509646 1.454341 -0.952481 12 6 0 -2.069348 0.401423 0.044373 13 1 0 -2.799395 1.208419 0.143045 14 6 0 -2.517571 -0.850754 -0.020723 15 1 0 -3.581315 -1.072149 0.016944 16 1 0 -1.855949 -1.710127 -0.112337 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8299858 1.5071710 1.3596793 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2839941716 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= 140 RedAO= T EigKep= 2.57D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.012407 0.000609 -0.001706 Ang= -1.44 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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) = -234.622457805 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -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 -0.001761518 0.001558532 -0.002378481 2 1 0.000760239 -0.000105805 0.000851902 3 1 0.000065423 -0.000903217 0.000475969 4 6 0.002908567 -0.000253874 0.002324752 5 1 -0.000968078 0.000122620 -0.000871022 6 6 -0.002558351 -0.001528863 -0.001810944 7 1 0.000189448 0.001177205 0.000817244 8 1 0.001506955 -0.000234473 0.000276114 9 6 0.000198552 0.003521104 0.000277160 10 1 -0.000696662 -0.000352581 -0.000597049 11 1 0.000683262 -0.001447489 -0.001101481 12 6 0.001906293 -0.000985394 0.004004134 13 1 -0.001265176 0.000393267 -0.000510858 14 6 -0.002801826 -0.001690038 -0.002835840 15 1 0.000810915 0.000767802 -0.000309720 16 1 0.001021956 -0.000038795 0.001388119 ------------------------------------------------------------------- Cartesian Forces: Max 0.004004134 RMS 0.001505673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001982238 RMS 0.000719153 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 3 4 DE= -1.08D-03 DEPred=-1.07D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-01 DXNew= 1.4270D+00 1.9292D+00 Trust test= 1.00D+00 RLast= 6.43D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00182 0.00237 0.00262 0.01275 0.01317 Eigenvalues --- 0.02680 0.02681 0.02699 0.02735 0.03542 Eigenvalues --- 0.03842 0.05169 0.05298 0.09286 0.09895 Eigenvalues --- 0.12719 0.13209 0.15771 0.16000 0.16000 Eigenvalues --- 0.16017 0.16085 0.16182 0.21597 0.21928 Eigenvalues --- 0.22098 0.24601 0.28257 0.28544 0.30960 Eigenvalues --- 0.37078 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37355 0.38418 Eigenvalues --- 0.53935 0.55125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.00586369D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30704 -0.30704 Iteration 1 RMS(Cart)= 0.07762457 RMS(Int)= 0.00364132 Iteration 2 RMS(Cart)= 0.00684969 RMS(Int)= 0.00003279 Iteration 3 RMS(Cart)= 0.00002839 RMS(Int)= 0.00002981 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 -0.00107 0.00017 -0.00193 -0.00176 2.05751 R2 2.05409 -0.00086 -0.00026 -0.00123 -0.00149 2.05260 R3 2.51531 0.00139 0.00015 0.00084 0.00099 2.51629 R4 2.06540 -0.00119 0.00051 -0.00225 -0.00175 2.06366 R5 2.85881 0.00065 -0.00268 0.00192 -0.00076 2.85805 R6 2.07899 -0.00128 0.00090 -0.00221 -0.00131 2.07768 R7 2.07931 -0.00145 0.00145 -0.00284 -0.00138 2.07793 R8 2.89513 0.00009 -0.00360 0.00146 -0.00214 2.89299 R9 2.08085 -0.00063 0.00075 0.00026 0.00101 2.08186 R10 2.08698 -0.00179 0.00135 -0.00397 -0.00262 2.08436 R11 2.83864 0.00183 -0.00536 0.00596 0.00060 2.83923 R12 2.06486 -0.00124 0.00048 -0.00242 -0.00193 2.06293 R13 2.51631 0.00198 0.00027 0.00185 0.00212 2.51843 R14 2.05450 -0.00096 -0.00021 -0.00155 -0.00176 2.05273 R15 2.05682 -0.00159 0.00059 -0.00362 -0.00303 2.05378 A1 2.02663 0.00066 -0.00431 0.00476 0.00045 2.02708 A2 2.13006 -0.00018 0.00299 -0.00160 0.00138 2.13144 A3 2.12650 -0.00048 0.00132 -0.00315 -0.00183 2.12467 A4 2.06861 0.00002 -0.00138 -0.00088 -0.00226 2.06635 A5 2.19395 -0.00106 0.00484 -0.00480 0.00005 2.19400 A6 2.02060 0.00105 -0.00347 0.00570 0.00223 2.02283 A7 1.92118 -0.00035 0.00187 -0.00498 -0.00312 1.91806 A8 1.90912 0.00042 0.00358 0.00120 0.00479 1.91392 A9 1.97074 -0.00028 0.00251 -0.00215 0.00034 1.97108 A10 1.84242 0.00018 -0.00639 0.00557 -0.00083 1.84159 A11 1.90291 0.00048 0.00049 0.00371 0.00418 1.90709 A12 1.91307 -0.00042 -0.00262 -0.00284 -0.00547 1.90759 A13 1.90880 -0.00029 0.00260 -0.00334 -0.00073 1.90807 A14 1.89955 0.00038 0.00114 0.00533 0.00648 1.90603 A15 2.02501 0.00044 -0.00219 0.00695 0.00475 2.02976 A16 1.82475 0.00016 -0.00709 0.00221 -0.00489 1.81987 A17 1.89952 -0.00013 0.00303 -0.00462 -0.00160 1.89792 A18 1.89564 -0.00059 0.00189 -0.00696 -0.00509 1.89054 A19 1.99588 0.00100 -0.00124 0.00280 0.00143 1.99730 A20 2.22246 -0.00114 -0.00053 -0.00136 -0.00202 2.22043 A21 2.06466 0.00014 0.00171 -0.00081 0.00077 2.06543 A22 2.11666 -0.00018 0.00303 -0.00235 0.00066 2.11732 A23 2.14359 -0.00050 0.00056 -0.00212 -0.00157 2.14202 A24 2.02294 0.00068 -0.00358 0.00445 0.00086 2.02380 D1 3.13958 0.00003 0.00025 -0.00153 -0.00128 3.13830 D2 0.00515 -0.00011 0.00189 -0.00465 -0.00276 0.00239 D3 -0.00486 0.00011 -0.00211 0.00461 0.00250 -0.00236 D4 -3.13929 -0.00003 -0.00047 0.00149 0.00102 -3.13827 D5 1.00295 0.00009 -0.00382 -0.00055 -0.00437 0.99858 D6 -1.01391 -0.00017 0.00077 -0.00513 -0.00434 -1.01825 D7 3.13395 0.00026 -0.00013 -0.00089 -0.00102 3.13294 D8 -2.13166 -0.00004 -0.00222 -0.00357 -0.00580 -2.13746 D9 2.13467 -0.00030 0.00237 -0.00815 -0.00577 2.12890 D10 -0.00065 0.00013 0.00147 -0.00391 -0.00245 -0.00310 D11 -0.94763 -0.00007 0.01421 -0.04202 -0.02781 -0.97544 D12 1.03607 0.00018 0.00781 -0.03832 -0.03053 1.00555 D13 -3.10370 0.00002 0.00966 -0.03827 -0.02861 -3.13231 D14 1.19360 -0.00036 0.01863 -0.04718 -0.02855 1.16506 D15 -3.10588 -0.00012 0.01223 -0.04348 -0.03127 -3.13714 D16 -0.96247 -0.00028 0.01408 -0.04344 -0.02935 -0.99182 D17 -3.08074 -0.00011 0.00977 -0.04002 -0.03024 -3.11098 D18 -1.09704 0.00013 0.00337 -0.03633 -0.03296 -1.12999 D19 1.04637 -0.00003 0.00523 -0.03628 -0.03104 1.01533 D20 3.01185 0.00004 0.08245 0.08297 0.16542 -3.10591 D21 -0.15168 0.00035 0.07726 0.11813 0.19540 0.04372 D22 0.85095 0.00021 0.07813 0.08607 0.16420 1.01515 D23 -2.31258 0.00051 0.07294 0.12123 0.19418 -2.11840 D24 -1.12587 0.00039 0.08392 0.08944 0.17334 -0.95253 D25 1.99378 0.00070 0.07873 0.12460 0.20332 2.19710 D26 -3.11286 -0.00060 0.00495 -0.04064 -0.03567 3.13465 D27 0.03034 -0.00044 0.00234 -0.02892 -0.02657 0.00377 D28 0.00603 -0.00028 -0.00042 -0.00422 -0.00465 0.00138 D29 -3.13395 -0.00012 -0.00304 0.00750 0.00444 -3.12951 Item Value Threshold Converged? Maximum Force 0.001982 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.250746 0.001800 NO RMS Displacement 0.077651 0.001200 NO Predicted change in Energy=-2.622533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.716012 6.491018 -1.149797 2 1 0 -3.507983 6.219193 -1.845751 3 1 0 -2.310709 7.493378 -1.253786 4 6 0 -2.266449 5.646350 -0.223786 5 1 0 -1.467514 5.981664 0.440908 6 6 0 -2.760875 4.234270 -0.002498 7 1 0 -2.651865 3.650355 -0.927687 8 1 0 -3.839522 4.249121 0.210580 9 6 0 -2.030085 3.517867 1.136092 10 1 0 -0.946343 3.530371 0.938544 11 1 0 -2.143947 4.102113 2.064691 12 6 0 -2.454020 2.103332 1.413135 13 1 0 -1.938379 1.633581 2.252873 14 6 0 -3.362074 1.389106 0.748762 15 1 0 -3.590650 0.364997 1.029674 16 1 0 -3.909242 1.781790 -0.104219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088787 0.000000 3 H 1.086190 1.845923 0.000000 4 C 1.331566 2.121397 2.115271 0.000000 5 H 2.085314 3.073881 2.422446 1.092040 0.000000 6 C 2.532039 2.809924 3.519966 1.512414 2.218734 7 H 2.850055 2.859145 3.871892 2.151283 2.951397 8 H 2.852893 2.866984 3.873866 2.148367 2.946384 9 C 3.812534 4.286343 4.647038 2.536844 2.621081 10 H 4.032161 4.641558 4.730035 2.751556 2.555015 11 H 4.045622 4.651256 4.747713 2.763476 2.574286 12 C 5.088128 5.354576 6.015447 3.907386 4.118237 13 H 5.981435 6.347457 6.839043 4.726921 4.734000 14 C 5.481918 5.484754 6.509816 4.502263 4.977522 15 H 6.560733 6.522770 7.593830 5.587250 6.033350 16 H 4.969292 4.783774 6.041444 4.200940 4.888573 6 7 8 9 10 6 C 0.000000 7 H 1.099461 0.000000 8 H 1.099591 1.750629 0.000000 9 C 1.530906 2.159479 2.159946 0.000000 10 H 2.161842 2.531011 3.068716 1.101671 0.000000 11 H 2.161327 3.068614 2.516806 1.102998 1.740503 12 C 2.576639 2.812805 2.823148 1.502458 2.129499 13 H 3.539319 3.833067 3.824442 2.192291 2.511853 14 C 3.003462 2.903124 2.949116 2.540835 3.233696 15 H 4.089643 3.937787 3.977346 3.519556 4.125561 16 H 2.709936 2.398048 2.488310 2.843161 3.594949 11 12 13 14 15 11 H 0.000000 12 C 2.125040 0.000000 13 H 2.484214 1.091656 0.000000 14 C 3.252062 1.332694 2.085432 0.000000 15 H 4.138870 2.112056 2.415683 1.086259 0.000000 16 H 3.633777 2.126834 3.076061 1.086816 1.842422 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 2.949029 -0.419806 0.002956 2 1 0 2.929732 -1.508137 -0.021948 3 1 0 3.932351 0.041027 0.025803 4 6 0 1.834113 0.308217 0.006383 5 1 0 1.924406 1.396134 0.035273 6 6 0 0.423688 -0.237150 -0.019595 7 1 0 0.267701 -0.912065 0.834205 8 1 0 0.284007 -0.859128 -0.915548 9 6 0 -0.641516 0.862144 0.004232 10 1 0 -0.482736 1.504603 0.884978 11 1 0 -0.486898 1.535946 -0.855239 12 6 0 -2.072098 0.403132 -0.006906 13 1 0 -2.805608 1.211436 -0.024817 14 6 0 -2.515705 -0.853434 0.011201 15 1 0 -3.578707 -1.076974 0.007093 16 1 0 -1.849309 -1.711468 0.040572 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8293355 1.5074414 1.3592435 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3014010518 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= 140 RedAO= T EigKep= 2.54D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007894 0.000254 -0.000201 Ang= -0.91 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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) = -234.622660183 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001158881 0.000873264 -0.001661062 2 1 0.000305270 -0.000306434 0.000515389 3 1 0.000126501 -0.000343046 0.000432647 4 6 0.002334196 0.000152422 0.001346183 5 1 -0.000575127 0.000088297 -0.000365909 6 6 -0.002493274 -0.001721491 -0.001424383 7 1 0.000455864 0.000918730 0.000504581 8 1 0.000929267 -0.000057982 0.000171797 9 6 0.000682142 0.002921042 0.001783385 10 1 -0.000443194 -0.000546613 -0.000385841 11 1 -0.000234273 -0.000469536 -0.001142745 12 6 0.001355443 -0.001560574 0.001067166 13 1 -0.000585565 0.000141033 -0.000387589 14 6 -0.001153848 -0.000871327 -0.001543143 15 1 0.000277549 0.000387175 0.000334294 16 1 0.000177931 0.000395040 0.000755230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921042 RMS 0.001047845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001442076 RMS 0.000468292 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 4 5 DE= -2.02D-04 DEPred=-2.62D-04 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 4.61D-01 DXNew= 2.4000D+00 1.3818D+00 Trust test= 7.72D-01 RLast= 4.61D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00325 0.01270 0.01368 Eigenvalues --- 0.02647 0.02682 0.02683 0.02795 0.03520 Eigenvalues --- 0.03843 0.05123 0.05291 0.09292 0.09969 Eigenvalues --- 0.12602 0.13277 0.15355 0.15955 0.16000 Eigenvalues --- 0.16000 0.16020 0.16142 0.20925 0.21917 Eigenvalues --- 0.21939 0.24398 0.28260 0.28477 0.30849 Eigenvalues --- 0.35602 0.37142 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37358 0.37656 Eigenvalues --- 0.53844 0.54300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.72329342D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92477 -0.13641 0.21164 Iteration 1 RMS(Cart)= 0.03752643 RMS(Int)= 0.00069034 Iteration 2 RMS(Cart)= 0.00093205 RMS(Int)= 0.00001610 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05751 -0.00048 0.00002 -0.00158 -0.00157 2.05594 R2 2.05260 -0.00031 0.00029 -0.00130 -0.00101 2.05159 R3 2.51629 0.00088 -0.00018 0.00219 0.00201 2.51831 R4 2.06366 -0.00062 -0.00022 -0.00185 -0.00207 2.06159 R5 2.85805 0.00073 0.00190 0.00172 0.00362 2.86167 R6 2.07768 -0.00087 -0.00052 -0.00245 -0.00297 2.07471 R7 2.07793 -0.00088 -0.00090 -0.00223 -0.00312 2.07480 R8 2.89299 0.00021 0.00264 -0.00084 0.00180 2.89480 R9 2.08186 -0.00037 -0.00059 -0.00128 -0.00187 2.07998 R10 2.08436 -0.00119 -0.00074 -0.00315 -0.00389 2.08047 R11 2.83923 0.00144 0.00365 0.00303 0.00668 2.84592 R12 2.06293 -0.00064 -0.00019 -0.00191 -0.00209 2.06084 R13 2.51843 0.00075 -0.00034 0.00202 0.00167 2.52010 R14 2.05273 -0.00034 0.00028 -0.00136 -0.00108 2.05165 R15 2.05378 -0.00054 -0.00018 -0.00153 -0.00171 2.05208 A1 2.02708 0.00065 0.00294 0.00240 0.00534 2.03242 A2 2.13144 -0.00033 -0.00216 -0.00088 -0.00304 2.12840 A3 2.12467 -0.00031 -0.00077 -0.00152 -0.00230 2.12237 A4 2.06635 0.00029 0.00112 0.00043 0.00155 2.06790 A5 2.19400 -0.00109 -0.00334 -0.00335 -0.00670 2.18730 A6 2.02283 0.00079 0.00222 0.00294 0.00516 2.02799 A7 1.91806 -0.00029 -0.00105 -0.00313 -0.00417 1.91388 A8 1.91392 0.00028 -0.00283 0.00333 0.00049 1.91441 A9 1.97108 -0.00034 -0.00176 -0.00180 -0.00355 1.96753 A10 1.84159 0.00021 0.00447 0.00170 0.00617 1.84776 A11 1.90709 0.00033 -0.00066 0.00193 0.00128 1.90837 A12 1.90759 -0.00014 0.00222 -0.00179 0.00044 1.90803 A13 1.90807 -0.00003 -0.00174 -0.00147 -0.00322 1.90484 A14 1.90603 -0.00003 -0.00128 0.00229 0.00102 1.90705 A15 2.02976 -0.00029 0.00115 -0.00398 -0.00283 2.02693 A16 1.81987 0.00028 0.00525 0.00149 0.00675 1.82662 A17 1.89792 -0.00012 -0.00197 -0.00218 -0.00416 1.89376 A18 1.89054 0.00025 -0.00092 0.00446 0.00354 1.89408 A19 1.99730 0.00064 0.00075 0.00355 0.00424 2.00154 A20 2.22043 -0.00077 0.00052 -0.00476 -0.00430 2.21613 A21 2.06543 0.00013 -0.00124 0.00134 0.00005 2.06547 A22 2.11732 -0.00028 -0.00214 -0.00041 -0.00259 2.11473 A23 2.14202 -0.00037 -0.00027 -0.00226 -0.00257 2.13945 A24 2.02380 0.00065 0.00240 0.00283 0.00519 2.02899 D1 3.13830 0.00009 -0.00008 0.00344 0.00336 -3.14152 D2 0.00239 -0.00006 -0.00110 -0.00169 -0.00278 -0.00039 D3 -0.00236 0.00001 0.00127 0.00003 0.00130 -0.00106 D4 -3.13827 -0.00014 0.00025 -0.00510 -0.00485 3.14007 D5 0.99858 0.00014 0.00296 -0.00277 0.00019 0.99877 D6 -1.01825 -0.00010 -0.00020 -0.00494 -0.00515 -1.02340 D7 3.13294 0.00012 0.00017 -0.00381 -0.00363 3.12931 D8 -2.13746 0.00001 0.00197 -0.00778 -0.00582 -2.14328 D9 2.12890 -0.00023 -0.00120 -0.00995 -0.01116 2.11774 D10 -0.00310 -0.00002 -0.00083 -0.00882 -0.00964 -0.01274 D11 -0.97544 -0.00018 -0.00770 -0.01467 -0.02236 -0.99780 D12 1.00555 0.00012 -0.00309 -0.01245 -0.01553 0.99002 D13 -3.13231 0.00022 -0.00451 -0.00756 -0.01206 3.13881 D14 1.16506 -0.00055 -0.01069 -0.01852 -0.02921 1.13584 D15 -3.13714 -0.00025 -0.00607 -0.01630 -0.02238 3.12366 D16 -0.99182 -0.00015 -0.00750 -0.01141 -0.01891 -1.01073 D17 -3.11098 -0.00019 -0.00446 -0.01642 -0.02089 -3.13187 D18 -1.12999 0.00010 0.00015 -0.01420 -0.01406 -1.14405 D19 1.01533 0.00020 -0.00127 -0.00931 -0.01058 1.00475 D20 -3.10591 -0.00014 -0.06928 0.01405 -0.05522 3.12205 D21 0.04372 -0.00035 -0.06796 -0.00482 -0.07277 -0.02905 D22 1.01515 0.00021 -0.06620 0.02075 -0.04546 0.96970 D23 -2.11840 0.00000 -0.06488 0.00188 -0.06301 -2.18140 D24 -0.95253 -0.00018 -0.07088 0.01784 -0.05304 -1.00558 D25 2.19710 -0.00039 -0.06956 -0.00103 -0.07060 2.12650 D26 3.13465 0.00023 -0.00073 0.01474 0.01400 -3.13453 D27 0.00377 -0.00029 0.00039 -0.00444 -0.00406 -0.00030 D28 0.00138 0.00001 0.00064 -0.00478 -0.00413 -0.00276 D29 -3.12951 -0.00051 0.00176 -0.02397 -0.02220 3.13148 Item Value Threshold Converged? Maximum Force 0.001442 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.114966 0.001800 NO RMS Displacement 0.037514 0.001200 NO Predicted change in Energy=-6.312568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.717772 6.487455 -1.150975 2 1 0 -3.483322 6.195336 -1.866693 3 1 0 -2.335751 7.499959 -1.237804 4 6 0 -2.271030 5.650356 -0.215243 5 1 0 -1.501945 6.002641 0.473644 6 6 0 -2.744158 4.225556 -0.017033 7 1 0 -2.597132 3.655299 -0.943611 8 1 0 -3.825705 4.217846 0.171818 9 6 0 -2.023523 3.517319 1.134350 10 1 0 -0.939065 3.535565 0.946960 11 1 0 -2.156283 4.099846 2.059069 12 6 0 -2.438543 2.094497 1.401473 13 1 0 -1.897370 1.607060 2.213157 14 6 0 -3.383262 1.401488 0.764544 15 1 0 -3.610729 0.376475 1.040817 16 1 0 -3.970079 1.821807 -0.046739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087958 0.000000 3 H 1.085653 1.847826 0.000000 4 C 1.332631 2.119892 2.114438 0.000000 5 H 2.086304 3.072485 2.422033 1.090945 0.000000 6 C 2.530358 2.801364 3.518351 1.514330 2.223036 7 H 2.842298 2.844152 3.864748 2.148747 2.952636 8 H 2.851038 2.860633 3.870305 2.149166 2.945582 9 C 3.811351 4.278907 4.646075 2.536239 2.624005 10 H 4.034697 4.632955 4.737124 2.756300 2.574359 11 H 4.039842 4.643675 4.739445 2.754949 2.561710 12 C 5.088323 5.346901 6.016258 3.909727 4.124521 13 H 5.984037 6.341348 6.843067 4.731278 4.743775 14 C 5.475322 5.469406 6.503693 4.499992 4.979417 15 H 6.553274 6.506073 7.586943 5.584470 6.035098 16 H 4.955389 4.762029 6.027526 4.192011 4.882813 6 7 8 9 10 6 C 0.000000 7 H 1.097887 0.000000 8 H 1.097938 1.752151 0.000000 9 C 1.531860 2.160090 2.159876 0.000000 10 H 2.159567 2.517495 3.065786 1.100680 0.000000 11 H 2.161388 3.067255 2.522421 1.100939 1.742647 12 C 2.578171 2.821466 2.818666 1.505994 2.128777 13 H 3.542219 3.827550 3.834286 2.197460 2.498146 14 C 2.999112 2.935211 2.911864 2.542123 3.249871 15 H 4.084778 3.964344 3.944300 3.520351 4.138411 16 H 2.698476 2.459890 2.410315 2.838805 3.620974 11 12 13 14 15 11 H 0.000000 12 C 2.129208 0.000000 13 H 2.510929 1.090548 0.000000 14 C 3.234565 1.333580 2.085333 0.000000 15 H 4.125014 2.110852 2.413363 1.085688 0.000000 16 H 3.593570 2.125390 3.073983 1.085911 1.844152 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 2.946476 -0.422333 0.004811 2 1 0 2.918489 -1.509639 0.030009 3 1 0 3.930608 0.035860 -0.008838 4 6 0 1.834220 0.311544 -0.009890 5 1 0 1.928175 1.398140 -0.035273 6 6 0 0.422899 -0.237219 0.005193 7 1 0 0.283175 -0.872737 0.889472 8 1 0 0.271610 -0.892688 -0.862528 9 6 0 -0.640871 0.865031 -0.000632 10 1 0 -0.480357 1.526051 0.864692 11 1 0 -0.488287 1.512499 -0.877884 12 6 0 -2.074375 0.403539 0.009843 13 1 0 -2.811376 1.207218 0.024792 14 6 0 -2.511615 -0.856207 -0.007376 15 1 0 -3.573457 -1.082480 -0.004071 16 1 0 -1.838987 -1.708360 -0.032059 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7868112 1.5094026 1.3602737 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2916853264 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= 140 RedAO= T EigKep= 2.55D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003332 -0.000142 -0.000114 Ang= 0.38 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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) = -234.622721613 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063770 -0.000046062 -0.000010956 2 1 0.000011773 -0.000081802 0.000021940 3 1 0.000071004 0.000014121 0.000019246 4 6 0.000034738 0.000197355 0.000028016 5 1 -0.000059442 0.000000352 0.000006611 6 6 -0.000239237 -0.000179412 -0.000013518 7 1 0.000025420 -0.000064207 0.000084051 8 1 0.000022616 0.000197386 0.000086399 9 6 0.000333881 -0.000194777 -0.000268498 10 1 0.000043091 -0.000070708 -0.000018736 11 1 -0.000133957 -0.000075375 -0.000035736 12 6 -0.000441418 0.000298698 0.000378435 13 1 0.000218213 -0.000042917 -0.000161360 14 6 -0.000216951 0.000135154 0.000082480 15 1 0.000107215 -0.000055684 -0.000010622 16 1 0.000286824 -0.000032122 -0.000187752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441418 RMS 0.000156386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000391246 RMS 0.000099731 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 4 5 6 DE= -6.14D-05 DEPred=-6.31D-05 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 2.4000D+00 4.9350D-01 Trust test= 9.73D-01 RLast= 1.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00240 0.00335 0.01261 0.01402 Eigenvalues --- 0.02681 0.02682 0.02737 0.02960 0.03628 Eigenvalues --- 0.03874 0.04720 0.05296 0.09252 0.09932 Eigenvalues --- 0.12738 0.13232 0.14287 0.15955 0.16000 Eigenvalues --- 0.16001 0.16023 0.16180 0.20063 0.21914 Eigenvalues --- 0.21982 0.24144 0.28229 0.28402 0.31122 Eigenvalues --- 0.35247 0.37150 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37234 0.37365 0.37737 Eigenvalues --- 0.53862 0.54523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.38584499D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79177 0.31338 -0.17230 0.06715 Iteration 1 RMS(Cart)= 0.01093346 RMS(Int)= 0.00004381 Iteration 2 RMS(Cart)= 0.00006410 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05594 0.00000 0.00010 -0.00029 -0.00019 2.05575 R2 2.05159 0.00004 0.00011 -0.00014 -0.00003 2.05156 R3 2.51831 -0.00010 -0.00035 0.00043 0.00008 2.51839 R4 2.06159 -0.00004 0.00014 -0.00046 -0.00033 2.06126 R5 2.86167 0.00007 -0.00025 0.00081 0.00056 2.86223 R6 2.07471 -0.00003 0.00028 -0.00070 -0.00041 2.07429 R7 2.07480 -0.00001 0.00019 -0.00055 -0.00037 2.07444 R8 2.89480 -0.00006 0.00019 -0.00026 -0.00007 2.89473 R9 2.07998 0.00004 0.00033 -0.00029 0.00004 2.08002 R10 2.08047 -0.00005 0.00024 -0.00086 -0.00062 2.07985 R11 2.84592 -0.00026 -0.00016 0.00026 0.00010 2.84602 R12 2.06084 0.00001 0.00013 -0.00037 -0.00024 2.06059 R13 2.52010 -0.00009 -0.00018 0.00024 0.00006 2.52016 R14 2.05165 0.00003 0.00009 -0.00015 -0.00007 2.05159 R15 2.05208 -0.00003 -0.00009 -0.00020 -0.00029 2.05178 A1 2.03242 0.00010 -0.00012 0.00121 0.00109 2.03351 A2 2.12840 -0.00007 0.00013 -0.00080 -0.00067 2.12772 A3 2.12237 -0.00002 0.00000 -0.00042 -0.00042 2.12195 A4 2.06790 0.00007 -0.00026 0.00061 0.00036 2.06825 A5 2.18730 -0.00013 0.00034 -0.00154 -0.00120 2.18610 A6 2.02799 0.00006 -0.00008 0.00093 0.00084 2.02883 A7 1.91388 0.00006 0.00013 -0.00050 -0.00037 1.91352 A8 1.91441 -0.00013 -0.00038 -0.00022 -0.00060 1.91381 A9 1.96753 0.00007 0.00023 -0.00050 -0.00027 1.96726 A10 1.84776 0.00007 0.00003 0.00149 0.00152 1.84928 A11 1.90837 -0.00013 0.00006 -0.00038 -0.00031 1.90806 A12 1.90803 0.00006 -0.00009 0.00023 0.00014 1.90818 A13 1.90484 0.00014 0.00002 0.00079 0.00082 1.90567 A14 1.90705 -0.00008 0.00022 -0.00095 -0.00074 1.90632 A15 2.02693 -0.00006 0.00157 -0.00205 -0.00048 2.02645 A16 1.82662 0.00005 -0.00037 0.00186 0.00149 1.82810 A17 1.89376 -0.00005 0.00004 -0.00072 -0.00068 1.89308 A18 1.89408 0.00001 -0.00169 0.00149 -0.00020 1.89388 A19 2.00154 0.00000 -0.00046 0.00082 0.00035 2.00189 A20 2.21613 -0.00013 0.00080 -0.00162 -0.00083 2.21530 A21 2.06547 0.00012 -0.00030 0.00082 0.00052 2.06599 A22 2.11473 -0.00002 -0.00005 -0.00035 -0.00039 2.11433 A23 2.13945 -0.00009 0.00025 -0.00101 -0.00076 2.13869 A24 2.02899 0.00011 -0.00021 0.00137 0.00117 2.03016 D1 -3.14152 -0.00002 -0.00089 0.00068 -0.00021 3.14146 D2 -0.00039 -0.00001 -0.00013 -0.00065 -0.00077 -0.00116 D3 -0.00106 0.00003 0.00045 0.00034 0.00080 -0.00027 D4 3.14007 0.00003 0.00122 -0.00099 0.00023 3.14030 D5 0.99877 0.00000 0.00034 -0.01099 -0.01065 0.98812 D6 -1.02340 -0.00004 0.00045 -0.01237 -0.01193 -1.03533 D7 3.12931 -0.00007 0.00068 -0.01218 -0.01150 3.11781 D8 -2.14328 0.00001 0.00109 -0.01229 -0.01120 -2.15448 D9 2.11774 -0.00003 0.00120 -0.01368 -0.01248 2.10526 D10 -0.01274 -0.00006 0.00143 -0.01348 -0.01205 -0.02479 D11 -0.99780 -0.00003 -0.00138 0.00636 0.00499 -0.99281 D12 0.99002 0.00005 -0.00168 0.00849 0.00680 0.99682 D13 3.13881 -0.00004 -0.00261 0.00819 0.00559 -3.13879 D14 1.13584 0.00000 -0.00099 0.00511 0.00412 1.13996 D15 3.12366 0.00009 -0.00130 0.00723 0.00593 3.12959 D16 -1.01073 -0.00001 -0.00223 0.00694 0.00471 -1.00602 D17 -3.13187 0.00005 -0.00097 0.00681 0.00584 -3.12603 D18 -1.14405 0.00013 -0.00128 0.00893 0.00765 -1.13640 D19 1.00475 0.00004 -0.00220 0.00864 0.00643 1.01118 D20 3.12205 0.00006 0.01086 -0.00041 0.01045 3.13251 D21 -0.02905 0.00027 0.01880 0.00164 0.02045 -0.00860 D22 0.96970 -0.00005 0.00965 0.00061 0.01026 0.97996 D23 -2.18140 0.00016 0.01759 0.00266 0.02025 -2.16115 D24 -1.00558 -0.00009 0.01092 -0.00196 0.00896 -0.99662 D25 2.12650 0.00012 0.01886 0.00009 0.01896 2.14546 D26 -3.13453 -0.00019 -0.00775 0.00070 -0.00704 -3.14157 D27 -0.00030 0.00018 -0.00246 0.00274 0.00029 -0.00001 D28 -0.00276 0.00002 0.00046 0.00281 0.00327 0.00052 D29 3.13148 0.00039 0.00575 0.00486 0.01061 -3.14110 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.039174 0.001800 NO RMS Displacement 0.010937 0.001200 NO Predicted change in Energy=-1.270824D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.714550 6.484497 -1.154631 2 1 0 -3.480765 6.190747 -1.868817 3 1 0 -2.327567 7.494596 -1.247109 4 6 0 -2.271667 5.650876 -0.213910 5 1 0 -1.501611 6.003525 0.473432 6 6 0 -2.752438 4.229299 -0.008784 7 1 0 -2.617862 3.657013 -0.935743 8 1 0 -3.831753 4.229858 0.191516 9 6 0 -2.024606 3.518119 1.136190 10 1 0 -0.941476 3.532983 0.940865 11 1 0 -2.150237 4.099695 2.062111 12 6 0 -2.441455 2.095999 1.404498 13 1 0 -1.902800 1.609050 2.217974 14 6 0 -3.378253 1.400253 0.758849 15 1 0 -3.603828 0.374081 1.032215 16 1 0 -3.954800 1.817913 -0.060920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087858 0.000000 3 H 1.085637 1.848352 0.000000 4 C 1.332676 2.119457 2.114221 0.000000 5 H 2.086419 3.072171 2.421933 1.090773 0.000000 6 C 2.529885 2.799547 3.517972 1.514628 2.223730 7 H 2.837591 2.834614 3.861122 2.148577 2.955995 8 H 2.853709 2.865877 3.871787 2.148844 2.941927 9 C 3.810942 4.277079 4.645887 2.536230 2.624883 10 H 4.030674 4.626663 4.733166 2.754702 2.576009 11 H 4.043904 4.647042 4.744232 2.757023 2.563041 12 C 5.087498 5.344316 6.015716 3.909632 4.125403 13 H 5.983593 6.339068 6.843017 4.731435 4.745080 14 C 5.472791 5.464794 6.501448 4.498732 4.979293 15 H 6.550595 6.501134 7.584583 5.583193 6.035080 16 H 4.950902 4.755510 6.023260 4.189027 4.880882 6 7 8 9 10 6 C 0.000000 7 H 1.097668 0.000000 8 H 1.097744 1.752826 0.000000 9 C 1.531823 2.159665 2.159806 0.000000 10 H 2.160156 2.519387 3.066082 1.100701 0.000000 11 H 2.160567 3.066230 2.518643 1.100610 1.743404 12 C 2.577799 2.818619 2.820923 1.506047 2.128336 13 H 3.542039 3.827715 3.833540 2.197644 2.501334 14 C 2.997400 2.922807 2.921334 2.541674 3.243385 15 H 4.083044 3.952548 3.952941 3.519905 4.132205 16 H 2.695027 2.436187 2.428238 2.837150 3.609038 11 12 13 14 15 11 H 0.000000 12 C 2.128864 0.000000 13 H 2.507754 1.090418 0.000000 14 C 3.239368 1.333610 2.085571 0.000000 15 H 4.129626 2.110618 2.413435 1.085653 0.000000 16 H 3.601421 2.124851 3.073709 1.085756 1.844662 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 2.945508 -0.422908 0.009419 2 1 0 2.915486 -1.510177 0.028937 3 1 0 3.929978 0.034709 0.005672 4 6 0 1.834106 0.312258 -0.009122 5 1 0 1.928963 1.398731 -0.028188 6 6 0 0.422528 -0.236871 -0.007298 7 1 0 0.280347 -0.885922 0.866425 8 1 0 0.274440 -0.877452 -0.886370 9 6 0 -0.641018 0.865523 0.001739 10 1 0 -0.480596 1.515786 0.875219 11 1 0 -0.489367 1.522513 -0.868150 12 6 0 -2.074425 0.403477 0.007871 13 1 0 -2.811942 1.206498 0.023259 14 6 0 -2.510031 -0.856938 -0.002916 15 1 0 -3.571623 -1.084165 0.002907 16 1 0 -1.835687 -1.707763 -0.017873 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7776195 1.5103376 1.3609192 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3141542263 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= 140 RedAO= T EigKep= 2.54D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001382 0.000023 -0.000050 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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) = -234.622735073 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134916 -0.000104027 0.000102596 2 1 -0.000019077 -0.000017227 -0.000053060 3 1 -0.000011795 0.000048989 -0.000019292 4 6 -0.000176690 0.000067093 -0.000154191 5 1 -0.000012883 0.000006197 0.000100646 6 6 0.000205693 0.000061005 0.000053395 7 1 -0.000069333 -0.000027812 -0.000055682 8 1 -0.000093252 0.000022667 0.000091487 9 6 0.000015673 -0.000315904 -0.000157374 10 1 0.000034676 0.000016611 0.000020340 11 1 -0.000003813 0.000048587 0.000103516 12 6 -0.000103665 0.000150122 -0.000175004 13 1 0.000029940 0.000022224 0.000105165 14 6 0.000120308 0.000047955 0.000083951 15 1 -0.000023638 -0.000041494 -0.000001389 16 1 -0.000027061 0.000015014 -0.000045103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315904 RMS 0.000095324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187484 RMS 0.000048789 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.35D-05 DEPred=-1.27D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.29D-02 DXNew= 2.4000D+00 1.5867D-01 Trust test= 1.06D+00 RLast= 5.29D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00230 0.00362 0.01264 0.01606 Eigenvalues --- 0.02675 0.02682 0.02738 0.03377 0.03598 Eigenvalues --- 0.03900 0.04987 0.05302 0.09248 0.09929 Eigenvalues --- 0.12732 0.13275 0.14956 0.15975 0.16000 Eigenvalues --- 0.16002 0.16033 0.16164 0.20612 0.21884 Eigenvalues --- 0.22009 0.24293 0.28220 0.28470 0.30993 Eigenvalues --- 0.36139 0.37149 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37240 0.37374 0.37813 Eigenvalues --- 0.53895 0.54594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.99530167D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.76530 0.13884 0.19985 -0.14421 0.04021 Iteration 1 RMS(Cart)= 0.01180444 RMS(Int)= 0.00005938 Iteration 2 RMS(Cart)= 0.00008639 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05575 0.00005 -0.00001 -0.00012 -0.00014 2.05562 R2 2.05156 0.00004 -0.00002 0.00000 -0.00002 2.05154 R3 2.51839 -0.00010 -0.00013 0.00019 0.00006 2.51846 R4 2.06126 0.00006 0.00003 -0.00026 -0.00024 2.06103 R5 2.86223 -0.00002 -0.00021 0.00068 0.00047 2.86271 R6 2.07429 0.00005 0.00013 -0.00048 -0.00035 2.07394 R7 2.07444 0.00011 0.00005 -0.00027 -0.00021 2.07422 R8 2.89473 0.00000 0.00009 -0.00009 0.00000 2.89473 R9 2.08002 0.00003 0.00018 -0.00014 0.00003 2.08006 R10 2.07985 0.00011 0.00007 -0.00052 -0.00045 2.07940 R11 2.84602 -0.00019 0.00010 -0.00002 0.00008 2.84610 R12 2.06059 0.00008 -0.00001 -0.00014 -0.00015 2.06044 R13 2.52016 -0.00008 0.00001 0.00007 0.00008 2.52024 R14 2.05159 0.00004 -0.00004 -0.00002 -0.00005 2.05154 R15 2.05178 0.00005 -0.00016 -0.00007 -0.00023 2.05155 A1 2.03351 -0.00002 -0.00016 0.00102 0.00086 2.03437 A2 2.12772 -0.00001 0.00020 -0.00080 -0.00060 2.12713 A3 2.12195 0.00004 -0.00005 -0.00022 -0.00027 2.12168 A4 2.06825 0.00002 -0.00029 0.00066 0.00037 2.06862 A5 2.18610 0.00004 0.00029 -0.00127 -0.00098 2.18512 A6 2.02883 -0.00006 -0.00001 0.00061 0.00061 2.02944 A7 1.91352 0.00000 -0.00008 -0.00034 -0.00042 1.91310 A8 1.91381 -0.00004 0.00012 -0.00056 -0.00044 1.91336 A9 1.96726 0.00008 0.00011 -0.00019 -0.00008 1.96718 A10 1.84928 0.00001 -0.00020 0.00140 0.00120 1.85048 A11 1.90806 -0.00002 0.00032 -0.00013 0.00019 1.90825 A12 1.90818 -0.00003 -0.00030 -0.00007 -0.00037 1.90781 A13 1.90567 0.00003 -0.00030 0.00088 0.00058 1.90625 A14 1.90632 -0.00001 0.00060 -0.00106 -0.00046 1.90585 A15 2.02645 -0.00001 0.00117 -0.00146 -0.00029 2.02616 A16 1.82810 -0.00001 -0.00058 0.00163 0.00105 1.82915 A17 1.89308 0.00001 0.00000 -0.00047 -0.00047 1.89261 A18 1.89388 -0.00002 -0.00107 0.00082 -0.00026 1.89363 A19 2.00189 -0.00007 -0.00018 0.00035 0.00016 2.00205 A20 2.21530 0.00004 0.00047 -0.00106 -0.00060 2.21470 A21 2.06599 0.00003 -0.00027 0.00071 0.00043 2.06643 A22 2.11433 0.00002 0.00001 -0.00029 -0.00027 2.11406 A23 2.13869 -0.00001 0.00019 -0.00086 -0.00067 2.13802 A24 2.03016 -0.00002 -0.00021 0.00115 0.00094 2.03111 D1 3.14146 -0.00002 -0.00044 0.00014 -0.00030 3.14115 D2 -0.00116 -0.00002 -0.00009 -0.00137 -0.00146 -0.00262 D3 -0.00027 -0.00001 0.00022 0.00009 0.00032 0.00005 D4 3.14030 -0.00001 0.00058 -0.00142 -0.00084 3.13946 D5 0.98812 -0.00007 0.00253 -0.02750 -0.02497 0.96314 D6 -1.03533 -0.00006 0.00274 -0.02867 -0.02593 -1.06126 D7 3.11781 -0.00005 0.00296 -0.02804 -0.02509 3.09273 D8 -2.15448 -0.00007 0.00287 -0.02898 -0.02611 -2.18059 D9 2.10526 -0.00006 0.00309 -0.03015 -0.02706 2.07820 D10 -0.02479 -0.00004 0.00331 -0.02953 -0.02622 -0.05101 D11 -0.99281 -0.00001 -0.00378 0.00165 -0.00213 -0.99494 D12 0.99682 -0.00001 -0.00431 0.00349 -0.00082 0.99600 D13 -3.13879 -0.00005 -0.00440 0.00264 -0.00175 -3.14054 D14 1.13996 0.00003 -0.00357 0.00100 -0.00258 1.13738 D15 3.12959 0.00003 -0.00410 0.00283 -0.00127 3.12832 D16 -1.00602 -0.00001 -0.00419 0.00198 -0.00221 -1.00822 D17 -3.12603 0.00001 -0.00379 0.00255 -0.00124 -3.12727 D18 -1.13640 0.00001 -0.00432 0.00439 0.00007 -1.13633 D19 1.01118 -0.00002 -0.00441 0.00354 -0.00087 1.01031 D20 3.13251 0.00006 0.00924 0.00246 0.01170 -3.13898 D21 -0.00860 0.00005 0.01238 0.00228 0.01466 0.00606 D22 0.97996 0.00001 0.00879 0.00273 0.01152 0.99148 D23 -2.16115 -0.00001 0.01193 0.00255 0.01448 -2.14667 D24 -0.99662 0.00003 0.01002 0.00065 0.01067 -0.98595 D25 2.14546 0.00001 0.01315 0.00047 0.01362 2.15908 D26 -3.14157 0.00001 -0.00405 0.00170 -0.00235 3.13926 D27 -0.00001 0.00001 -0.00275 0.00233 -0.00041 -0.00042 D28 0.00052 -0.00001 -0.00080 0.00151 0.00071 0.00123 D29 -3.14110 0.00000 0.00050 0.00215 0.00264 -3.13846 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.033904 0.001800 NO RMS Displacement 0.011804 0.001200 NO Predicted change in Energy=-7.432199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.709196 6.480923 -1.159807 2 1 0 -3.464011 6.180271 -1.883093 3 1 0 -2.323339 7.491426 -1.252447 4 6 0 -2.277590 5.653916 -0.208024 5 1 0 -1.518584 6.012265 0.488402 6 6 0 -2.759353 4.232547 -0.001933 7 1 0 -2.634531 3.662826 -0.931615 8 1 0 -3.836432 4.235308 0.209458 9 6 0 -2.022010 3.517052 1.134235 10 1 0 -0.940832 3.528057 0.928043 11 1 0 -2.137172 4.097186 2.062139 12 6 0 -2.441025 2.095831 1.404172 13 1 0 -1.903787 1.609142 2.218635 14 6 0 -3.376289 1.400072 0.756231 15 1 0 -3.602437 0.373993 1.029362 16 1 0 -3.949080 1.817692 -0.066023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087787 0.000000 3 H 1.085626 1.848776 0.000000 4 C 1.332710 2.119080 2.114086 0.000000 5 H 2.086573 3.071953 2.422004 1.090648 0.000000 6 C 2.529502 2.798023 3.517696 1.514878 2.224259 7 H 2.828306 2.816181 3.854601 2.148355 2.963384 8 H 2.861527 2.881032 3.876715 2.148657 2.933906 9 C 3.810431 4.275087 4.645719 2.536369 2.626142 10 H 4.025624 4.615534 4.730133 2.756237 2.588121 11 H 4.048500 4.654525 4.747842 2.756223 2.554765 12 C 5.086741 5.341840 6.015307 3.909712 4.126498 13 H 5.983043 6.336694 6.842931 4.731659 4.746533 14 C 5.470947 5.461137 6.499852 4.498012 4.979469 15 H 6.548659 6.497263 7.582915 5.582466 6.035328 16 H 4.947666 4.750698 6.020124 4.186963 4.879461 6 7 8 9 10 6 C 0.000000 7 H 1.097484 0.000000 8 H 1.097631 1.753381 0.000000 9 C 1.531825 2.159669 2.159452 0.000000 10 H 2.160597 2.518950 3.066116 1.100719 0.000000 11 H 2.160052 3.065713 2.517735 1.100374 1.743936 12 C 2.577600 2.819365 2.819904 1.506090 2.128039 13 H 3.541916 3.830885 3.829968 2.197731 2.505025 14 C 2.996387 2.918747 2.923910 2.541370 3.238718 15 H 4.082010 3.949519 3.954333 3.519598 4.128260 16 H 2.692784 2.425244 2.435866 2.835850 3.600427 11 12 13 14 15 11 H 0.000000 12 C 2.128536 0.000000 13 H 2.503861 1.090340 0.000000 14 C 3.242719 1.333652 2.085809 0.000000 15 H 4.132287 2.110471 2.413581 1.085626 0.000000 16 H 3.606685 2.124398 3.073497 1.085632 1.845074 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 2.944674 -0.423326 0.017098 2 1 0 2.912747 -1.510171 0.049172 3 1 0 3.929493 0.033517 0.014125 4 6 0 1.834143 0.312690 -0.016339 5 1 0 1.929835 1.398690 -0.047304 6 6 0 0.422322 -0.236505 -0.017826 7 1 0 0.282864 -0.896468 0.847893 8 1 0 0.272073 -0.864868 -0.905170 9 6 0 -0.641067 0.865771 0.008229 10 1 0 -0.480069 1.503785 0.890612 11 1 0 -0.490772 1.533953 -0.853029 12 6 0 -2.074429 0.403408 0.009853 13 1 0 -2.812222 1.206055 0.025991 14 6 0 -2.508991 -0.857398 -0.002463 15 1 0 -3.570433 -1.085216 0.002212 16 1 0 -1.833421 -1.707119 -0.015815 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7696497 1.5109547 1.3614261 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3280127583 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= 140 RedAO= T EigKep= 2.54D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001323 -0.000029 -0.000022 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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) = -234.622748001 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315141 -0.000167099 0.000165329 2 1 -0.000024687 0.000030220 -0.000122161 3 1 -0.000082182 0.000077917 -0.000042174 4 6 -0.000326398 -0.000073669 -0.000293835 5 1 -0.000019664 0.000031250 0.000201898 6 6 0.000569581 0.000240161 0.000073588 7 1 -0.000209506 -0.000005631 -0.000131886 8 1 -0.000192833 -0.000062721 0.000141138 9 6 -0.000110394 -0.000428822 -0.000162395 10 1 0.000035666 0.000108292 0.000064845 11 1 0.000061319 0.000123951 0.000200569 12 6 -0.000066417 0.000120512 -0.000390073 13 1 0.000014164 0.000004613 0.000165879 14 6 0.000293450 0.000051867 0.000200791 15 1 -0.000090352 -0.000045379 -0.000026808 16 1 -0.000166889 -0.000005459 -0.000044704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569581 RMS 0.000182785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000227929 RMS 0.000088499 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.29D-05 DEPred=-7.43D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 7.12D-02 DXNew= 2.4000D+00 2.1361D-01 Trust test= 1.74D+00 RLast= 7.12D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00257 0.00151 0.00326 0.01258 0.01482 Eigenvalues --- 0.02640 0.02676 0.02719 0.03055 0.03577 Eigenvalues --- 0.03849 0.04380 0.05292 0.09240 0.09910 Eigenvalues --- 0.12645 0.12790 0.14015 0.15950 0.15966 Eigenvalues --- 0.16000 0.16003 0.16112 0.19832 0.21804 Eigenvalues --- 0.21941 0.24018 0.28187 0.28381 0.30746 Eigenvalues --- 0.35017 0.37128 0.37199 0.37224 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37341 0.37688 Eigenvalues --- 0.53781 0.54393 Use linear search instead of GDIIS. RFO step: Lambda=-2.60432784D-03 EMin=-2.57043664D-03 I= 1 Eig= -2.57D-03 Dot1= 1.78D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.78D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.91D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09528685 RMS(Int)= 0.01432541 Iteration 2 RMS(Cart)= 0.02129425 RMS(Int)= 0.00024865 Iteration 3 RMS(Cart)= 0.00032989 RMS(Int)= 0.00000615 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05562 0.00009 0.00000 -0.00015 -0.00015 2.05547 R2 2.05154 0.00005 0.00000 -0.00034 -0.00034 2.05119 R3 2.51846 -0.00011 0.00000 0.00059 0.00059 2.51905 R4 2.06103 0.00013 0.00000 0.00006 0.00006 2.06108 R5 2.86271 -0.00013 0.00000 -0.00074 -0.00074 2.86197 R6 2.07394 0.00009 0.00000 -0.00180 -0.00180 2.07215 R7 2.07422 0.00022 0.00000 0.00148 0.00148 2.07570 R8 2.89473 0.00002 0.00000 0.00091 0.00091 2.89564 R9 2.08006 0.00002 0.00000 -0.00089 -0.00089 2.07917 R10 2.07940 0.00023 0.00000 0.00014 0.00014 2.07954 R11 2.84610 -0.00013 0.00000 0.00190 0.00190 2.84800 R12 2.06044 0.00013 0.00000 0.00003 0.00003 2.06048 R13 2.52024 -0.00009 0.00000 0.00060 0.00060 2.52084 R14 2.05154 0.00005 0.00000 -0.00033 -0.00033 2.05120 R15 2.05155 0.00012 0.00000 0.00010 0.00010 2.05164 A1 2.03437 -0.00012 0.00000 -0.00029 -0.00029 2.03408 A2 2.12713 0.00004 0.00000 -0.00047 -0.00047 2.12666 A3 2.12168 0.00008 0.00000 0.00076 0.00076 2.12244 A4 2.06862 -0.00002 0.00000 0.00123 0.00121 2.06983 A5 2.18512 0.00017 0.00000 -0.00043 -0.00045 2.18467 A6 2.02944 -0.00015 0.00000 -0.00082 -0.00085 2.02859 A7 1.91310 -0.00002 0.00000 -0.00064 -0.00065 1.91245 A8 1.91336 0.00001 0.00000 0.00022 0.00021 1.91358 A9 1.96718 0.00006 0.00000 -0.00004 -0.00004 1.96713 A10 1.85048 -0.00004 0.00000 -0.00047 -0.00046 1.85002 A11 1.90825 0.00005 0.00000 0.00588 0.00588 1.91413 A12 1.90781 -0.00006 0.00000 -0.00497 -0.00497 1.90283 A13 1.90625 -0.00004 0.00000 -0.00143 -0.00143 1.90482 A14 1.90585 0.00003 0.00000 0.00091 0.00091 1.90677 A15 2.02616 0.00003 0.00000 -0.00079 -0.00079 2.02537 A16 1.82915 -0.00006 0.00000 -0.00104 -0.00104 1.82812 A17 1.89261 0.00006 0.00000 0.00244 0.00244 1.89505 A18 1.89363 -0.00003 0.00000 -0.00013 -0.00013 1.89350 A19 2.00205 -0.00012 0.00000 0.00005 0.00004 2.00209 A20 2.21470 0.00017 0.00000 0.00041 0.00039 2.21510 A21 2.06643 -0.00005 0.00000 -0.00049 -0.00051 2.06592 A22 2.11406 0.00005 0.00000 0.00025 0.00025 2.11431 A23 2.13802 0.00007 0.00000 0.00009 0.00008 2.13810 A24 2.03111 -0.00012 0.00000 -0.00034 -0.00034 2.03076 D1 3.14115 -0.00004 0.00000 -0.00787 -0.00787 3.13328 D2 -0.00262 -0.00004 0.00000 -0.02071 -0.02071 -0.02334 D3 0.00005 -0.00005 0.00000 -0.00999 -0.00999 -0.00994 D4 3.13946 -0.00005 0.00000 -0.02283 -0.02283 3.11663 D5 0.96314 -0.00016 0.00000 -0.24021 -0.24021 0.72294 D6 -1.06126 -0.00011 0.00000 -0.23940 -0.23940 -1.30066 D7 3.09273 -0.00008 0.00000 -0.23316 -0.23316 2.85956 D8 -2.18059 -0.00017 0.00000 -0.25278 -0.25278 -2.43336 D9 2.07820 -0.00011 0.00000 -0.25198 -0.25197 1.82622 D10 -0.05101 -0.00008 0.00000 -0.24574 -0.24573 -0.29674 D11 -0.99494 0.00003 0.00000 0.00206 0.00206 -0.99287 D12 0.99600 -0.00004 0.00000 0.00056 0.00056 0.99656 D13 -3.14054 -0.00004 0.00000 0.00054 0.00054 -3.13999 D14 1.13738 0.00007 0.00000 0.00542 0.00543 1.14281 D15 3.12832 0.00000 0.00000 0.00391 0.00392 3.13224 D16 -1.00822 0.00001 0.00000 0.00390 0.00391 -1.00432 D17 -3.12727 0.00002 0.00000 0.00537 0.00536 -3.12191 D18 -1.13633 -0.00006 0.00000 0.00386 0.00385 -1.13248 D19 1.01031 -0.00005 0.00000 0.00384 0.00384 1.01415 D20 -3.13898 0.00001 0.00000 -0.01981 -0.01981 3.12440 D21 0.00606 -0.00006 0.00000 -0.00951 -0.00951 -0.00346 D22 0.99148 0.00000 0.00000 -0.01931 -0.01931 0.97217 D23 -2.14667 -0.00007 0.00000 -0.00902 -0.00902 -2.15569 D24 -0.98595 0.00005 0.00000 -0.01927 -0.01927 -1.00522 D25 2.15908 -0.00002 0.00000 -0.00898 -0.00898 2.15011 D26 3.13926 0.00006 0.00000 -0.00831 -0.00831 3.13096 D27 -0.00042 -0.00004 0.00000 -0.00365 -0.00365 -0.00407 D28 0.00123 -0.00001 0.00000 0.00232 0.00232 0.00355 D29 -3.13846 -0.00011 0.00000 0.00698 0.00698 -3.13148 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.420346 0.001800 NO RMS Displacement 0.114632 0.001200 NO Predicted change in Energy=-6.407759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.638602 6.448214 -1.206156 2 1 0 -3.241573 6.080721 -2.033488 3 1 0 -2.290343 7.473774 -1.277780 4 6 0 -2.342662 5.681609 -0.156544 5 1 0 -1.727302 6.101921 0.639854 6 6 0 -2.809911 4.254596 0.040918 7 1 0 -2.744420 3.711723 -0.909546 8 1 0 -3.872259 4.249248 0.320031 9 6 0 -2.007523 3.512708 1.115042 10 1 0 -0.940506 3.534460 0.847563 11 1 0 -2.070002 4.068191 2.062942 12 6 0 -2.409185 2.082952 1.371568 13 1 0 -1.813416 1.570755 2.127604 14 6 0 -3.385635 1.404239 0.767112 15 1 0 -3.588955 0.368391 1.019861 16 1 0 -4.013376 1.845004 -0.001247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087706 0.000000 3 H 1.085444 1.848386 0.000000 4 C 1.333022 2.119021 2.114655 0.000000 5 H 2.087616 3.072495 2.424112 1.090679 0.000000 6 C 2.529130 2.797181 3.517389 1.514489 2.223370 7 H 2.754552 2.668812 3.807205 2.146828 3.024602 8 H 2.947305 3.048132 3.931034 2.149058 2.852284 9 C 3.795183 4.246270 4.636338 2.536411 2.647330 10 H 3.948576 4.480939 4.675184 2.754001 2.693334 11 H 4.083480 4.712069 4.775664 2.757458 2.505729 12 C 5.074722 5.316900 6.007839 3.910228 4.141555 13 H 5.965274 6.300327 6.831526 4.732500 4.769936 14 C 5.467497 5.452852 6.497731 4.498536 4.983420 15 H 6.543896 6.486473 7.579711 5.582783 6.040160 16 H 4.952913 4.760985 6.023407 4.187474 4.874268 6 7 8 9 10 6 C 0.000000 7 H 1.096532 0.000000 8 H 1.098415 1.752945 0.000000 9 C 1.532308 2.163696 2.156797 0.000000 10 H 2.159617 2.524472 3.063394 1.100247 0.000000 11 H 2.161202 3.068810 2.513692 1.100446 1.742921 12 C 2.578226 2.822899 2.817650 1.507096 2.130369 13 H 3.542636 3.830770 3.831512 2.198668 2.501322 14 C 2.997224 2.923495 2.920746 2.542810 3.243912 15 H 4.082626 3.951421 3.953616 3.520897 4.131339 16 H 2.693741 2.433084 2.429717 2.837390 3.607945 11 12 13 14 15 11 H 0.000000 12 C 2.129370 0.000000 13 H 2.511415 1.090357 0.000000 14 C 3.241405 1.333969 2.085794 0.000000 15 H 4.133250 2.110753 2.413568 1.085451 0.000000 16 H 3.602796 2.124775 3.073604 1.085683 1.844771 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 2.937045 -0.418751 0.099936 2 1 0 2.893371 -1.484323 0.313837 3 1 0 3.925712 0.027169 0.056549 4 6 0 1.835184 0.304142 -0.100754 5 1 0 1.940333 1.370605 -0.303686 6 6 0 0.421448 -0.238909 -0.089603 7 1 0 0.310482 -0.957771 0.730949 8 1 0 0.235358 -0.803032 -1.013536 9 6 0 -0.634584 0.863332 0.043916 10 1 0 -0.437861 1.442473 0.958485 11 1 0 -0.510870 1.585660 -0.777009 12 6 0 -2.070214 0.405232 0.065163 13 1 0 -2.802363 1.205328 0.177776 14 6 0 -2.511997 -0.850346 -0.023302 15 1 0 -3.573184 -1.075824 0.011973 16 1 0 -1.842278 -1.698482 -0.127464 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7210148 1.5113508 1.3660086 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3355228835 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= 140 RedAO= T EigKep= 2.58D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006268 -0.000555 0.000871 Ang= -0.73 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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) = -234.623310009 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000818710 -0.000669785 0.000144000 2 1 -0.000075960 -0.000007626 -0.000064410 3 1 0.000196824 0.000141663 -0.000121543 4 6 -0.001084596 -0.000520172 -0.000416721 5 1 -0.000735774 0.000270165 0.000660321 6 6 0.000960018 0.000843294 0.000019271 7 1 -0.000477047 -0.000070035 -0.000290067 8 1 -0.000177328 0.000370558 0.000630293 9 6 -0.000057921 -0.000820876 -0.000471808 10 1 0.000238119 -0.000269109 0.000114883 11 1 -0.000073327 0.000198024 0.000151262 12 6 0.000360324 0.000050541 -0.001116762 13 1 -0.000167026 0.000139974 0.000399398 14 6 0.000678357 0.000413021 0.000130560 15 1 -0.000217288 -0.000088036 0.000190302 16 1 -0.000186087 0.000018399 0.000041021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116762 RMS 0.000453728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001037687 RMS 0.000300237 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 ITU= 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00212 0.00148 0.00325 0.01252 0.01467 Eigenvalues --- 0.02617 0.02674 0.02717 0.03047 0.03577 Eigenvalues --- 0.03843 0.04379 0.05292 0.09240 0.09898 Eigenvalues --- 0.12582 0.12782 0.13992 0.15948 0.15966 Eigenvalues --- 0.15999 0.16002 0.16111 0.19819 0.21797 Eigenvalues --- 0.21936 0.23997 0.28103 0.28360 0.30718 Eigenvalues --- 0.35015 0.37128 0.37199 0.37224 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37335 0.37687 Eigenvalues --- 0.53764 0.54362 RFO step: Lambda=-2.95571756D-03 EMin=-2.11944651D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09065119 RMS(Int)= 0.06191632 Iteration 2 RMS(Cart)= 0.09402153 RMS(Int)= 0.00502692 Iteration 3 RMS(Cart)= 0.00719724 RMS(Int)= 0.00004073 Iteration 4 RMS(Cart)= 0.00003071 RMS(Int)= 0.00003326 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05547 0.00009 0.00000 0.00066 0.00066 2.05612 R2 2.05119 0.00021 0.00000 0.00127 0.00127 2.05246 R3 2.51905 -0.00048 0.00000 -0.00220 -0.00220 2.51685 R4 2.06108 0.00017 0.00000 0.00154 0.00154 2.06263 R5 2.86197 -0.00104 0.00000 -0.01158 -0.01158 2.85039 R6 2.07215 0.00026 0.00000 -0.00018 -0.00018 2.07197 R7 2.07570 0.00033 0.00000 0.00497 0.00497 2.08067 R8 2.89564 0.00008 0.00000 0.00152 0.00152 2.89716 R9 2.07917 0.00020 0.00000 0.00097 0.00097 2.08013 R10 2.07954 0.00023 0.00000 0.00230 0.00230 2.08184 R11 2.84800 -0.00069 0.00000 -0.00547 -0.00547 2.84252 R12 2.06048 0.00012 0.00000 0.00120 0.00120 2.06168 R13 2.52084 -0.00054 0.00000 -0.00224 -0.00224 2.51860 R14 2.05120 0.00017 0.00000 0.00096 0.00096 2.05217 R15 2.05164 0.00009 0.00000 0.00068 0.00068 2.05233 A1 2.03408 -0.00003 0.00000 -0.00114 -0.00115 2.03293 A2 2.12666 0.00000 0.00000 -0.00045 -0.00047 2.12619 A3 2.12244 0.00003 0.00000 0.00160 0.00159 2.12403 A4 2.06983 0.00004 0.00000 0.00267 0.00267 2.07250 A5 2.18467 0.00023 0.00000 0.00289 0.00289 2.18756 A6 2.02859 -0.00027 0.00000 -0.00557 -0.00557 2.02302 A7 1.91245 0.00012 0.00000 0.00255 0.00253 1.91498 A8 1.91358 -0.00037 0.00000 -0.00896 -0.00896 1.90462 A9 1.96713 0.00019 0.00000 0.00259 0.00258 1.96971 A10 1.85002 0.00008 0.00000 0.00213 0.00214 1.85216 A11 1.91413 -0.00024 0.00000 0.00426 0.00425 1.91838 A12 1.90283 0.00022 0.00000 -0.00266 -0.00267 1.90017 A13 1.90482 0.00029 0.00000 0.00799 0.00798 1.91280 A14 1.90677 -0.00022 0.00000 -0.00483 -0.00483 1.90194 A15 2.02537 0.00014 0.00000 0.00150 0.00149 2.02685 A16 1.82812 0.00002 0.00000 -0.00066 -0.00065 1.82747 A17 1.89505 -0.00029 0.00000 -0.00091 -0.00093 1.89412 A18 1.89350 0.00004 0.00000 -0.00334 -0.00335 1.89014 A19 2.00209 -0.00012 0.00000 -0.00244 -0.00258 1.99951 A20 2.21510 0.00008 0.00000 0.00211 0.00196 2.21706 A21 2.06592 0.00004 0.00000 0.00070 0.00055 2.06648 A22 2.11431 0.00000 0.00000 0.00067 0.00062 2.11493 A23 2.13810 0.00008 0.00000 0.00122 0.00118 2.13928 A24 2.03076 -0.00007 0.00000 -0.00179 -0.00184 2.02893 D1 3.13328 -0.00002 0.00000 -0.01516 -0.01516 3.11812 D2 -0.02334 0.00007 0.00000 -0.01600 -0.01600 -0.03934 D3 -0.00994 0.00011 0.00000 -0.00455 -0.00455 -0.01449 D4 3.11663 0.00020 0.00000 -0.00539 -0.00539 3.11124 D5 0.72294 -0.00065 0.00000 -0.40968 -0.40969 0.31325 D6 -1.30066 -0.00060 0.00000 -0.40861 -0.40860 -1.70926 D7 2.85956 -0.00075 0.00000 -0.40059 -0.40059 2.45897 D8 -2.43336 -0.00057 0.00000 -0.41044 -0.41044 -2.84381 D9 1.82622 -0.00052 0.00000 -0.40936 -0.40936 1.41686 D10 -0.29674 -0.00066 0.00000 -0.40135 -0.40135 -0.69809 D11 -0.99287 -0.00015 0.00000 -0.01348 -0.01347 -1.00634 D12 0.99656 -0.00009 0.00000 -0.01256 -0.01257 0.98399 D13 -3.13999 -0.00010 0.00000 -0.01983 -0.01984 3.12335 D14 1.14281 -0.00004 0.00000 -0.00534 -0.00533 1.13748 D15 3.13224 0.00002 0.00000 -0.00442 -0.00442 3.12781 D16 -1.00432 0.00000 0.00000 -0.01169 -0.01169 -1.01601 D17 -3.12191 0.00004 0.00000 -0.00192 -0.00191 -3.12382 D18 -1.13248 0.00010 0.00000 -0.00100 -0.00101 -1.13349 D19 1.01415 0.00008 0.00000 -0.00827 -0.00828 1.00587 D20 3.12440 0.00033 0.00000 0.04827 0.04825 -3.11054 D21 -0.00346 0.00001 0.00000 0.01565 0.01565 0.01220 D22 0.97217 0.00007 0.00000 0.03731 0.03730 1.00947 D23 -2.15569 -0.00024 0.00000 0.00469 0.00470 -2.15098 D24 -1.00522 0.00017 0.00000 0.04024 0.04023 -0.96499 D25 2.15011 -0.00014 0.00000 0.00762 0.00763 2.15774 D26 3.13096 0.00038 0.00000 0.02932 0.02933 -3.12289 D27 -0.00407 0.00003 0.00000 0.01107 0.01109 0.00702 D28 0.00355 0.00006 0.00000 -0.00434 -0.00435 -0.00080 D29 -3.13148 -0.00029 0.00000 -0.02259 -0.02260 3.12911 Item Value Threshold Converged? Maximum Force 0.001038 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.779357 0.001800 NO RMS Displacement 0.185689 0.001200 NO Predicted change in Energy=-2.643180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.509775 6.394012 -1.233704 2 1 0 -2.829155 5.926987 -2.163082 3 1 0 -2.213622 7.437297 -1.292810 4 6 0 -2.473796 5.720315 -0.085364 5 1 0 -2.123941 6.232316 0.812865 6 6 0 -2.900044 4.285077 0.097841 7 1 0 -2.937936 3.783175 -0.876242 8 1 0 -3.927058 4.261517 0.494057 9 6 0 -1.983218 3.508524 1.050117 10 1 0 -0.949036 3.539972 0.674417 11 1 0 -1.945217 4.033232 2.018054 12 6 0 -2.355634 2.073634 1.305092 13 1 0 -1.704234 1.554318 2.009545 14 6 0 -3.384923 1.406710 0.783471 15 1 0 -3.575976 0.371005 1.048279 16 1 0 -4.082103 1.860416 0.085197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088053 0.000000 3 H 1.086114 1.848591 0.000000 4 C 1.331858 2.117995 2.115099 0.000000 5 H 2.088889 3.073567 2.427734 1.091494 0.000000 6 C 2.524465 2.795114 3.513058 1.508363 2.214799 7 H 2.669751 2.502743 3.748435 2.143228 3.084471 8 H 3.088912 3.322584 4.026702 2.139109 2.690152 9 C 3.717410 4.109650 4.580137 2.534168 2.737725 10 H 3.771256 4.157414 4.545140 2.766958 2.940797 11 H 4.057824 4.674351 4.756209 2.747729 2.514040 12 C 5.013472 5.205841 5.961388 3.904563 4.194115 13 H 5.881343 6.147886 6.765684 4.726141 4.846841 14 C 5.450509 5.424385 6.484664 4.493575 4.987726 15 H 6.528464 6.460613 7.567641 5.578088 6.043079 16 H 4.976465 4.812654 6.040839 4.185041 4.845350 6 7 8 9 10 6 C 0.000000 7 H 1.096439 0.000000 8 H 1.101045 1.756386 0.000000 9 C 1.533113 2.167436 2.157479 0.000000 10 H 2.166577 2.533656 3.069491 1.100760 0.000000 11 H 2.159246 3.070011 2.510453 1.101665 1.743858 12 C 2.577658 2.831929 2.813181 1.504199 2.127538 13 H 3.541416 3.849363 3.816619 2.194825 2.509127 14 C 2.998365 2.932921 2.920205 2.540373 3.239791 15 H 4.084138 3.969103 3.945442 3.518651 4.133152 16 H 2.697482 2.435259 2.440593 2.837719 3.603360 11 12 13 14 15 11 H 0.000000 12 C 2.125271 0.000000 13 H 2.490614 1.090993 0.000000 14 C 3.239686 1.332784 2.085609 0.000000 15 H 4.124530 2.110482 2.414059 1.085961 0.000000 16 H 3.608788 2.124689 3.074260 1.086046 1.844461 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 2.902216 -0.383628 0.232130 2 1 0 2.817295 -1.341085 0.741958 3 1 0 3.902606 0.029315 0.140799 4 6 0 1.835439 0.254280 -0.246310 5 1 0 1.975979 1.222818 -0.729574 6 6 0 0.417811 -0.258711 -0.198048 7 1 0 0.338225 -1.056207 0.550180 8 1 0 0.168398 -0.721265 -1.165590 9 6 0 -0.604414 0.843548 0.102810 10 1 0 -0.355338 1.326754 1.059964 11 1 0 -0.501497 1.642336 -0.648862 12 6 0 -2.046183 0.416664 0.143888 13 1 0 -2.753710 1.226092 0.329625 14 6 0 -2.524491 -0.813699 -0.039802 15 1 0 -3.591484 -1.012925 -0.005965 16 1 0 -1.882748 -1.666556 -0.240541 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6263526 1.5155456 1.3905041 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6640403289 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= 140 RedAO= T EigKep= 2.67D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002024 -0.000646 0.003776 Ang= -0.50 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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) = -234.625127328 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001479157 0.000168900 -0.001484894 2 1 -0.000485225 0.000113362 0.000425147 3 1 0.000138166 -0.000172741 0.000029748 4 6 -0.000422313 -0.001243457 0.000751932 5 1 -0.001367513 0.000196102 0.000344722 6 6 -0.000175976 0.000626236 -0.001108255 7 1 -0.000401574 0.000424629 -0.000329156 8 1 0.000958067 -0.000070764 0.000772450 9 6 0.001330025 0.000867857 0.000605375 10 1 -0.000430243 0.000438874 -0.000270927 11 1 0.000221547 -0.000366427 -0.000306030 12 6 -0.000574148 -0.000396534 0.001630696 13 1 0.000184746 -0.000149879 -0.000623066 14 6 -0.000993633 -0.000432065 0.000026501 15 1 0.000305696 0.000017128 -0.000335698 16 1 0.000233222 -0.000021221 -0.000128546 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630696 RMS 0.000669242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001242952 RMS 0.000412787 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -1.82D-03 DEPred=-2.64D-03 R= 6.88D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 2.4000D+00 3.0024D+00 Trust test= 6.88D-01 RLast= 1.00D+00 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00183 0.00359 0.01268 0.01852 Eigenvalues --- 0.02622 0.02709 0.02811 0.03559 0.03825 Eigenvalues --- 0.04364 0.05037 0.05554 0.09286 0.10056 Eigenvalues --- 0.12763 0.13226 0.15877 0.15964 0.15996 Eigenvalues --- 0.16001 0.16087 0.17424 0.20539 0.21837 Eigenvalues --- 0.21990 0.26785 0.28218 0.28410 0.32968 Eigenvalues --- 0.36610 0.37135 0.37222 0.37225 0.37229 Eigenvalues --- 0.37230 0.37230 0.37309 0.37629 0.42861 Eigenvalues --- 0.54060 0.71599 Eigenvalue 1 is 5.67D-06 Eigenvector: D8 D9 D5 D6 D10 1 0.41109 0.41069 0.40967 0.40926 0.40227 D7 D20 D24 D26 D22 1 0.40085 -0.03134 -0.02458 -0.02294 -0.02260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.58438396D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.39524 -1.39524 Iteration 1 RMS(Cart)= 0.18257953 RMS(Int)= 0.11727992 Iteration 2 RMS(Cart)= 0.11209919 RMS(Int)= 0.04205446 Iteration 3 RMS(Cart)= 0.05826365 RMS(Int)= 0.00571799 Iteration 4 RMS(Cart)= 0.00235111 RMS(Int)= 0.00541014 Iteration 5 RMS(Cart)= 0.00000234 RMS(Int)= 0.00541014 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00541014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05612 -0.00027 0.00092 0.00562 0.00653 2.06265 R2 2.05246 -0.00013 0.00177 0.01590 0.01766 2.07012 R3 2.51685 0.00091 -0.00307 -0.02460 -0.02767 2.48918 R4 2.06263 -0.00006 0.00215 0.01971 0.02186 2.08448 R5 2.85039 -0.00109 -0.01615 -0.17666 -0.19281 2.65758 R6 2.07197 0.00011 -0.00025 -0.00767 -0.00791 2.06405 R7 2.08067 -0.00061 0.00693 0.06649 0.07343 2.15410 R8 2.89716 0.00056 0.00212 0.03086 0.03298 2.93015 R9 2.08013 -0.00030 0.00135 0.00759 0.00895 2.08908 R10 2.08184 -0.00044 0.00321 0.02662 0.02983 2.11167 R11 2.84252 0.00124 -0.00764 -0.05856 -0.06620 2.77632 R12 2.06168 -0.00022 0.00168 0.01341 0.01509 2.07677 R13 2.51860 0.00074 -0.00312 -0.02659 -0.02972 2.48888 R14 2.05217 -0.00015 0.00134 0.01130 0.01265 2.06482 R15 2.05233 -0.00008 0.00096 0.00775 0.00871 2.06104 A1 2.03293 0.00016 -0.00161 -0.00940 -0.01343 2.01950 A2 2.12619 -0.00021 -0.00065 -0.01374 -0.01679 2.10940 A3 2.12403 0.00005 0.00222 0.02227 0.02209 2.14612 A4 2.07250 0.00023 0.00373 0.04573 0.04939 2.12190 A5 2.18756 0.00003 0.00403 0.03498 0.03897 2.22653 A6 2.02302 -0.00025 -0.00778 -0.08094 -0.08875 1.93426 A7 1.91498 -0.00023 0.00353 0.02889 0.02764 1.94262 A8 1.90462 0.00019 -0.01250 -0.12994 -0.14399 1.76063 A9 1.96971 -0.00004 0.00359 0.03056 0.02958 1.99929 A10 1.85216 0.00018 0.00299 0.04463 0.04942 1.90158 A11 1.91838 0.00022 0.00593 0.07098 0.07367 1.99205 A12 1.90017 -0.00030 -0.00372 -0.04666 -0.05253 1.84764 A13 1.91280 -0.00055 0.01114 0.09582 0.10637 2.01917 A14 1.90194 0.00055 -0.00674 -0.05788 -0.06452 1.83741 A15 2.02685 -0.00045 0.00207 0.01106 0.01022 2.03707 A16 1.82747 -0.00006 -0.00090 -0.00352 -0.00275 1.82472 A17 1.89412 0.00062 -0.00130 -0.00801 -0.01320 1.88092 A18 1.89014 -0.00007 -0.00468 -0.04036 -0.04675 1.84339 A19 1.99951 0.00015 -0.00361 -0.03121 -0.05767 1.94184 A20 2.21706 -0.00011 0.00274 0.02135 0.00176 2.21882 A21 2.06648 -0.00003 0.00077 0.00413 -0.02005 2.04642 A22 2.11493 0.00001 0.00087 0.00599 0.00000 2.11492 A23 2.13928 -0.00010 0.00164 0.01358 0.00836 2.14764 A24 2.02893 0.00009 -0.00256 -0.02148 -0.03108 1.99785 D1 3.11812 0.00048 -0.02116 -0.18618 -0.20683 2.91129 D2 -0.03934 0.00051 -0.02232 -0.20539 -0.22794 -0.26728 D3 -0.01449 0.00014 -0.00635 -0.06679 -0.07291 -0.08740 D4 3.11124 0.00017 -0.00752 -0.08600 -0.09402 3.01721 D5 0.31325 -0.00065 -0.57161 -6.28795 -0.57722 -0.26397 D6 -1.70926 -0.00085 -0.57010 -6.28406 -0.56990 -2.27917 D7 2.45897 -0.00057 -0.55892 -6.15367 -0.43045 2.02852 D8 -2.84381 -0.00062 -0.57267 -6.30568 -0.59546 2.84392 D9 1.41686 -0.00081 -0.57115 -6.30179 -0.58814 0.82872 D10 -0.69809 -0.00054 -0.55998 -6.17140 -0.44869 -1.14678 D11 -1.00634 0.00006 -0.01880 -0.17313 -0.19108 -1.19742 D12 0.98399 0.00000 -0.01753 -0.15746 -0.17678 0.80721 D13 3.12335 0.00002 -0.02768 -0.24944 -0.27869 2.84466 D14 1.13748 -0.00011 -0.00743 -0.06210 -0.06652 1.07096 D15 3.12781 -0.00017 -0.00617 -0.04643 -0.05222 3.07559 D16 -1.01601 -0.00015 -0.01631 -0.13841 -0.15413 -1.17014 D17 -3.12382 0.00006 -0.00267 0.00435 0.00288 -3.12094 D18 -1.13349 0.00000 -0.00141 0.02002 0.01718 -1.11631 D19 1.00587 0.00002 -0.01155 -0.07196 -0.08473 0.92114 D20 -3.11054 -0.00059 0.06732 0.44229 0.50572 -2.60481 D21 0.01220 -0.00015 0.02184 0.07483 0.09903 0.11122 D22 1.00947 -0.00004 0.05205 0.31289 0.36268 1.37215 D23 -2.15098 0.00041 0.00656 -0.05458 -0.04402 -2.19500 D24 -0.96499 -0.00024 0.05613 0.34143 0.39434 -0.57065 D25 2.15774 0.00020 0.01065 -0.02604 -0.01236 2.14538 D26 -3.12289 -0.00060 0.04093 0.34058 0.38125 -2.74164 D27 0.00702 -0.00002 0.01547 0.13602 0.15255 0.15956 D28 -0.00080 -0.00014 -0.00607 -0.03968 -0.04681 -0.04762 D29 3.12911 0.00044 -0.03153 -0.24425 -0.27552 2.85359 Item Value Threshold Converged? Maximum Force 0.001243 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 1.327127 0.001800 NO RMS Displacement 0.319352 0.001200 NO Predicted change in Energy=-4.913121D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.420319 6.382464 -1.112917 2 1 0 -2.126870 5.924164 -2.059089 3 1 0 -2.354105 7.475212 -1.073472 4 6 0 -2.680826 5.641593 -0.055417 5 1 0 -2.767403 6.082840 0.951831 6 6 0 -2.923570 4.256896 -0.017220 7 1 0 -3.137072 3.863809 -1.013669 8 1 0 -3.877171 4.222814 0.606367 9 6 0 -1.870099 3.439730 0.774418 10 1 0 -0.864733 3.384353 0.318031 11 1 0 -1.715356 4.003272 1.726872 12 6 0 -2.255124 2.080335 1.177224 13 1 0 -1.766279 1.789894 2.117663 14 6 0 -3.352074 1.432710 0.842678 15 1 0 -3.732113 0.610461 1.453717 16 1 0 -4.052556 1.797959 0.090718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091510 0.000000 3 H 1.095462 1.851709 0.000000 4 C 1.317217 2.097956 2.122579 0.000000 5 H 2.115048 3.082386 2.492261 1.103061 0.000000 6 C 2.443737 2.753860 3.434751 1.406331 2.073046 7 H 2.620536 2.521602 3.695787 2.070489 2.987298 8 H 3.121288 3.614250 3.964805 1.970312 2.193314 9 C 3.538992 3.777183 4.464759 2.488796 2.796902 10 H 3.668260 3.700585 4.570518 2.921094 3.362096 11 H 3.771197 4.265287 4.506029 2.606296 2.456032 12 C 4.876510 5.026450 5.846377 3.792517 4.041445 13 H 5.652974 5.887909 6.546122 4.516000 4.559693 14 C 5.403016 5.485849 6.417117 4.355668 4.688013 15 H 6.451700 6.569022 7.443816 5.356769 5.579381 16 H 5.013045 5.035425 6.039145 4.083689 4.555583 6 7 8 9 10 6 C 0.000000 7 H 1.092251 0.000000 8 H 1.139902 1.816906 0.000000 9 C 1.550566 2.232111 2.160973 0.000000 10 H 2.261092 2.677094 3.140213 1.105494 0.000000 11 H 2.136812 3.090517 2.444826 1.117449 1.758253 12 C 2.571174 2.959498 2.747205 1.469167 2.090900 13 H 3.461669 3.998180 3.557947 2.130034 2.567832 14 C 2.983130 3.066348 2.848903 2.495804 3.204845 15 H 4.014211 4.126299 3.713239 3.454462 4.148027 16 H 2.707883 2.515058 2.485272 2.815311 3.567987 11 12 13 14 15 11 H 0.000000 12 C 2.071509 0.000000 13 H 2.248188 1.098977 0.000000 14 C 3.173079 1.317057 2.065893 0.000000 15 H 3.956398 2.102017 2.386711 1.092654 0.000000 16 H 3.605954 2.119196 3.055427 1.090654 1.835920 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 2.848126 -0.183948 0.269664 2 1 0 2.806154 -0.509778 1.310562 3 1 0 3.844584 0.067192 -0.109859 4 6 0 1.744224 0.035802 -0.414566 5 1 0 1.760337 0.563828 -1.382901 6 6 0 0.437685 -0.368755 -0.087370 7 1 0 0.442674 -1.134059 0.691922 8 1 0 0.106950 -0.842908 -1.069801 9 6 0 -0.550985 0.796612 0.174747 10 1 0 -0.363334 1.387594 1.089976 11 1 0 -0.385778 1.517008 -0.663364 12 6 0 -1.982690 0.468979 0.138294 13 1 0 -2.578766 1.325322 -0.206845 14 6 0 -2.521824 -0.727049 0.022158 15 1 0 -3.537677 -0.854956 -0.359385 16 1 0 -1.942366 -1.649089 0.082133 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1823362 1.5619488 1.4705612 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8837496693 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= 140 RedAO= T EigKep= 2.52D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996083 0.088344 -0.002395 0.002792 Ang= 10.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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) = -234.600090831 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0091 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 0.014224521 0.019344914 -0.015618752 2 1 -0.010084861 0.000666628 -0.001255370 3 1 0.002301370 -0.006520165 0.001589925 4 6 0.011748647 0.054923354 0.021583600 5 1 -0.001101845 0.008148622 -0.009419238 6 6 -0.023313470 -0.059063808 0.016356021 7 1 0.000832166 -0.005702559 -0.000209997 8 1 0.014175972 -0.013623537 -0.016181555 9 6 0.009999746 0.019909190 0.000115420 10 1 -0.005151065 0.009442023 -0.005301514 11 1 0.002066877 -0.004919282 -0.008633449 12 6 -0.005273899 0.001866954 0.035885009 13 1 0.005129869 -0.009389744 -0.010062761 14 6 -0.026918394 -0.009962816 0.000383938 15 1 0.006441255 -0.002977386 -0.007128664 16 1 0.004923111 -0.002142388 -0.002102613 ------------------------------------------------------------------- Cartesian Forces: Max 0.059063808 RMS 0.016437365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078419567 RMS 0.012361721 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 DE= 2.50D-02 DEPred=-4.91D-02 R=-5.10D-01 Trust test=-5.10D-01 RLast= 1.72D+00 DXMaxT set to 1.20D+00 ITU= -1 1 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97378. Iteration 1 RMS(Cart)= 0.20014185 RMS(Int)= 0.11309570 Iteration 2 RMS(Cart)= 0.10136017 RMS(Int)= 0.03864672 Iteration 3 RMS(Cart)= 0.05298877 RMS(Int)= 0.00150320 Iteration 4 RMS(Cart)= 0.00212759 RMS(Int)= 0.00013584 Iteration 5 RMS(Cart)= 0.00000204 RMS(Int)= 0.00013584 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 -0.00190 -0.00636 0.00000 -0.00636 2.05629 R2 2.07012 -0.00631 -0.01720 0.00000 -0.01720 2.05292 R3 2.48918 0.02113 0.02694 0.00000 0.02694 2.51612 R4 2.08448 -0.00525 -0.02128 0.00000 -0.02128 2.06320 R5 2.65758 0.07842 0.18776 0.00000 0.18776 2.84534 R6 2.06405 0.00208 0.00771 0.00000 0.00771 2.07176 R7 2.15410 -0.02030 -0.07150 0.00000 -0.07150 2.08260 R8 2.93015 -0.00532 -0.03212 0.00000 -0.03212 2.89803 R9 2.08908 -0.00297 -0.00871 0.00000 -0.00871 2.08037 R10 2.11167 -0.00955 -0.02905 0.00000 -0.02905 2.08263 R11 2.77632 0.02968 0.06446 0.00000 0.06446 2.84079 R12 2.07677 -0.00385 -0.01469 0.00000 -0.01469 2.06207 R13 2.48888 0.02262 0.02894 0.00000 0.02894 2.51782 R14 2.06482 -0.00399 -0.01232 0.00000 -0.01232 2.05250 R15 2.06104 -0.00243 -0.00848 0.00000 -0.00848 2.05256 A1 2.01950 0.00082 0.01308 0.00000 0.01314 2.03264 A2 2.10940 0.00168 0.01635 0.00000 0.01641 2.12581 A3 2.14612 -0.00180 -0.02151 0.00000 -0.02145 2.12467 A4 2.12190 -0.00998 -0.04810 0.00000 -0.04810 2.07380 A5 2.22653 -0.00263 -0.03795 0.00000 -0.03795 2.18858 A6 1.93426 0.01262 0.08643 0.00000 0.08643 2.02069 A7 1.94262 0.00269 -0.02692 0.00000 -0.02680 1.91582 A8 1.76063 0.01221 0.14021 0.00000 0.14026 1.90089 A9 1.99929 -0.00420 -0.02880 0.00000 -0.02869 1.97060 A10 1.90158 -0.00326 -0.04813 0.00000 -0.04817 1.85341 A11 1.99205 -0.00264 -0.07174 0.00000 -0.07166 1.92039 A12 1.84764 -0.00342 0.05116 0.00000 0.05121 1.89885 A13 2.01917 -0.01243 -0.10358 0.00000 -0.10357 1.91560 A14 1.83741 0.00461 0.06283 0.00000 0.06283 1.90025 A15 2.03707 0.00047 -0.00995 0.00000 -0.00988 2.02719 A16 1.82472 -0.00017 0.00268 0.00000 0.00263 1.82736 A17 1.88092 0.00865 0.01286 0.00000 0.01296 1.89387 A18 1.84339 -0.00049 0.04553 0.00000 0.04557 1.88896 A19 1.94184 0.00586 0.05616 0.00000 0.05675 1.99858 A20 2.21882 0.00232 -0.00172 0.00000 -0.00112 2.21770 A21 2.04642 -0.00420 0.01953 0.00000 0.02012 2.06654 A22 2.11492 0.00168 0.00000 0.00000 0.00018 2.11510 A23 2.14764 -0.00118 -0.00814 0.00000 -0.00797 2.13967 A24 1.99785 0.00179 0.03026 0.00000 0.03044 2.02829 D1 2.91129 0.00844 0.20140 0.00000 0.20139 3.11269 D2 -0.26728 0.00917 0.22197 0.00000 0.22197 -0.04531 D3 -0.08740 0.00228 0.07100 0.00000 0.07099 -0.01641 D4 3.01721 0.00301 0.09156 0.00000 0.09157 3.10878 D5 -0.26397 0.00413 0.56209 0.00000 0.56211 0.29814 D6 -2.27917 0.00039 0.55496 0.00000 0.55493 -1.72423 D7 2.02852 -0.00097 0.41917 0.00000 0.41919 2.44770 D8 2.84392 0.00442 0.57985 0.00000 0.57986 -2.85941 D9 0.82872 0.00069 0.57272 0.00000 0.57268 1.40141 D10 -1.14678 -0.00067 0.43693 0.00000 0.43694 -0.70985 D11 -1.19742 0.00616 0.18607 0.00000 0.18605 -1.01137 D12 0.80721 0.00247 0.17215 0.00000 0.17220 0.97941 D13 2.84466 0.00535 0.27139 0.00000 0.27143 3.11609 D14 1.07096 0.00348 0.06478 0.00000 0.06470 1.13565 D15 3.07559 -0.00021 0.05086 0.00000 0.05084 3.12643 D16 -1.17014 0.00266 0.15009 0.00000 0.15008 -1.02007 D17 -3.12094 -0.00444 -0.00281 0.00000 -0.00284 -3.12378 D18 -1.11631 -0.00813 -0.01673 0.00000 -0.01669 -1.13300 D19 0.92114 -0.00525 0.08251 0.00000 0.08254 1.00368 D20 -2.60481 -0.01074 -0.49246 0.00000 -0.49241 -3.09722 D21 0.11122 -0.00107 -0.09643 0.00000 -0.09645 0.01477 D22 1.37215 -0.00178 -0.35317 0.00000 -0.35315 1.01900 D23 -2.19500 0.00789 0.04286 0.00000 0.04280 -2.15220 D24 -0.57065 -0.00505 -0.38400 0.00000 -0.38396 -0.95461 D25 2.14538 0.00463 0.01203 0.00000 0.01200 2.15738 D26 -2.74164 -0.01418 -0.37125 0.00000 -0.37130 -3.11295 D27 0.15956 -0.00201 -0.14855 0.00000 -0.14860 0.01096 D28 -0.04762 -0.00180 0.04559 0.00000 0.04564 -0.00198 D29 2.85359 0.01037 0.26829 0.00000 0.26834 3.12193 Item Value Threshold Converged? Maximum Force 0.078420 0.000450 NO RMS Force 0.012362 0.000300 NO Maximum Displacement 1.278693 0.001800 NO RMS Displacement 0.311603 0.001200 NO Predicted change in Energy=-2.516360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.509879 6.392921 -1.233344 2 1 0 -2.803525 5.920881 -2.168762 3 1 0 -2.225364 7.439941 -1.287902 4 6 0 -2.486818 5.719855 -0.084748 5 1 0 -2.158056 6.234451 0.820310 6 6 0 -2.900765 4.283096 0.092643 7 1 0 -2.932427 3.783222 -0.882580 8 1 0 -3.929609 4.253807 0.486556 9 6 0 -1.983366 3.511298 1.048962 10 1 0 -0.946920 3.546066 0.679480 11 1 0 -1.953103 4.037843 2.016645 12 6 0 -2.350662 2.076359 1.305663 13 1 0 -1.706255 1.565469 2.022918 14 6 0 -3.373927 1.403185 0.781278 15 1 0 -3.566886 0.370001 1.055121 16 1 0 -4.068107 1.850109 0.075495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088144 0.000000 3 H 1.086360 1.848710 0.000000 4 C 1.331474 2.117506 2.115333 0.000000 5 H 2.089590 3.074005 2.429464 1.091798 0.000000 6 C 2.522378 2.793877 3.511088 1.505688 2.211085 7 H 2.666854 2.498092 3.746440 2.141413 3.083505 8 H 3.090226 3.331353 4.025494 2.134790 2.678197 9 C 3.713474 4.102743 4.577525 2.533078 2.738313 10 H 3.769128 4.147194 4.546128 2.771406 2.951965 11 H 4.052015 4.667621 4.750624 2.744061 2.509644 12 C 5.010450 5.201641 5.959051 3.902159 4.190750 13 H 5.878209 6.143598 6.763166 4.723394 4.842497 14 C 5.450022 5.425650 6.484067 4.491170 4.982067 15 H 6.529157 6.464396 7.567925 5.575552 6.035868 16 H 4.977777 4.817368 6.041587 4.183430 4.839989 6 7 8 9 10 6 C 0.000000 7 H 1.096329 0.000000 8 H 1.102064 1.757941 0.000000 9 C 1.533571 2.169220 2.157657 0.000000 10 H 2.169125 2.537423 3.071571 1.100884 0.000000 11 H 2.158703 3.070736 2.508862 1.102078 1.744208 12 C 2.577541 2.835532 2.811634 1.503280 2.126649 13 H 3.540948 3.855366 3.811938 2.193543 2.510812 14 C 2.998665 2.937333 2.919194 2.539578 3.239238 15 H 4.084409 3.975840 3.941926 3.517857 4.134334 16 H 2.698593 2.438155 2.442523 2.837839 3.603175 11 12 13 14 15 11 H 0.000000 12 C 2.123904 0.000000 13 H 2.484674 1.091203 0.000000 14 C 3.238255 1.332371 2.085457 0.000000 15 H 4.120908 2.110362 2.414067 1.086136 0.000000 16 H 3.609360 2.124645 3.074381 1.086166 1.844345 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 2.901173 -0.380094 0.233483 2 1 0 2.816567 -1.328675 0.759878 3 1 0 3.901854 0.031020 0.134491 4 6 0 1.833700 0.250784 -0.251613 5 1 0 1.971647 1.213544 -0.747682 6 6 0 0.418596 -0.260631 -0.196555 7 1 0 0.341872 -1.059634 0.550201 8 1 0 0.167085 -0.720727 -1.165884 9 6 0 -0.603187 0.841934 0.107008 10 1 0 -0.355751 1.325128 1.064737 11 1 0 -0.499138 1.641218 -0.644587 12 6 0 -2.044670 0.417056 0.145175 13 1 0 -2.751661 1.229665 0.319969 14 6 0 -2.524817 -0.811882 -0.040254 15 1 0 -3.592896 -1.007789 -0.017441 16 1 0 -1.884356 -1.666749 -0.237150 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6442566 1.5161780 1.3920326 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7297449478 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= 140 RedAO= T EigKep= 2.67D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000812 -0.000039 0.000060 Ang= 0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996144 -0.087659 0.002360 -0.002734 Ang= -10.07 deg. Keep R1 ints in memory in canonical form, NReq=50194181. 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) = -234.625141976 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001747898 0.000540354 -0.001959358 2 1 -0.000691583 0.000186453 0.000496283 3 1 0.000152159 -0.000350418 0.000063469 4 6 0.000168218 -0.000326483 0.001237224 5 1 -0.001498827 0.000354316 0.000096389 6 6 -0.000916328 -0.000349806 -0.000660892 7 1 -0.000412822 0.000274362 -0.000319894 8 1 0.001449433 -0.000379252 0.000476420 9 6 0.001437610 0.001338531 0.000613644 10 1 -0.000566785 0.000653135 -0.000413770 11 1 0.000289702 -0.000504156 -0.000506484 12 6 -0.000703255 -0.000457705 0.002535876 13 1 0.000279556 -0.000255076 -0.000937085 14 6 -0.001592433 -0.000732197 -0.000033777 15 1 0.000481170 0.000049390 -0.000513868 16 1 0.000376286 -0.000041448 -0.000174179 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535876 RMS 0.000841754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001804623 RMS 0.000523814 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 ITU= 0 -1 1 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00184 0.00357 0.01270 0.01705 Eigenvalues --- 0.02595 0.02710 0.02760 0.03307 0.03603 Eigenvalues --- 0.03909 0.04540 0.05382 0.09353 0.10010 Eigenvalues --- 0.12742 0.13149 0.14423 0.15965 0.15998 Eigenvalues --- 0.16003 0.16120 0.16439 0.19787 0.21693 Eigenvalues --- 0.21954 0.24610 0.28311 0.31159 0.33856 Eigenvalues --- 0.36127 0.36856 0.37145 0.37225 0.37229 Eigenvalues --- 0.37230 0.37244 0.37278 0.37666 0.37990 Eigenvalues --- 0.54052 0.55812 RFO step: Lambda=-1.73659162D-03 EMin= 1.45860877D-05 Quartic linear search produced a step of -0.01950. Iteration 1 RMS(Cart)= 0.09659345 RMS(Int)= 0.05664839 Iteration 2 RMS(Cart)= 0.09162003 RMS(Int)= 0.00409612 Iteration 3 RMS(Cart)= 0.00573503 RMS(Int)= 0.00004036 Iteration 4 RMS(Cart)= 0.00001390 RMS(Int)= 0.00003834 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05629 -0.00032 0.00000 -0.00087 -0.00088 2.05542 R2 2.05292 -0.00030 -0.00001 -0.00126 -0.00127 2.05165 R3 2.51612 0.00138 0.00001 0.00264 0.00266 2.51878 R4 2.06320 -0.00020 -0.00001 -0.00157 -0.00158 2.06162 R5 2.84534 0.00036 0.00010 0.00926 0.00936 2.85470 R6 2.07176 0.00017 0.00000 0.00099 0.00099 2.07275 R7 2.08260 -0.00117 -0.00004 -0.00602 -0.00606 2.07654 R8 2.89803 0.00033 -0.00002 -0.00093 -0.00095 2.89708 R9 2.08037 -0.00037 0.00000 -0.00099 -0.00100 2.07937 R10 2.08263 -0.00068 -0.00002 -0.00265 -0.00267 2.07996 R11 2.84079 0.00180 0.00003 0.00634 0.00637 2.84716 R12 2.06207 -0.00033 -0.00001 -0.00136 -0.00137 2.06070 R13 2.51782 0.00121 0.00002 0.00259 0.00260 2.52042 R14 2.05250 -0.00026 -0.00001 -0.00102 -0.00103 2.05147 R15 2.05256 -0.00014 0.00000 -0.00068 -0.00069 2.05187 A1 2.03264 0.00019 0.00001 0.00139 0.00137 2.03401 A2 2.12581 -0.00018 0.00001 0.00032 0.00030 2.12611 A3 2.12467 0.00000 -0.00001 -0.00157 -0.00161 2.12306 A4 2.07380 0.00000 -0.00003 -0.00206 -0.00209 2.07171 A5 2.18858 -0.00002 -0.00002 -0.00267 -0.00269 2.18589 A6 2.02069 0.00002 0.00005 0.00480 0.00484 2.02553 A7 1.91582 -0.00017 -0.00002 -0.00310 -0.00314 1.91268 A8 1.90089 0.00045 0.00007 0.00894 0.00901 1.90990 A9 1.97060 -0.00013 -0.00002 -0.00266 -0.00270 1.96790 A10 1.85341 0.00010 -0.00002 -0.00136 -0.00137 1.85204 A11 1.92039 0.00014 -0.00004 -0.00417 -0.00422 1.91617 A12 1.89885 -0.00038 0.00003 0.00265 0.00267 1.90152 A13 1.91560 -0.00083 -0.00005 -0.01012 -0.01017 1.90542 A14 1.90025 0.00069 0.00003 0.00677 0.00681 1.90706 A15 2.02719 -0.00049 -0.00001 -0.00199 -0.00202 2.02517 A16 1.82736 -0.00006 0.00000 -0.00014 -0.00012 1.82723 A17 1.89387 0.00083 0.00000 0.00222 0.00219 1.89606 A18 1.88896 -0.00010 0.00002 0.00360 0.00361 1.89258 A19 1.99858 0.00026 0.00002 0.00234 0.00220 2.00078 A20 2.21770 -0.00017 -0.00001 -0.00109 -0.00127 2.21643 A21 2.06654 -0.00007 0.00000 -0.00041 -0.00058 2.06596 A22 2.11510 0.00001 0.00000 -0.00041 -0.00047 2.11463 A23 2.13967 -0.00015 -0.00001 -0.00134 -0.00141 2.13827 A24 2.02829 0.00015 0.00001 0.00205 0.00200 2.03029 D1 3.11269 0.00068 0.00011 0.02207 0.02218 3.13486 D2 -0.04531 0.00070 0.00012 0.02735 0.02746 -0.01785 D3 -0.01641 0.00019 0.00004 0.00798 0.00802 -0.00839 D4 3.10878 0.00021 0.00005 0.01326 0.01330 3.12208 D5 0.29814 -0.00056 0.00029 -0.38795 -0.38766 -0.08952 D6 -1.72423 -0.00085 0.00029 -0.38965 -0.38936 -2.11359 D7 2.44770 -0.00060 0.00022 -0.39751 -0.39730 2.05041 D8 -2.85941 -0.00054 0.00030 -0.38286 -0.38256 3.04122 D9 1.40141 -0.00083 0.00030 -0.38457 -0.38426 1.01715 D10 -0.70985 -0.00058 0.00023 -0.39243 -0.39220 -1.10204 D11 -1.01137 0.00019 0.00010 0.00293 0.00304 -1.00833 D12 0.97941 0.00005 0.00009 0.00105 0.00113 0.98053 D13 3.11609 0.00012 0.00014 0.00981 0.00994 3.12603 D14 1.13565 -0.00002 0.00004 -0.00607 -0.00601 1.12964 D15 3.12643 -0.00016 0.00003 -0.00795 -0.00792 3.11851 D16 -1.02007 -0.00009 0.00008 0.00081 0.00088 -1.01918 D17 -3.12378 -0.00003 0.00000 -0.00850 -0.00849 -3.13227 D18 -1.13300 -0.00017 -0.00001 -0.01038 -0.01040 -1.14340 D19 1.00368 -0.00010 0.00004 -0.00163 -0.00159 1.00209 D20 -3.09722 -0.00086 -0.00026 -0.03712 -0.03739 -3.13461 D21 0.01477 -0.00017 -0.00005 -0.00284 -0.00288 0.01188 D22 1.01900 -0.00007 -0.00019 -0.02395 -0.02414 0.99486 D23 -2.15220 0.00061 0.00002 0.01033 0.01037 -2.14183 D24 -0.95461 -0.00037 -0.00020 -0.02672 -0.02693 -0.98154 D25 2.15738 0.00032 0.00001 0.00756 0.00757 2.16495 D26 -3.11295 -0.00093 -0.00019 -0.03301 -0.03319 3.13704 D27 0.01096 -0.00004 -0.00008 -0.01197 -0.01203 -0.00107 D28 -0.00198 -0.00021 0.00002 0.00249 0.00249 0.00051 D29 3.12193 0.00067 0.00014 0.02353 0.02365 -3.13760 Item Value Threshold Converged? Maximum Force 0.001805 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.788563 0.001800 NO RMS Displacement 0.186167 0.001200 NO Predicted change in Energy=-1.663027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354012 6.329388 -1.218512 2 1 0 -2.386236 5.770654 -2.151156 3 1 0 -2.097797 7.381837 -1.292117 4 6 0 -2.616940 5.754115 -0.045268 5 1 0 -2.563578 6.361244 0.859577 6 6 0 -3.004186 4.306885 0.148637 7 1 0 -3.125395 3.824492 -0.828958 8 1 0 -3.986234 4.253791 0.638792 9 6 0 -1.985607 3.528040 0.988992 10 1 0 -0.998507 3.586870 0.506333 11 1 0 -1.852942 4.032459 1.958234 12 6 0 -2.310210 2.079432 1.246218 13 1 0 -1.574313 1.549241 1.851606 14 6 0 -3.376662 1.406567 0.811685 15 1 0 -3.514693 0.356890 1.051758 16 1 0 -4.148358 1.866601 0.201915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087680 0.000000 3 H 1.085686 1.848528 0.000000 4 C 1.332880 2.118552 2.115093 0.000000 5 H 2.088871 3.073233 2.426592 1.090962 0.000000 6 C 2.526329 2.795270 3.514633 1.510640 2.218099 7 H 2.649771 2.466194 3.731646 2.143862 3.098694 8 H 3.228285 3.555936 4.132708 2.143333 2.552265 9 C 3.585574 3.879478 4.479709 2.534499 2.894450 10 H 3.511963 3.709036 4.341041 2.760533 3.204899 11 H 3.952046 4.493641 4.673657 2.749876 2.671197 12 C 4.913139 5.017275 5.882496 3.907085 4.306692 13 H 5.734401 5.873811 6.646518 4.729289 5.011800 14 C 5.422331 5.366994 6.462610 4.495855 5.021177 15 H 6.493999 6.390689 7.539975 5.580274 6.082254 16 H 5.015351 4.887089 6.070812 4.185583 4.811015 6 7 8 9 10 6 C 0.000000 7 H 1.096853 0.000000 8 H 1.098858 1.754888 0.000000 9 C 1.533068 2.166090 2.156818 0.000000 10 H 2.160814 2.522523 3.064122 1.100357 0.000000 11 H 2.162248 3.070966 2.518105 1.100668 1.742592 12 C 2.578339 2.831275 2.811736 1.506651 2.130813 13 H 3.542491 3.842922 3.821371 2.197479 2.508634 14 C 2.998368 2.932781 2.916874 2.543053 3.240768 15 H 4.083956 3.963951 3.946989 3.521113 4.130550 16 H 2.695728 2.437722 2.432246 2.838550 3.601882 11 12 13 14 15 11 H 0.000000 12 C 2.128468 0.000000 13 H 2.501075 1.090478 0.000000 14 C 3.245244 1.333749 2.085726 0.000000 15 H 4.134358 2.110863 2.413821 1.085592 0.000000 16 H 3.611722 2.124772 3.073745 1.085802 1.844720 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 2.842215 -0.297176 0.381335 2 1 0 2.682000 -1.033237 1.165932 3 1 0 3.859351 0.059456 0.251097 4 6 0 1.843292 0.143996 -0.382923 5 1 0 2.060348 0.887711 -1.151020 6 6 0 0.406438 -0.312762 -0.288806 7 1 0 0.326737 -1.127916 0.440755 8 1 0 0.093256 -0.735273 -1.253633 9 6 0 -0.552321 0.820982 0.092906 10 1 0 -0.236329 1.253206 1.054217 11 1 0 -0.448251 1.643734 -0.630777 12 6 0 -2.009760 0.450894 0.187267 13 1 0 -2.671847 1.275495 0.453381 14 6 0 -2.546477 -0.753593 -0.012815 15 1 0 -3.615482 -0.915455 0.084845 16 1 0 -1.950106 -1.621770 -0.276588 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3944071 1.5216087 1.4286959 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9452067435 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= 140 RedAO= T EigKep= 2.80D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999500 0.030920 0.000205 0.006569 Ang= 3.62 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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) = -234.625908602 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.000307759 -0.000266239 0.000050166 2 1 -0.000623587 -0.000072433 0.000121583 3 1 0.000649083 0.000088413 -0.000020247 4 6 -0.002277074 -0.002601284 0.000020056 5 1 0.000068988 -0.000450174 0.000480519 6 6 -0.000172609 0.002758588 -0.002922322 7 1 0.000777441 0.000391129 -0.000140817 8 1 0.000104245 0.000536094 0.000789949 9 6 0.001700327 -0.000371339 0.001512664 10 1 -0.000427059 0.000066421 0.000008458 11 1 0.000147582 -0.000056513 0.000141033 12 6 -0.000670644 -0.000358431 -0.000317213 13 1 0.000097454 0.000035477 0.000105273 14 6 0.000490299 0.000312937 0.000051679 15 1 -0.000059874 -0.000063377 0.000074616 16 1 -0.000112331 0.000050731 0.000044606 ------------------------------------------------------------------- Cartesian Forces: Max 0.002922322 RMS 0.000888550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003727321 RMS 0.000577276 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -7.67D-04 DEPred=-1.66D-03 R= 4.61D-01 Trust test= 4.61D-01 RLast= 9.56D-01 DXMaxT set to 1.20D+00 ITU= 0 0 -1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.00184 0.00318 0.00633 0.01331 Eigenvalues --- 0.01932 0.02707 0.02732 0.03018 0.03595 Eigenvalues --- 0.03896 0.04500 0.05373 0.09251 0.09824 Eigenvalues --- 0.12254 0.12910 0.13653 0.15964 0.15993 Eigenvalues --- 0.16001 0.16112 0.16369 0.19627 0.21668 Eigenvalues --- 0.21955 0.23619 0.28338 0.30412 0.34302 Eigenvalues --- 0.35190 0.36831 0.37149 0.37225 0.37228 Eigenvalues --- 0.37230 0.37239 0.37280 0.37650 0.38013 Eigenvalues --- 0.53613 0.54188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-5.29989513D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85067 0.14933 Iteration 1 RMS(Cart)= 0.04961134 RMS(Int)= 0.00179550 Iteration 2 RMS(Cart)= 0.00202095 RMS(Int)= 0.00010414 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00010412 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05542 -0.00005 0.00013 -0.00173 -0.00160 2.05381 R2 2.05165 0.00024 0.00019 -0.00139 -0.00120 2.05045 R3 2.51878 -0.00018 -0.00040 0.00460 0.00420 2.52298 R4 2.06162 0.00015 0.00024 -0.00216 -0.00193 2.05969 R5 2.85470 -0.00373 -0.00140 0.00145 0.00005 2.85475 R6 2.07275 -0.00013 -0.00015 0.00235 0.00220 2.07495 R7 2.07654 0.00023 0.00090 -0.01062 -0.00971 2.06683 R8 2.89708 0.00186 0.00014 0.00519 0.00534 2.90242 R9 2.07937 -0.00038 0.00015 -0.00256 -0.00241 2.07697 R10 2.07996 0.00012 0.00040 -0.00441 -0.00401 2.07595 R11 2.84716 0.00007 -0.00095 0.01267 0.01172 2.85888 R12 2.06070 0.00011 0.00020 -0.00213 -0.00193 2.05878 R13 2.52042 -0.00046 -0.00039 0.00397 0.00358 2.52400 R14 2.05147 0.00009 0.00015 -0.00141 -0.00126 2.05021 R15 2.05187 0.00008 0.00010 -0.00107 -0.00097 2.05090 A1 2.03401 0.00014 -0.00021 0.00343 0.00315 2.03716 A2 2.12611 -0.00043 -0.00004 -0.00244 -0.00256 2.12355 A3 2.12306 0.00028 0.00024 -0.00103 -0.00087 2.12219 A4 2.07171 0.00072 0.00031 0.00102 0.00108 2.07279 A5 2.18589 -0.00021 0.00040 -0.00458 -0.00443 2.18147 A6 2.02553 -0.00051 -0.00072 0.00396 0.00298 2.02851 A7 1.91268 -0.00007 0.00047 -0.00598 -0.00557 1.90711 A8 1.90990 -0.00020 -0.00135 0.00927 0.00794 1.91783 A9 1.96790 -0.00020 0.00040 -0.00763 -0.00727 1.96063 A10 1.85204 0.00050 0.00021 0.00909 0.00930 1.86134 A11 1.91617 0.00020 0.00063 -0.00514 -0.00457 1.91159 A12 1.90152 -0.00019 -0.00040 0.00154 0.00116 1.90268 A13 1.90542 -0.00012 0.00152 -0.02083 -0.01932 1.88611 A14 1.90706 0.00036 -0.00102 0.01532 0.01433 1.92138 A15 2.02517 -0.00044 0.00030 -0.00531 -0.00508 2.02008 A16 1.82723 -0.00005 0.00002 0.00073 0.00081 1.82804 A17 1.89606 0.00033 -0.00033 0.00483 0.00435 1.90042 A18 1.89258 -0.00003 -0.00054 0.00598 0.00540 1.89798 A19 2.00078 -0.00007 -0.00033 0.00362 0.00293 2.00371 A20 2.21643 -0.00005 0.00019 -0.00315 -0.00332 2.21311 A21 2.06596 0.00012 0.00009 -0.00071 -0.00098 2.06498 A22 2.11463 0.00001 0.00007 -0.00084 -0.00091 2.11372 A23 2.13827 0.00001 0.00021 -0.00243 -0.00236 2.13591 A24 2.03029 -0.00002 -0.00030 0.00316 0.00272 2.03300 D1 3.13486 0.00028 -0.00331 0.04741 0.04411 -3.10421 D2 -0.01785 0.00072 -0.00410 0.09177 0.08766 0.06981 D3 -0.00839 0.00031 -0.00120 0.02037 0.01918 0.01079 D4 3.12208 0.00075 -0.00199 0.06473 0.06273 -3.09838 D5 -0.08952 0.00004 0.05789 0.03175 0.08962 0.00010 D6 -2.11359 -0.00041 0.05814 0.01894 0.07707 -2.03652 D7 2.05041 0.00011 0.05933 0.01554 0.07488 2.12529 D8 3.04122 0.00047 0.05713 0.07505 0.13216 -3.10981 D9 1.01715 0.00002 0.05738 0.06224 0.11962 1.13677 D10 -1.10204 0.00054 0.05857 0.05883 0.11743 -0.98461 D11 -1.00833 -0.00023 -0.00045 -0.02828 -0.02868 -1.03701 D12 0.98053 -0.00016 -0.00017 -0.03040 -0.03061 0.94992 D13 3.12603 -0.00024 -0.00148 -0.01395 -0.01548 3.11055 D14 1.12964 -0.00032 0.00090 -0.04500 -0.04402 1.08562 D15 3.11851 -0.00025 0.00118 -0.04712 -0.04595 3.07256 D16 -1.01918 -0.00033 -0.00013 -0.03067 -0.03082 -1.05000 D17 -3.13227 0.00029 0.00127 -0.03609 -0.03476 3.11616 D18 -1.14340 0.00036 0.00155 -0.03820 -0.03668 -1.18009 D19 1.00209 0.00028 0.00024 -0.02175 -0.02155 0.98054 D20 -3.13461 -0.00012 0.00558 -0.06329 -0.05774 3.09084 D21 0.01188 -0.00019 0.00043 -0.00527 -0.00484 0.00705 D22 0.99486 0.00010 0.00360 -0.03566 -0.03204 0.96283 D23 -2.14183 0.00003 -0.00155 0.02237 0.02086 -2.12097 D24 -0.98154 0.00001 0.00402 -0.04200 -0.03801 -1.01955 D25 2.16495 -0.00006 -0.00113 0.01602 0.01489 2.17984 D26 3.13704 0.00010 0.00496 -0.05677 -0.05178 3.08526 D27 -0.00107 -0.00006 0.00180 -0.01988 -0.01806 -0.01913 D28 0.00051 0.00003 -0.00037 0.00316 0.00276 0.00327 D29 -3.13760 -0.00013 -0.00353 0.04004 0.03648 -3.10112 Item Value Threshold Converged? Maximum Force 0.003727 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.258527 0.001800 NO RMS Displacement 0.049622 0.001200 NO Predicted change in Energy=-1.384319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379432 6.339921 -1.223772 2 1 0 -2.523042 5.814564 -2.164293 3 1 0 -2.066883 7.377054 -1.287039 4 6 0 -2.605161 5.747892 -0.048592 5 1 0 -2.479956 6.329838 0.864444 6 6 0 -2.989992 4.298178 0.131280 7 1 0 -3.053102 3.815244 -0.852812 8 1 0 -3.986005 4.230373 0.578026 9 6 0 -1.992226 3.534695 1.014752 10 1 0 -1.003219 3.590526 0.538591 11 1 0 -1.868732 4.050378 1.976846 12 6 0 -2.326573 2.083368 1.280434 13 1 0 -1.584138 1.543275 1.866957 14 6 0 -3.384768 1.409270 0.822435 15 1 0 -3.507830 0.351366 1.029215 16 1 0 -4.144610 1.872563 0.201263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086832 0.000000 3 H 1.085051 1.849063 0.000000 4 C 1.335102 2.118344 2.116048 0.000000 5 H 2.090659 3.072558 2.428203 1.089941 0.000000 6 C 2.525403 2.790542 3.513294 1.510669 2.219304 7 H 2.639211 2.449128 3.721246 2.140689 3.098491 8 H 3.205892 3.488587 4.130750 2.145285 2.599610 9 C 3.609738 3.947898 4.479681 2.530737 2.841355 10 H 3.543876 3.815991 4.336139 2.750496 3.129019 11 H 3.968221 4.548572 4.664653 2.743407 2.609017 12 C 4.938834 5.081985 5.889182 3.908025 4.269553 13 H 5.761328 5.947809 6.649339 4.731873 4.971791 14 C 5.432216 5.391635 6.465381 4.493342 5.003243 15 H 6.497078 6.404283 7.536687 5.576646 6.068427 16 H 5.010376 4.874907 6.068890 4.177381 4.803976 6 7 8 9 10 6 C 0.000000 7 H 1.098019 0.000000 8 H 1.093719 1.757822 0.000000 9 C 1.535892 2.166093 2.156351 0.000000 10 H 2.148008 2.487674 3.050897 1.099083 0.000000 11 H 2.173648 3.076522 2.544001 1.098547 1.740447 12 C 2.581872 2.842178 2.802984 1.512853 2.138486 13 H 3.546617 3.836253 3.827636 2.204210 2.508638 14 C 2.996554 2.950451 2.894796 2.548252 3.241947 15 H 4.080658 3.968281 3.934326 3.525741 4.123827 16 H 2.687313 2.465051 2.392985 2.838522 3.596322 11 12 13 14 15 11 H 0.000000 12 C 2.136291 0.000000 13 H 2.525596 1.089458 0.000000 14 C 3.256760 1.335645 2.085965 0.000000 15 H 4.155399 2.111472 2.413100 1.084926 0.000000 16 H 3.615964 2.124690 3.072293 1.085290 1.845273 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 2.855714 -0.314222 0.353361 2 1 0 2.726323 -1.146771 1.039891 3 1 0 3.857213 0.093747 0.264499 4 6 0 1.839085 0.164128 -0.367849 5 1 0 2.029683 0.977503 -1.067896 6 6 0 0.407794 -0.308556 -0.267374 7 1 0 0.340493 -1.102156 0.488480 8 1 0 0.095218 -0.752719 -1.216710 9 6 0 -0.558482 0.828927 0.095129 10 1 0 -0.246053 1.246187 1.062737 11 1 0 -0.447893 1.658936 -0.615969 12 6 0 -2.020583 0.448655 0.174983 13 1 0 -2.686399 1.254689 0.481443 14 6 0 -2.544450 -0.763004 -0.028478 15 1 0 -3.605936 -0.944148 0.103795 16 1 0 -1.937113 -1.620833 -0.298894 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4291992 1.5203536 1.4198842 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7899564728 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= 140 RedAO= T EigKep= 2.83D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.009425 -0.000451 -0.001214 Ang= -1.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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) = -234.625556159 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001998334 -0.000763954 0.002947186 2 1 0.001851444 -0.000827204 -0.000345288 3 1 -0.000919944 0.000928536 -0.000295629 4 6 0.001080160 -0.002798299 -0.002954600 5 1 0.000494079 -0.000253343 0.001046018 6 6 0.001540305 0.003466333 -0.002573393 7 1 -0.000300636 0.000358794 0.001056503 8 1 -0.003117574 0.000358625 0.001966372 9 6 -0.000539599 -0.002917104 -0.000598851 10 1 0.000921625 -0.001270910 0.000794271 11 1 -0.000719439 0.000928240 0.000909777 12 6 0.000040857 0.000834851 -0.004973405 13 1 -0.000064507 0.000342058 0.001675152 14 6 0.003321499 0.001727123 -0.000183154 15 1 -0.000831929 -0.000198282 0.001140504 16 1 -0.000758010 0.000084537 0.000388537 ------------------------------------------------------------------- Cartesian Forces: Max 0.004973405 RMS 0.001671549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003619926 RMS 0.001110022 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 DE= 3.52D-04 DEPred=-1.38D-04 R=-2.55D+00 Trust test=-2.55D+00 RLast= 3.18D-01 DXMaxT set to 6.00D-01 ITU= -1 0 0 -1 1 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78159. Iteration 1 RMS(Cart)= 0.03878514 RMS(Int)= 0.00108308 Iteration 2 RMS(Cart)= 0.00123351 RMS(Int)= 0.00001864 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00001863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05381 0.00045 0.00125 0.00000 0.00125 2.05507 R2 2.05045 0.00064 0.00094 0.00000 0.00094 2.05139 R3 2.52298 -0.00250 -0.00328 0.00000 -0.00328 2.51970 R4 2.05969 0.00080 0.00151 0.00000 0.00151 2.06120 R5 2.85475 -0.00348 -0.00004 0.00000 -0.00004 2.85471 R6 2.07495 -0.00109 -0.00172 0.00000 -0.00172 2.07323 R7 2.06683 0.00362 0.00759 0.00000 0.00759 2.07442 R8 2.90242 0.00064 -0.00417 0.00000 -0.00417 2.89824 R9 2.07697 0.00042 0.00188 0.00000 0.00188 2.07885 R10 2.07595 0.00115 0.00313 0.00000 0.00313 2.07909 R11 2.85888 -0.00340 -0.00916 0.00000 -0.00916 2.84972 R12 2.05878 0.00069 0.00151 0.00000 0.00151 2.06028 R13 2.52400 -0.00265 -0.00280 0.00000 -0.00280 2.52120 R14 2.05021 0.00051 0.00098 0.00000 0.00098 2.05120 R15 2.05090 0.00034 0.00076 0.00000 0.00076 2.05166 A1 2.03716 -0.00015 -0.00246 0.00000 -0.00245 2.03471 A2 2.12355 -0.00012 0.00200 0.00000 0.00202 2.12557 A3 2.12219 0.00029 0.00068 0.00000 0.00070 2.12289 A4 2.07279 0.00033 -0.00084 0.00000 -0.00080 2.07199 A5 2.18147 0.00064 0.00346 0.00000 0.00350 2.18497 A6 2.02851 -0.00096 -0.00233 0.00000 -0.00229 2.02623 A7 1.90711 0.00034 0.00436 0.00000 0.00437 1.91147 A8 1.91783 -0.00032 -0.00620 0.00000 -0.00620 1.91163 A9 1.96063 -0.00031 0.00568 0.00000 0.00569 1.96632 A10 1.86134 0.00005 -0.00727 0.00000 -0.00727 1.85407 A11 1.91159 0.00007 0.00357 0.00000 0.00358 1.91518 A12 1.90268 0.00018 -0.00091 0.00000 -0.00091 1.90177 A13 1.88611 0.00173 0.01510 0.00000 0.01510 1.90121 A14 1.92138 -0.00123 -0.01120 0.00000 -0.01120 1.91018 A15 2.02008 0.00034 0.00397 0.00000 0.00399 2.02407 A16 1.82804 0.00010 -0.00063 0.00000 -0.00064 1.82740 A17 1.90042 -0.00137 -0.00340 0.00000 -0.00338 1.89704 A18 1.89798 0.00040 -0.00422 0.00000 -0.00421 1.89376 A19 2.00371 -0.00049 -0.00229 0.00000 -0.00222 2.00149 A20 2.21311 0.00030 0.00259 0.00000 0.00266 2.21577 A21 2.06498 0.00025 0.00077 0.00000 0.00083 2.06582 A22 2.11372 0.00000 0.00071 0.00000 0.00074 2.11446 A23 2.13591 0.00032 0.00185 0.00000 0.00187 2.13778 A24 2.03300 -0.00026 -0.00212 0.00000 -0.00210 2.03090 D1 -3.10421 -0.00154 -0.03448 0.00000 -0.03448 -3.13869 D2 0.06981 -0.00197 -0.06851 0.00000 -0.06851 0.00130 D3 0.01079 -0.00080 -0.01499 0.00000 -0.01500 -0.00421 D4 -3.09838 -0.00122 -0.04903 0.00000 -0.04903 3.13578 D5 0.00010 -0.00002 -0.07005 0.00000 -0.07004 -0.06994 D6 -2.03652 -0.00010 -0.06024 0.00000 -0.06024 -2.09675 D7 2.12529 0.00010 -0.05853 0.00000 -0.05853 2.06676 D8 -3.10981 -0.00046 -0.10330 0.00000 -0.10330 3.07008 D9 1.13677 -0.00054 -0.09349 0.00000 -0.09349 1.04327 D10 -0.98461 -0.00033 -0.09178 0.00000 -0.09179 -1.07640 D11 -1.03701 -0.00041 0.02242 0.00000 0.02241 -1.01461 D12 0.94992 0.00001 0.02392 0.00000 0.02393 0.97386 D13 3.11055 -0.00020 0.01210 0.00000 0.01211 3.12266 D14 1.08562 -0.00013 0.03441 0.00000 0.03439 1.12001 D15 3.07256 0.00029 0.03592 0.00000 0.03592 3.10847 D16 -1.05000 0.00007 0.02409 0.00000 0.02409 -1.02591 D17 3.11616 0.00008 0.02717 0.00000 0.02715 -3.13987 D18 -1.18009 0.00050 0.02867 0.00000 0.02868 -1.15141 D19 0.98054 0.00028 0.01685 0.00000 0.01685 0.99739 D20 3.09084 0.00154 0.04513 0.00000 0.04513 3.13597 D21 0.00705 0.00030 0.00378 0.00000 0.00378 0.01083 D22 0.96283 0.00009 0.02504 0.00000 0.02504 0.98786 D23 -2.12097 -0.00115 -0.01630 0.00000 -0.01631 -2.13728 D24 -1.01955 0.00047 0.02971 0.00000 0.02971 -0.98984 D25 2.17984 -0.00077 -0.01164 0.00000 -0.01164 2.16820 D26 3.08526 0.00180 0.04047 0.00000 0.04047 3.12573 D27 -0.01913 -0.00001 0.01411 0.00000 0.01411 -0.00502 D28 0.00327 0.00054 -0.00215 0.00000 -0.00215 0.00112 D29 -3.10112 -0.00127 -0.02851 0.00000 -0.02851 -3.12963 Item Value Threshold Converged? Maximum Force 0.003620 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.202029 0.001800 NO RMS Displacement 0.038790 0.001200 NO Predicted change in Energy=-3.002221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359470 6.331774 -1.219732 2 1 0 -2.416133 5.779824 -2.155032 3 1 0 -2.090817 7.381169 -1.290517 4 6 0 -2.614378 5.752806 -0.045986 5 1 0 -2.545284 6.354502 0.861152 6 6 0 -3.001198 4.305044 0.144824 7 1 0 -3.109766 3.822492 -0.834462 8 1 0 -3.986485 4.248770 0.625519 9 6 0 -1.987033 3.529497 0.994640 10 1 0 -0.999520 3.587720 0.513391 11 1 0 -1.856384 4.036396 1.962335 12 6 0 -2.313714 2.080278 1.253728 13 1 0 -1.576347 1.547909 1.855001 14 6 0 -3.378388 1.407079 0.814110 15 1 0 -3.513186 0.355498 1.046920 16 1 0 -4.147566 1.867749 0.201843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087495 0.000000 3 H 1.085547 1.848654 0.000000 4 C 1.333366 2.118515 2.115310 0.000000 5 H 2.089288 3.073158 2.426986 1.090739 0.000000 6 C 2.526157 2.794032 3.514476 1.510647 2.218391 7 H 2.647240 2.460931 3.729668 2.143179 3.099165 8 H 3.223513 3.541411 4.132393 2.143763 2.562555 9 C 3.590949 3.894680 4.479742 2.533687 2.882727 10 H 3.518951 3.732639 4.339961 2.758309 3.188324 11 H 3.955681 4.506170 4.671563 2.748449 2.657217 12 C 4.918874 5.031578 5.884072 3.907316 4.298457 13 H 5.740438 5.890221 6.647245 4.729949 5.002990 14 C 5.424697 5.372396 6.463516 4.495422 5.017297 15 H 6.494971 6.393695 7.539681 5.579716 6.079424 16 H 5.014548 4.884368 6.070844 4.183988 4.809673 6 7 8 9 10 6 C 0.000000 7 H 1.097108 0.000000 8 H 1.097736 1.755532 0.000000 9 C 1.533685 2.166100 2.156713 0.000000 10 H 2.158034 2.514948 3.061294 1.100079 0.000000 11 H 2.164743 3.072262 2.523788 1.100205 1.742116 12 C 2.579125 2.833645 2.809834 1.508006 2.132507 13 H 3.543543 3.841655 3.822962 2.198994 2.508680 14 C 2.998069 2.936693 2.912139 2.544232 3.241086 15 H 4.083481 3.965147 3.944510 3.522236 4.129217 16 H 2.694034 2.443763 2.423780 2.838633 3.600772 11 12 13 14 15 11 H 0.000000 12 C 2.130181 0.000000 13 H 2.506493 1.090255 0.000000 14 C 3.247803 1.334163 2.085819 0.000000 15 H 4.139081 2.111011 2.413750 1.085446 0.000000 16 H 3.612738 2.124769 3.073499 1.085690 1.844856 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 2.845270 -0.301230 0.375138 2 1 0 2.691666 -1.060003 1.138888 3 1 0 3.859065 0.067358 0.253588 4 6 0 1.842399 0.148676 -0.379646 5 1 0 2.053551 0.908700 -1.132965 6 6 0 0.406757 -0.311667 -0.284417 7 1 0 0.329832 -1.122683 0.450417 8 1 0 0.093658 -0.738326 -1.246162 9 6 0 -0.553657 0.822651 0.093891 10 1 0 -0.238378 1.250993 1.056853 11 1 0 -0.448158 1.647464 -0.626527 12 6 0 -2.012132 0.450295 0.184919 13 1 0 -2.675058 1.270818 0.460470 14 6 0 -2.546148 -0.755600 -0.016657 15 1 0 -3.613647 -0.921649 0.088545 16 1 0 -1.947467 -1.621417 -0.282487 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4027535 1.5212561 1.4266967 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9092162597 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= 140 RedAO= T EigKep= 2.81D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002376 -0.000105 -0.000258 Ang= -0.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.007052 0.000346 0.000956 Ang= 0.82 deg. Keep R1 ints in memory in canonical form, NReq=50194181. 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) = -234.625938472 A.U. after 7 cycles NFock= 7 Conv=0.17D-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 -0.000227667 -0.000402126 0.000671026 2 1 -0.000068251 -0.000209975 0.000061641 3 1 0.000301461 0.000251977 -0.000100356 4 6 -0.001524000 -0.002676312 -0.000609485 5 1 0.000154829 -0.000407411 0.000611455 6 6 0.000204183 0.002927043 -0.002900825 7 1 0.000550767 0.000383608 0.000120069 8 1 -0.000587432 0.000511408 0.001069049 9 6 0.001200968 -0.000919428 0.001054515 10 1 -0.000136255 -0.000229752 0.000172712 11 1 -0.000042604 0.000155164 0.000314111 12 6 -0.000523211 -0.000093641 -0.001335615 13 1 0.000058089 0.000111374 0.000447335 14 6 0.001115668 0.000620883 -0.000007485 15 1 -0.000225753 -0.000084086 0.000309839 16 1 -0.000250792 0.000061274 0.000122015 ------------------------------------------------------------------- Cartesian Forces: Max 0.002927043 RMS 0.000893417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003729687 RMS 0.000582199 Search for a local minimum. Step number 15 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 14 13 15 ITU= 0 -1 0 0 -1 1 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00198 0.00348 0.01066 0.01574 Eigenvalues --- 0.02490 0.02693 0.02801 0.03134 0.03594 Eigenvalues --- 0.03931 0.04403 0.05278 0.09232 0.09888 Eigenvalues --- 0.12729 0.12888 0.13972 0.15934 0.15965 Eigenvalues --- 0.16000 0.16108 0.16229 0.19809 0.21672 Eigenvalues --- 0.21965 0.23864 0.27320 0.29236 0.31476 Eigenvalues --- 0.35367 0.36962 0.37128 0.37225 0.37229 Eigenvalues --- 0.37230 0.37239 0.37275 0.37460 0.37702 Eigenvalues --- 0.53954 0.54598 RFO step: Lambda=-2.70393168D-04 EMin= 1.76668984D-03 Quartic linear search produced a step of -0.00008. Iteration 1 RMS(Cart)= 0.03058517 RMS(Int)= 0.00043987 Iteration 2 RMS(Cart)= 0.00078303 RMS(Int)= 0.00007925 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00007925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05507 0.00006 0.00000 0.00071 0.00071 2.05577 R2 2.05139 0.00032 0.00000 0.00189 0.00189 2.05327 R3 2.51970 -0.00071 0.00000 -0.00289 -0.00289 2.51680 R4 2.06120 0.00029 0.00000 0.00183 0.00183 2.06302 R5 2.85471 -0.00373 0.00000 -0.02193 -0.02193 2.83278 R6 2.07323 -0.00033 0.00000 -0.00163 -0.00163 2.07160 R7 2.07442 0.00097 0.00000 0.00596 0.00596 2.08038 R8 2.89824 0.00158 0.00000 0.00983 0.00983 2.90808 R9 2.07885 -0.00021 0.00000 -0.00074 -0.00074 2.07811 R10 2.07909 0.00034 0.00000 0.00262 0.00262 2.08171 R11 2.84972 -0.00071 0.00000 -0.00541 -0.00541 2.84431 R12 2.06028 0.00023 0.00000 0.00160 0.00160 2.06189 R13 2.52120 -0.00095 0.00000 -0.00353 -0.00353 2.51767 R14 2.05120 0.00018 0.00000 0.00122 0.00122 2.05242 R15 2.05166 0.00013 0.00000 0.00063 0.00063 2.05229 A1 2.03471 0.00008 0.00000 0.00043 0.00040 2.03511 A2 2.12557 -0.00037 0.00000 -0.00432 -0.00436 2.12121 A3 2.12289 0.00029 0.00000 0.00399 0.00395 2.12684 A4 2.07199 0.00066 0.00000 0.00648 0.00624 2.07823 A5 2.18497 -0.00004 0.00000 0.00105 0.00081 2.18578 A6 2.02623 -0.00062 0.00000 -0.00747 -0.00771 2.01852 A7 1.91147 0.00002 0.00000 0.00547 0.00548 1.91696 A8 1.91163 -0.00022 0.00000 -0.01385 -0.01392 1.89771 A9 1.96632 -0.00024 0.00000 -0.00202 -0.00208 1.96424 A10 1.85407 0.00040 0.00000 0.01374 0.01378 1.86785 A11 1.91518 0.00018 0.00000 0.00427 0.00427 1.91945 A12 1.90177 -0.00011 0.00000 -0.00681 -0.00691 1.89486 A13 1.90121 0.00028 0.00000 0.00736 0.00736 1.90857 A14 1.91018 0.00002 0.00000 -0.00473 -0.00474 1.90545 A15 2.02407 -0.00028 0.00000 -0.00042 -0.00043 2.02364 A16 1.82740 -0.00001 0.00000 0.00160 0.00161 1.82900 A17 1.89704 -0.00004 0.00000 -0.00034 -0.00035 1.89669 A18 1.89376 0.00006 0.00000 -0.00326 -0.00327 1.89049 A19 2.00149 -0.00016 0.00000 -0.00233 -0.00254 1.99895 A20 2.21577 0.00001 0.00000 0.00158 0.00137 2.21714 A21 2.06582 0.00016 0.00000 0.00128 0.00107 2.06689 A22 2.11446 0.00000 0.00000 0.00041 0.00031 2.11476 A23 2.13778 0.00007 0.00000 0.00135 0.00125 2.13902 A24 2.03090 -0.00007 0.00000 -0.00152 -0.00162 2.02928 D1 -3.13869 -0.00012 0.00000 -0.01788 -0.01797 3.12652 D2 0.00130 0.00013 0.00000 0.02447 0.02455 0.02585 D3 -0.00421 0.00007 0.00000 -0.00239 -0.00248 -0.00669 D4 3.13578 0.00032 0.00000 0.03996 0.04004 -3.10736 D5 -0.06994 0.00002 0.00000 0.00811 0.00816 -0.06179 D6 -2.09675 -0.00035 0.00000 -0.00367 -0.00356 -2.10032 D7 2.06676 0.00011 0.00000 0.01615 0.01618 2.08294 D8 3.07008 0.00027 0.00000 0.04948 0.04940 3.11948 D9 1.04327 -0.00010 0.00000 0.03770 0.03768 1.08095 D10 -1.07640 0.00035 0.00000 0.05751 0.05742 -1.01898 D11 -1.01461 -0.00027 0.00000 -0.03299 -0.03297 -1.04757 D12 0.97386 -0.00013 0.00000 -0.02965 -0.02964 0.94422 D13 3.12266 -0.00024 0.00000 -0.03814 -0.03813 3.08453 D14 1.12001 -0.00028 0.00000 -0.02427 -0.02426 1.09575 D15 3.10847 -0.00013 0.00000 -0.02093 -0.02093 3.08754 D16 -1.02591 -0.00024 0.00000 -0.02942 -0.02942 -1.05533 D17 -3.13987 0.00025 0.00000 -0.00926 -0.00927 3.13404 D18 -1.15141 0.00039 0.00000 -0.00592 -0.00594 -1.15735 D19 0.99739 0.00028 0.00000 -0.01442 -0.01443 0.98296 D20 3.13597 0.00024 0.00000 0.02990 0.02988 -3.11733 D21 0.01083 -0.00008 0.00000 -0.00929 -0.00928 0.00154 D22 0.98786 0.00010 0.00000 0.02072 0.02071 1.00857 D23 -2.13728 -0.00022 0.00000 -0.01847 -0.01846 -2.15574 D24 -0.98984 0.00011 0.00000 0.02069 0.02068 -0.96916 D25 2.16820 -0.00021 0.00000 -0.01850 -0.01849 2.14971 D26 3.12573 0.00047 0.00000 0.03953 0.03955 -3.11791 D27 -0.00502 -0.00004 0.00000 0.01181 0.01183 0.00681 D28 0.00112 0.00014 0.00000 -0.00092 -0.00094 0.00018 D29 -3.12963 -0.00038 0.00000 -0.02863 -0.02865 3.12490 Item Value Threshold Converged? Maximum Force 0.003730 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.099655 0.001800 NO RMS Displacement 0.030443 0.001200 NO Predicted change in Energy=-1.365565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374646 6.346391 -1.207120 2 1 0 -2.440685 5.813568 -2.153268 3 1 0 -2.084769 7.392370 -1.256951 4 6 0 -2.627846 5.741542 -0.047884 5 1 0 -2.535590 6.311073 0.878909 6 6 0 -2.991745 4.296169 0.112119 7 1 0 -3.080603 3.823723 -0.873097 8 1 0 -3.980983 4.231581 0.590866 9 6 0 -1.978154 3.524705 0.975631 10 1 0 -0.985718 3.574404 0.504554 11 1 0 -1.857585 4.041766 1.940835 12 6 0 -2.309723 2.082370 1.249837 13 1 0 -1.588251 1.564238 1.883498 14 6 0 -3.378705 1.410053 0.825253 15 1 0 -3.534638 0.370827 1.099655 16 1 0 -4.146029 1.863728 0.204898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087869 0.000000 3 H 1.086546 1.850048 0.000000 4 C 1.331834 2.114914 2.117075 0.000000 5 H 2.092527 3.074186 2.436050 1.091706 0.000000 6 C 2.514879 2.781752 3.504771 1.499042 2.203607 7 H 2.640796 2.451085 3.724818 2.136352 3.090870 8 H 3.207100 3.522140 4.123183 2.125785 2.548807 9 C 3.589363 3.904208 4.467060 2.526668 2.843227 10 H 3.541590 3.767599 4.345995 2.774573 3.167270 11 H 3.935514 4.498996 4.637240 2.727185 2.595598 12 C 4.921659 5.051744 5.876282 3.895487 4.250944 13 H 5.747985 5.922747 6.638981 4.718141 4.943590 14 C 5.431953 5.398372 6.465134 4.481959 4.973301 15 H 6.509544 6.434413 7.547037 5.566300 6.027715 16 H 5.022536 4.906157 6.078789 4.172077 4.777728 6 7 8 9 10 6 C 0.000000 7 H 1.096244 0.000000 8 H 1.100891 1.766414 0.000000 9 C 1.538888 2.173155 2.158481 0.000000 10 H 2.167739 2.519648 3.067725 1.099687 0.000000 11 H 2.166850 3.075960 2.523343 1.101593 1.743985 12 C 2.580787 2.851915 2.801153 1.505143 2.129460 13 H 3.545564 3.864091 3.809302 2.195376 2.511035 14 C 2.997993 2.966321 2.894598 2.540848 3.242476 15 H 4.083903 4.002548 3.919632 3.519228 4.136912 16 H 2.694021 2.477657 2.404775 2.837703 3.606074 11 12 13 14 15 11 H 0.000000 12 C 2.126297 0.000000 13 H 2.492784 1.091104 0.000000 14 C 3.237938 1.332294 2.085517 0.000000 15 H 4.122606 2.110060 2.413931 1.086094 0.000000 16 H 3.604761 2.124082 3.074024 1.086024 1.844761 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 2.852343 -0.286511 0.355512 2 1 0 2.721079 -1.043902 1.125308 3 1 0 3.855794 0.110874 0.229992 4 6 0 1.830776 0.136434 -0.386984 5 1 0 2.005248 0.908582 -1.138761 6 6 0 0.411903 -0.327552 -0.250444 7 1 0 0.349472 -1.114461 0.510233 8 1 0 0.093064 -0.775365 -1.204261 9 6 0 -0.552789 0.819327 0.099148 10 1 0 -0.250352 1.271360 1.054925 11 1 0 -0.439204 1.626283 -0.642086 12 6 0 -2.010333 0.452479 0.179424 13 1 0 -2.675799 1.287181 0.405113 14 6 0 -2.546856 -0.751039 -0.017277 15 1 0 -3.620279 -0.904743 0.043883 16 1 0 -1.949292 -1.624627 -0.260610 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5575708 1.5234899 1.4273152 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1526389357 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= 140 RedAO= T EigKep= 2.78D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006593 -0.000595 -0.000522 Ang= 0.76 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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) = -234.625892639 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000745339 0.001146106 -0.001073211 2 1 0.000017129 0.000112873 0.000109597 3 1 -0.000912442 -0.000174911 -0.000048036 4 6 0.003430041 0.001078345 0.000591821 5 1 -0.000595262 0.000344680 -0.000353101 6 6 -0.002284244 -0.001579636 0.001375270 7 1 -0.000294017 -0.000186723 0.000186433 8 1 0.000637356 -0.001231372 -0.000513182 9 6 0.000112565 0.000961330 -0.000164792 10 1 -0.000147265 0.000590333 -0.000281693 11 1 0.000041114 -0.000278822 -0.000477802 12 6 -0.000132734 0.000139348 0.001957143 13 1 0.000171733 -0.000148072 -0.000734638 14 6 -0.001406262 -0.000736028 0.000210619 15 1 0.000333537 0.000046007 -0.000527160 16 1 0.000283413 -0.000083459 -0.000257268 ------------------------------------------------------------------- Cartesian Forces: Max 0.003430041 RMS 0.000901642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003151667 RMS 0.000609191 Search for a local minimum. Step number 16 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 14 13 15 16 DE= 4.58D-05 DEPred=-1.37D-04 R=-3.36D-01 Trust test=-3.36D-01 RLast= 1.49D-01 DXMaxT set to 3.00D-01 ITU= -1 0 -1 0 0 -1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00201 0.00352 0.01418 0.01695 Eigenvalues --- 0.02687 0.02741 0.02836 0.03392 0.03655 Eigenvalues --- 0.03930 0.04476 0.05306 0.09238 0.09965 Eigenvalues --- 0.12700 0.13120 0.14216 0.15882 0.15967 Eigenvalues --- 0.16001 0.16104 0.16192 0.19766 0.21685 Eigenvalues --- 0.21983 0.24341 0.27869 0.30737 0.31811 Eigenvalues --- 0.35375 0.36819 0.37129 0.37225 0.37229 Eigenvalues --- 0.37231 0.37250 0.37264 0.37431 0.37672 Eigenvalues --- 0.54009 0.55197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-6.39874905D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42543 0.57457 Iteration 1 RMS(Cart)= 0.01550510 RMS(Int)= 0.00013788 Iteration 2 RMS(Cart)= 0.00023765 RMS(Int)= 0.00001792 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05577 -0.00015 -0.00041 0.00008 -0.00033 2.05545 R2 2.05327 -0.00041 -0.00108 0.00018 -0.00090 2.05237 R3 2.51680 0.00134 0.00166 -0.00001 0.00165 2.51846 R4 2.06302 -0.00017 -0.00105 0.00041 -0.00064 2.06238 R5 2.83278 0.00315 0.01260 -0.00312 0.00948 2.84226 R6 2.07160 -0.00006 0.00094 -0.00044 0.00050 2.07210 R7 2.08038 -0.00072 -0.00343 0.00094 -0.00248 2.07790 R8 2.90808 -0.00089 -0.00565 0.00207 -0.00358 2.90450 R9 2.07811 0.00001 0.00042 -0.00019 0.00024 2.07835 R10 2.08171 -0.00054 -0.00151 0.00022 -0.00129 2.08042 R11 2.84431 0.00103 0.00311 -0.00048 0.00263 2.84694 R12 2.06189 -0.00024 -0.00092 0.00026 -0.00067 2.06122 R13 2.51767 0.00121 0.00203 -0.00037 0.00166 2.51933 R14 2.05242 -0.00023 -0.00070 0.00015 -0.00055 2.05187 R15 2.05229 -0.00009 -0.00036 0.00020 -0.00016 2.05213 A1 2.03511 -0.00003 -0.00023 -0.00003 -0.00027 2.03484 A2 2.12121 0.00006 0.00250 -0.00110 0.00139 2.12260 A3 2.12684 -0.00002 -0.00227 0.00117 -0.00111 2.12573 A4 2.07823 -0.00061 -0.00358 0.00096 -0.00265 2.07558 A5 2.18578 0.00056 -0.00046 0.00131 0.00082 2.18660 A6 2.01852 0.00008 0.00443 -0.00192 0.00248 2.02100 A7 1.91696 0.00012 -0.00315 0.00067 -0.00249 1.91446 A8 1.89771 0.00119 0.00800 0.00216 0.01019 1.90790 A9 1.96424 -0.00069 0.00120 -0.00253 -0.00131 1.96292 A10 1.86785 -0.00037 -0.00792 0.00239 -0.00555 1.86231 A11 1.91945 0.00013 -0.00246 -0.00018 -0.00265 1.91680 A12 1.89486 -0.00035 0.00397 -0.00226 0.00175 1.89661 A13 1.90857 -0.00057 -0.00423 -0.00049 -0.00471 1.90385 A14 1.90545 0.00024 0.00272 0.00001 0.00274 1.90819 A15 2.02364 -0.00015 0.00025 -0.00063 -0.00038 2.02326 A16 1.82900 -0.00002 -0.00092 0.00008 -0.00085 1.82815 A17 1.89669 0.00052 0.00020 0.00099 0.00119 1.89788 A18 1.89049 0.00001 0.00188 0.00012 0.00200 1.89249 A19 1.99895 0.00005 0.00146 -0.00075 0.00076 1.99971 A20 2.21714 0.00006 -0.00079 0.00053 -0.00020 2.21693 A21 2.06689 -0.00010 -0.00061 0.00022 -0.00035 2.06654 A22 2.11476 0.00004 -0.00018 0.00014 -0.00001 2.11476 A23 2.13902 -0.00008 -0.00072 0.00028 -0.00041 2.13862 A24 2.02928 0.00005 0.00093 -0.00043 0.00053 2.02981 D1 3.12652 0.00038 0.01033 0.00559 0.01594 -3.14072 D2 0.02585 -0.00037 -0.01411 -0.00514 -0.01928 0.00658 D3 -0.00669 -0.00035 0.00143 -0.00044 0.00101 -0.00568 D4 -3.10736 -0.00111 -0.02301 -0.01118 -0.03421 -3.14157 D5 -0.06179 0.00047 -0.00469 0.01445 0.00975 -0.05203 D6 -2.10032 0.00017 0.00205 0.00996 0.01198 -2.08834 D7 2.08294 0.00025 -0.00929 0.01294 0.00364 2.08658 D8 3.11948 -0.00024 -0.02838 0.00399 -0.02438 3.09510 D9 1.08095 -0.00054 -0.02165 -0.00050 -0.02215 1.05880 D10 -1.01898 -0.00047 -0.03299 0.00247 -0.03049 -1.04947 D11 -1.04757 0.00050 0.01894 0.00058 0.01951 -1.02806 D12 0.94422 0.00030 0.01703 0.00042 0.01744 0.96166 D13 3.08453 0.00039 0.02191 0.00012 0.02202 3.10655 D14 1.09575 0.00027 0.01394 -0.00046 0.01348 1.10923 D15 3.08754 0.00006 0.01203 -0.00063 0.01140 3.09894 D16 -1.05533 0.00015 0.01691 -0.00092 0.01598 -1.03935 D17 3.13404 -0.00031 0.00533 0.00100 0.00634 3.14038 D18 -1.15735 -0.00051 0.00341 0.00084 0.00427 -1.15309 D19 0.98296 -0.00042 0.00829 0.00055 0.00885 0.99181 D20 -3.11733 -0.00054 -0.01717 -0.00452 -0.02169 -3.13902 D21 0.00154 0.00004 0.00533 -0.00443 0.00090 0.00244 D22 1.00857 -0.00008 -0.01190 -0.00421 -0.01610 0.99247 D23 -2.15574 0.00049 0.01061 -0.00412 0.00648 -2.14926 D24 -0.96916 -0.00033 -0.01188 -0.00486 -0.01674 -0.98590 D25 2.14971 0.00024 0.01062 -0.00477 0.00585 2.15556 D26 -3.11791 -0.00081 -0.02272 0.00030 -0.02243 -3.14034 D27 0.00681 0.00003 -0.00680 -0.00005 -0.00685 -0.00004 D28 0.00018 -0.00022 0.00054 0.00039 0.00093 0.00112 D29 3.12490 0.00062 0.01646 0.00004 0.01651 3.14142 Item Value Threshold Converged? Maximum Force 0.003152 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.054102 0.001800 NO RMS Displacement 0.015552 0.001200 NO Predicted change in Energy=-1.138773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.367079 6.339926 -1.214728 2 1 0 -2.432854 5.798698 -2.155914 3 1 0 -2.096062 7.389867 -1.275679 4 6 0 -2.614006 5.745051 -0.047995 5 1 0 -2.535818 6.330315 0.869845 6 6 0 -2.994398 4.300488 0.127321 7 1 0 -3.090215 3.821880 -0.854555 8 1 0 -3.982429 4.240097 0.606085 9 6 0 -1.982669 3.526937 0.987772 10 1 0 -0.991585 3.581910 0.514146 11 1 0 -1.859952 4.038858 1.954664 12 6 0 -2.312938 2.081141 1.252815 13 1 0 -1.581949 1.554128 1.867348 14 6 0 -3.380093 1.409203 0.820351 15 1 0 -3.524746 0.362682 1.071025 16 1 0 -4.148873 1.867326 0.205236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087697 0.000000 3 H 1.086067 1.849341 0.000000 4 C 1.332709 2.116368 2.116812 0.000000 5 H 2.091413 3.073830 2.432963 1.091365 0.000000 6 C 2.520701 2.788032 3.509941 1.504060 2.209488 7 H 2.644467 2.456312 3.727763 2.139136 3.094052 8 H 3.214654 3.529739 4.125587 2.136654 2.555634 9 C 3.593283 3.904654 4.478649 2.528128 2.859862 10 H 3.533786 3.757742 4.350159 2.761781 3.172524 11 H 3.949322 4.508004 4.660486 2.736848 2.623815 12 C 4.922291 5.045199 5.884122 3.899613 4.272215 13 H 5.746259 5.909911 6.648217 4.722025 4.971603 14 C 5.429528 5.387308 6.466098 4.487817 4.993255 15 H 6.503254 6.415266 7.545164 5.572392 6.052363 16 H 5.019486 4.896472 6.074998 4.178121 4.791860 6 7 8 9 10 6 C 0.000000 7 H 1.096506 0.000000 8 H 1.099577 1.761937 0.000000 9 C 1.536994 2.169750 2.157156 0.000000 10 H 2.162694 2.516977 3.063790 1.099814 0.000000 11 H 2.166703 3.074465 2.522711 1.100910 1.742973 12 C 2.580043 2.841714 2.804737 1.506536 2.131645 13 H 3.544742 3.850496 3.816742 2.196863 2.508303 14 C 2.998096 2.951330 2.902185 2.542759 3.243361 15 H 4.083890 3.982804 3.931919 3.521000 4.134059 16 H 2.694283 2.462558 2.412141 2.838857 3.606063 11 12 13 14 15 11 H 0.000000 12 C 2.128483 0.000000 13 H 2.501757 1.090752 0.000000 14 C 3.242311 1.333172 2.085792 0.000000 15 H 4.131177 2.110599 2.414153 1.085803 0.000000 16 H 3.607659 2.124569 3.074054 1.085940 1.844744 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 2.850418 -0.295551 0.363143 2 1 0 2.709394 -1.058099 1.125847 3 1 0 3.860658 0.081569 0.233766 4 6 0 1.835422 0.146743 -0.378659 5 1 0 2.026892 0.912569 -1.132269 6 6 0 0.409731 -0.319109 -0.266477 7 1 0 0.339625 -1.117092 0.482279 8 1 0 0.093454 -0.756129 -1.224627 9 6 0 -0.554233 0.821862 0.095891 10 1 0 -0.244679 1.263319 1.054475 11 1 0 -0.445636 1.636997 -0.636068 12 6 0 -2.011673 0.450313 0.182315 13 1 0 -2.676067 1.276647 0.438230 14 6 0 -2.546212 -0.754388 -0.018460 15 1 0 -3.616462 -0.915786 0.068054 16 1 0 -1.947894 -1.623207 -0.276207 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4875802 1.5223053 1.4263105 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0283228366 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= 140 RedAO= T EigKep= 2.79D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004114 0.000237 0.000151 Ang= -0.47 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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) = -234.626004649 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024250 0.000217955 -0.000173680 2 1 0.000050241 -0.000037792 0.000066617 3 1 0.000041705 -0.000093479 0.000024994 4 6 -0.000230764 -0.000004740 0.000056988 5 1 0.000078709 -0.000042690 0.000015335 6 6 -0.000161101 0.000078588 -0.000295716 7 1 0.000011620 0.000014343 0.000106252 8 1 0.000136610 -0.000014151 0.000027439 9 6 0.000308087 0.000006865 0.000213886 10 1 -0.000097824 0.000038066 -0.000021025 11 1 -0.000043864 -0.000035158 -0.000102244 12 6 0.000052401 -0.000042235 0.000241363 13 1 -0.000001827 -0.000018693 -0.000079039 14 6 -0.000209354 -0.000099543 -0.000019980 15 1 0.000039151 0.000033136 -0.000043606 16 1 0.000050460 -0.000000470 -0.000017584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308087 RMS 0.000112735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219017 RMS 0.000060840 Search for a local minimum. Step number 17 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 14 13 15 16 17 DE= -1.12D-04 DEPred=-1.14D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 9.04D-02 DXNew= 5.0454D-01 2.7133D-01 Trust test= 9.84D-01 RLast= 9.04D-02 DXMaxT set to 3.00D-01 ITU= 1 -1 0 -1 0 0 -1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00204 0.00352 0.01544 0.01686 Eigenvalues --- 0.02702 0.02808 0.03074 0.03414 0.03645 Eigenvalues --- 0.03972 0.04452 0.05285 0.09071 0.09885 Eigenvalues --- 0.12725 0.13110 0.14237 0.15807 0.15965 Eigenvalues --- 0.16001 0.16112 0.16166 0.19837 0.21732 Eigenvalues --- 0.21954 0.24050 0.27820 0.30847 0.31671 Eigenvalues --- 0.35313 0.36956 0.37129 0.37224 0.37225 Eigenvalues --- 0.37230 0.37235 0.37272 0.37401 0.37694 Eigenvalues --- 0.53994 0.54992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-6.87764322D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83094 0.07118 0.09788 Iteration 1 RMS(Cart)= 0.00252372 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05545 -0.00004 -0.00001 -0.00012 -0.00014 2.05531 R2 2.05237 -0.00008 -0.00003 -0.00019 -0.00022 2.05215 R3 2.51846 0.00012 0.00000 0.00026 0.00026 2.51872 R4 2.06238 0.00000 -0.00007 -0.00001 -0.00008 2.06231 R5 2.84226 0.00002 0.00054 -0.00028 0.00026 2.84252 R6 2.07210 -0.00010 0.00008 -0.00037 -0.00029 2.07180 R7 2.07790 -0.00011 -0.00016 -0.00025 -0.00041 2.07749 R8 2.90450 0.00022 -0.00036 0.00110 0.00074 2.90524 R9 2.07835 -0.00008 0.00003 -0.00028 -0.00024 2.07810 R10 2.08042 -0.00011 -0.00004 -0.00034 -0.00038 2.08004 R11 2.84694 0.00015 0.00008 0.00053 0.00061 2.84755 R12 2.06122 -0.00004 -0.00004 -0.00010 -0.00014 2.06108 R13 2.51933 0.00016 0.00007 0.00023 0.00029 2.51962 R14 2.05187 -0.00005 -0.00003 -0.00011 -0.00014 2.05173 R15 2.05213 -0.00003 -0.00003 -0.00007 -0.00010 2.05202 A1 2.03484 0.00005 0.00001 0.00038 0.00039 2.03523 A2 2.12260 -0.00006 0.00019 -0.00059 -0.00040 2.12220 A3 2.12573 0.00001 -0.00020 0.00022 0.00003 2.12575 A4 2.07558 0.00000 -0.00016 0.00017 0.00002 2.07560 A5 2.18660 0.00005 -0.00022 0.00022 0.00001 2.18661 A6 2.02100 -0.00005 0.00034 -0.00040 -0.00006 2.02094 A7 1.91446 0.00002 -0.00012 0.00052 0.00041 1.91487 A8 1.90790 0.00001 -0.00036 0.00057 0.00021 1.90811 A9 1.96292 0.00004 0.00043 -0.00062 -0.00019 1.96273 A10 1.86231 0.00003 -0.00041 0.00082 0.00041 1.86271 A11 1.91680 -0.00002 0.00003 -0.00019 -0.00016 1.91664 A12 1.89661 -0.00007 0.00038 -0.00104 -0.00065 1.89596 A13 1.90385 -0.00005 0.00008 -0.00067 -0.00059 1.90326 A14 1.90819 0.00000 0.00000 -0.00005 -0.00005 1.90814 A15 2.02326 -0.00005 0.00011 -0.00049 -0.00038 2.02288 A16 1.82815 0.00002 -0.00001 0.00048 0.00046 1.82862 A17 1.89788 0.00006 -0.00017 0.00045 0.00029 1.89816 A18 1.89249 0.00003 -0.00002 0.00038 0.00036 1.89285 A19 1.99971 0.00006 0.00012 0.00024 0.00037 2.00008 A20 2.21693 -0.00007 -0.00010 -0.00031 -0.00040 2.21653 A21 2.06654 0.00001 -0.00005 0.00007 0.00003 2.06657 A22 2.11476 0.00000 -0.00003 -0.00004 -0.00006 2.11469 A23 2.13862 -0.00003 -0.00005 -0.00016 -0.00020 2.13841 A24 2.02981 0.00002 0.00007 0.00020 0.00027 2.03008 D1 -3.14072 -0.00009 -0.00094 -0.00295 -0.00389 3.13858 D2 0.00658 -0.00002 0.00086 -0.00039 0.00046 0.00704 D3 -0.00568 0.00002 0.00007 -0.00062 -0.00054 -0.00622 D4 -3.14157 0.00009 0.00186 0.00195 0.00381 -3.13776 D5 -0.05203 -0.00003 -0.00245 -0.00274 -0.00519 -0.05722 D6 -2.08834 -0.00008 -0.00168 -0.00436 -0.00604 -2.09438 D7 2.08658 -0.00001 -0.00220 -0.00304 -0.00524 2.08134 D8 3.09510 0.00004 -0.00071 -0.00025 -0.00097 3.09414 D9 1.05880 -0.00001 0.00006 -0.00187 -0.00181 1.05699 D10 -1.04947 0.00006 -0.00047 -0.00055 -0.00101 -1.05048 D11 -1.02806 -0.00001 -0.00007 -0.00018 -0.00025 -1.02832 D12 0.96166 -0.00002 -0.00005 0.00000 -0.00004 0.96161 D13 3.10655 -0.00002 0.00001 0.00011 0.00012 3.10667 D14 1.10923 0.00002 0.00010 -0.00008 0.00002 1.10925 D15 3.09894 0.00002 0.00012 0.00011 0.00023 3.09917 D16 -1.03935 0.00001 0.00018 0.00022 0.00039 -1.03895 D17 3.14038 0.00000 -0.00016 0.00021 0.00005 3.14043 D18 -1.15309 0.00000 -0.00014 0.00040 0.00026 -1.15283 D19 0.99181 -0.00001 -0.00008 0.00050 0.00042 0.99223 D20 -3.13902 -0.00004 0.00074 -0.00339 -0.00265 3.14152 D21 0.00244 0.00001 0.00076 -0.00109 -0.00033 0.00211 D22 0.99247 0.00001 0.00070 -0.00252 -0.00182 0.99064 D23 -2.14926 0.00006 0.00071 -0.00021 0.00050 -2.14876 D24 -0.98590 -0.00005 0.00081 -0.00350 -0.00270 -0.98860 D25 2.15556 0.00000 0.00082 -0.00120 -0.00038 2.15519 D26 -3.14034 -0.00007 -0.00008 -0.00208 -0.00216 3.14068 D27 -0.00004 0.00001 0.00000 -0.00050 -0.00050 -0.00054 D28 0.00112 -0.00001 -0.00007 0.00030 0.00024 0.00135 D29 3.14142 0.00006 0.00001 0.00189 0.00190 -3.13987 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.009642 0.001800 NO RMS Displacement 0.002524 0.001200 NO Predicted change in Energy=-1.421610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365915 6.339241 -1.214543 2 1 0 -2.427752 5.796479 -2.155027 3 1 0 -2.092503 7.388439 -1.275506 4 6 0 -2.616923 5.745551 -0.047919 5 1 0 -2.539149 6.331034 0.869769 6 6 0 -2.996386 4.300646 0.127784 7 1 0 -3.092933 3.821653 -0.853660 8 1 0 -3.983353 4.239487 0.608147 9 6 0 -1.982986 3.527700 0.987512 10 1 0 -0.992839 3.583454 0.512321 11 1 0 -1.859676 4.039772 1.954019 12 6 0 -2.312439 2.081398 1.252650 13 1 0 -1.579644 1.553624 1.864237 14 6 0 -3.380130 1.409499 0.820968 15 1 0 -3.523371 0.362397 1.069697 16 1 0 -4.149670 1.868131 0.207283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087624 0.000000 3 H 1.085949 1.849401 0.000000 4 C 1.332848 2.116196 2.116853 0.000000 5 H 2.091514 3.073687 2.433064 1.091325 0.000000 6 C 2.520954 2.787847 3.510084 1.504199 2.209544 7 H 2.645192 2.456819 3.728374 2.139436 3.094168 8 H 3.216718 3.532599 4.127876 2.136770 2.555140 9 C 3.591719 3.901375 4.476444 2.528410 2.860396 10 H 3.530122 3.751160 4.345515 2.761555 3.173018 11 H 3.947609 4.504774 4.658069 2.736944 2.624341 12 C 4.921293 5.042558 5.882569 3.900027 4.272868 13 H 5.744496 5.905556 6.645756 4.722769 4.973255 14 C 5.429024 5.386017 6.465362 4.487628 4.993109 15 H 6.502316 6.413149 7.544045 5.572168 6.052544 16 H 5.019382 4.896676 6.074899 4.177180 4.790633 6 7 8 9 10 6 C 0.000000 7 H 1.096352 0.000000 8 H 1.099360 1.761906 0.000000 9 C 1.537386 2.169862 2.156855 0.000000 10 H 2.162507 2.516552 3.063126 1.099685 0.000000 11 H 2.166863 3.074338 2.522154 1.100709 1.743023 12 C 2.580342 2.841513 2.804404 1.506859 2.132042 13 H 3.545216 3.849800 3.816993 2.197341 2.508431 14 C 2.997748 2.950483 2.901380 2.542936 3.243532 15 H 4.083468 3.981335 3.931467 3.521175 4.133941 16 H 2.693234 2.461411 2.410743 2.838563 3.605685 11 12 13 14 15 11 H 0.000000 12 C 2.128882 0.000000 13 H 2.503479 1.090676 0.000000 14 C 3.242517 1.333327 2.085889 0.000000 15 H 4.131947 2.110638 2.414206 1.085728 0.000000 16 H 3.607101 2.124545 3.073995 1.085885 1.844788 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 2.849715 -0.294207 0.364903 2 1 0 2.707239 -1.052685 1.131282 3 1 0 3.859489 0.084295 0.236921 4 6 0 1.835590 0.144317 -0.380570 5 1 0 2.027364 0.908775 -1.135433 6 6 0 0.409475 -0.320434 -0.267353 7 1 0 0.338714 -1.117764 0.481810 8 1 0 0.091970 -0.757047 -1.225033 9 6 0 -0.553470 0.821973 0.094863 10 1 0 -0.242679 1.263144 1.053030 11 1 0 -0.444461 1.636357 -0.637569 12 6 0 -2.011375 0.451190 0.182371 13 1 0 -2.675155 1.277201 0.440587 14 6 0 -2.546286 -0.753631 -0.017724 15 1 0 -3.616225 -0.915166 0.071393 16 1 0 -1.948150 -1.622371 -0.275927 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4800734 1.5224515 1.4267962 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0248466066 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= 140 RedAO= T EigKep= 2.79D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000749 0.000004 0.000083 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=50194181. 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) = -234.626005768 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053506 0.000010664 0.000029597 2 1 -0.000040658 -0.000005073 -0.000001765 3 1 -0.000017058 -0.000005353 0.000002640 4 6 0.000037138 -0.000092822 -0.000047971 5 1 -0.000040776 0.000000916 0.000024391 6 6 -0.000049338 0.000133903 -0.000100527 7 1 0.000003559 0.000000613 0.000023797 8 1 -0.000005619 -0.000006276 0.000025386 9 6 0.000093862 -0.000067541 0.000061261 10 1 -0.000015276 -0.000001834 -0.000000687 11 1 -0.000013448 0.000009112 -0.000006124 12 6 -0.000021831 0.000014279 -0.000020367 13 1 0.000001036 0.000000581 0.000007251 14 6 0.000019373 0.000008560 -0.000000084 15 1 -0.000002634 -0.000000287 0.000003194 16 1 -0.000001834 0.000000557 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133903 RMS 0.000038585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090753 RMS 0.000019620 Search for a local minimum. Step number 18 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 14 13 15 16 17 18 DE= -1.12D-06 DEPred=-1.42D-06 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 5.0454D-01 3.7670D-02 Trust test= 7.87D-01 RLast= 1.26D-02 DXMaxT set to 3.00D-01 ITU= 1 1 -1 0 -1 0 0 -1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00212 0.00353 0.01675 0.01681 Eigenvalues --- 0.02749 0.02960 0.03388 0.03524 0.03607 Eigenvalues --- 0.03939 0.04362 0.05295 0.08714 0.09781 Eigenvalues --- 0.12728 0.13121 0.14337 0.15647 0.15966 Eigenvalues --- 0.16001 0.16115 0.16125 0.19889 0.21686 Eigenvalues --- 0.21909 0.23668 0.27177 0.31266 0.31721 Eigenvalues --- 0.35217 0.36917 0.37113 0.37156 0.37227 Eigenvalues --- 0.37229 0.37237 0.37272 0.37369 0.37699 Eigenvalues --- 0.54015 0.55416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-6.75687441D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96080 0.09959 -0.02112 -0.03927 Iteration 1 RMS(Cart)= 0.00075582 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05531 0.00001 0.00001 0.00001 0.00002 2.05533 R2 2.05215 -0.00001 0.00003 -0.00006 -0.00003 2.05211 R3 2.51872 -0.00003 -0.00002 -0.00002 -0.00005 2.51867 R4 2.06231 0.00002 0.00004 0.00003 0.00007 2.06237 R5 2.84252 -0.00009 -0.00030 -0.00004 -0.00034 2.84219 R6 2.07180 -0.00002 -0.00002 -0.00005 -0.00007 2.07173 R7 2.07749 0.00002 0.00010 -0.00006 0.00004 2.07753 R8 2.90524 0.00008 0.00014 0.00026 0.00040 2.90564 R9 2.07810 -0.00001 0.00000 -0.00003 -0.00003 2.07807 R10 2.08004 0.00000 0.00004 -0.00006 -0.00002 2.08002 R11 2.84755 -0.00002 -0.00008 0.00001 -0.00007 2.84748 R12 2.06108 0.00000 0.00003 -0.00001 0.00002 2.06110 R13 2.51962 -0.00002 -0.00005 0.00003 -0.00002 2.51960 R14 2.05173 0.00000 0.00002 -0.00001 0.00001 2.05173 R15 2.05202 0.00000 0.00002 -0.00001 0.00001 2.05203 A1 2.03523 0.00001 -0.00002 0.00010 0.00009 2.03532 A2 2.12220 -0.00002 -0.00007 -0.00009 -0.00016 2.12204 A3 2.12575 0.00000 0.00009 -0.00002 0.00007 2.12582 A4 2.07560 0.00001 0.00008 0.00001 0.00009 2.07569 A5 2.18661 0.00002 0.00008 0.00010 0.00018 2.18679 A6 2.02094 -0.00004 -0.00015 -0.00011 -0.00027 2.02067 A7 1.91487 0.00001 0.00005 0.00023 0.00028 1.91515 A8 1.90811 0.00001 0.00006 -0.00006 0.00000 1.90811 A9 1.96273 -0.00001 -0.00015 0.00009 -0.00006 1.96267 A10 1.86271 0.00000 0.00019 -0.00004 0.00015 1.86286 A11 1.91664 0.00000 0.00001 -0.00001 0.00000 1.91664 A12 1.89596 -0.00001 -0.00014 -0.00022 -0.00036 1.89560 A13 1.90326 0.00001 0.00003 -0.00002 0.00001 1.90327 A14 1.90814 -0.00001 -0.00002 -0.00018 -0.00020 1.90794 A15 2.02288 -0.00002 -0.00003 -0.00006 -0.00008 2.02280 A16 1.82862 0.00000 -0.00001 0.00013 0.00012 1.82874 A17 1.89816 0.00001 0.00005 0.00008 0.00013 1.89829 A18 1.89285 0.00001 -0.00002 0.00007 0.00005 1.89290 A19 2.00008 0.00000 -0.00007 0.00004 -0.00003 2.00005 A20 2.21653 0.00000 0.00006 -0.00004 0.00001 2.21654 A21 2.06657 0.00000 0.00002 0.00000 0.00002 2.06659 A22 2.11469 0.00000 0.00001 0.00000 0.00001 2.11471 A23 2.13841 0.00000 0.00003 -0.00004 0.00000 2.13841 A24 2.03008 0.00000 -0.00004 0.00004 -0.00001 2.03007 D1 3.13858 0.00004 0.00041 0.00101 0.00142 3.14000 D2 0.00704 0.00002 -0.00022 0.00085 0.00063 0.00767 D3 -0.00622 0.00000 -0.00002 0.00027 0.00025 -0.00597 D4 -3.13776 -0.00002 -0.00064 0.00010 -0.00054 -3.13830 D5 -0.05722 0.00001 0.00111 -0.00102 0.00009 -0.05713 D6 -2.09438 0.00000 0.00082 -0.00107 -0.00025 -2.09463 D7 2.08134 0.00002 0.00106 -0.00081 0.00025 2.08159 D8 3.09414 0.00000 0.00051 -0.00118 -0.00068 3.09346 D9 1.05699 -0.00002 0.00021 -0.00123 -0.00102 1.05597 D10 -1.05048 0.00000 0.00045 -0.00097 -0.00052 -1.05100 D11 -1.02832 -0.00001 -0.00011 -0.00071 -0.00081 -1.02913 D12 0.96161 0.00000 -0.00011 -0.00066 -0.00077 0.96084 D13 3.10667 -0.00001 -0.00017 -0.00076 -0.00093 3.10574 D14 1.10925 0.00000 -0.00014 -0.00035 -0.00049 1.10875 D15 3.09917 0.00000 -0.00014 -0.00031 -0.00045 3.09872 D16 -1.03895 0.00000 -0.00021 -0.00041 -0.00061 -1.03957 D17 3.14043 0.00000 0.00002 -0.00054 -0.00052 3.13991 D18 -1.15283 0.00000 0.00001 -0.00049 -0.00048 -1.15331 D19 0.99223 0.00000 -0.00005 -0.00059 -0.00064 0.99159 D20 3.14152 0.00001 -0.00003 0.00140 0.00136 -3.14031 D21 0.00211 0.00001 -0.00030 0.00166 0.00136 0.00348 D22 0.99064 0.00001 -0.00009 0.00140 0.00131 0.99195 D23 -2.14876 0.00001 -0.00035 0.00166 0.00131 -2.14745 D24 -0.98860 -0.00001 -0.00009 0.00117 0.00107 -0.98752 D25 2.15519 -0.00001 -0.00036 0.00143 0.00107 2.15626 D26 3.14068 0.00000 0.00028 -0.00028 0.00000 3.14068 D27 -0.00054 0.00000 0.00007 -0.00009 -0.00002 -0.00056 D28 0.00135 0.00000 0.00001 -0.00001 0.00000 0.00136 D29 -3.13987 0.00000 -0.00020 0.00018 -0.00002 -3.13989 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002832 0.001800 NO RMS Displacement 0.000756 0.001200 YES Predicted change in Energy=-1.242706D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365869 6.339504 -1.214372 2 1 0 -2.428441 5.797128 -2.155044 3 1 0 -2.092947 7.388828 -1.275051 4 6 0 -2.616716 5.745340 -0.047983 5 1 0 -2.539570 6.330571 0.869961 6 6 0 -2.996121 4.300568 0.127420 7 1 0 -3.092826 3.821537 -0.853948 8 1 0 -3.982907 4.239305 0.608187 9 6 0 -1.982569 3.527461 0.987204 10 1 0 -0.992583 3.582641 0.511648 11 1 0 -1.858892 4.039992 1.953411 12 6 0 -2.312660 2.081480 1.253089 13 1 0 -1.580544 1.553967 1.865736 14 6 0 -3.380130 1.409556 0.820939 15 1 0 -3.523892 0.362674 1.070302 16 1 0 -4.149002 1.867955 0.206236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087635 0.000000 3 H 1.085932 1.849447 0.000000 4 C 1.332824 2.116090 2.116856 0.000000 5 H 2.091577 3.073689 2.433198 1.091360 0.000000 6 C 2.520890 2.787758 3.509985 1.504022 2.209235 7 H 2.645474 2.457076 3.728626 2.139458 3.094060 8 H 3.216733 3.532510 4.127715 2.136628 2.554436 9 C 3.591858 3.901783 4.476621 2.528387 2.860318 10 H 3.530631 3.751918 4.346280 2.761931 3.173748 11 H 3.947104 4.504588 4.657514 2.736436 2.623725 12 C 4.921582 5.043295 5.882831 3.899886 4.272359 13 H 5.745012 5.906777 6.646254 4.722666 4.972649 14 C 5.429144 5.386370 6.465424 4.487411 4.992528 15 H 6.502558 6.413749 7.544211 5.571950 6.051845 16 H 5.019207 4.896363 6.074669 4.176918 4.790171 6 7 8 9 10 6 C 0.000000 7 H 1.096315 0.000000 8 H 1.099381 1.761991 0.000000 9 C 1.537598 2.170021 2.156786 0.000000 10 H 2.162686 2.516534 3.063097 1.099668 0.000000 11 H 2.166894 3.074342 2.522061 1.100700 1.743084 12 C 2.580426 2.841841 2.803896 1.506823 2.132093 13 H 3.545337 3.850396 3.816256 2.197298 2.508937 14 C 2.997729 2.950499 2.901049 2.542900 3.243199 15 H 4.083452 3.981494 3.930969 3.521144 4.133740 16 H 2.693130 2.460889 2.410903 2.838538 3.605052 11 12 13 14 15 11 H 0.000000 12 C 2.128879 0.000000 13 H 2.503095 1.090687 0.000000 14 C 3.242816 1.333314 2.085896 0.000000 15 H 4.132164 2.110637 2.414227 1.085731 0.000000 16 H 3.607626 2.124534 3.074004 1.085889 1.844789 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 2.849911 -0.294005 0.364575 2 1 0 2.707843 -1.053083 1.130452 3 1 0 3.859642 0.084364 0.236011 4 6 0 1.835422 0.144384 -0.380439 5 1 0 2.026780 0.908504 -1.135799 6 6 0 0.409562 -0.320518 -0.266992 7 1 0 0.338762 -1.117938 0.482016 8 1 0 0.091800 -0.756751 -1.224784 9 6 0 -0.553551 0.821981 0.095388 10 1 0 -0.243141 1.262672 1.053880 11 1 0 -0.444013 1.636552 -0.636743 12 6 0 -2.011489 0.451239 0.181903 13 1 0 -2.675497 1.277460 0.438906 14 6 0 -2.546208 -0.753730 -0.017728 15 1 0 -3.616224 -0.915223 0.070575 16 1 0 -1.947835 -1.622659 -0.274761 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4819645 1.5224490 1.4267369 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0256565016 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= 140 RedAO= T EigKep= 2.79D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000006 -0.000017 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=50194181. 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) = -234.626005892 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008316 0.000005564 -0.000005092 2 1 0.000006700 -0.000002231 0.000000611 3 1 -0.000002836 -0.000000442 0.000002344 4 6 0.000007048 -0.000006772 -0.000001346 5 1 0.000004210 -0.000002790 0.000000650 6 6 -0.000009601 0.000008244 0.000000941 7 1 -0.000000031 0.000000081 0.000002510 8 1 -0.000004559 -0.000002609 -0.000000049 9 6 0.000013602 -0.000004892 0.000009395 10 1 -0.000004632 -0.000001396 0.000001644 11 1 -0.000003627 0.000003060 -0.000004191 12 6 0.000003269 0.000005067 -0.000008315 13 1 -0.000002585 -0.000001686 -0.000000986 14 6 0.000002416 0.000000457 -0.000002972 15 1 -0.000000839 0.000001484 0.000002134 16 1 -0.000000219 -0.000001136 0.000002721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013602 RMS 0.000004607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006898 RMS 0.000002796 Search for a local minimum. Step number 19 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 14 13 15 16 17 18 19 DE= -1.24D-07 DEPred=-1.24D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 4.33D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 -1 0 -1 0 0 -1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00212 0.00353 0.01669 0.01679 Eigenvalues --- 0.02746 0.03042 0.03388 0.03584 0.03747 Eigenvalues --- 0.03986 0.04311 0.05301 0.08305 0.09708 Eigenvalues --- 0.12671 0.13124 0.14334 0.15531 0.15976 Eigenvalues --- 0.15992 0.16066 0.16127 0.19597 0.21354 Eigenvalues --- 0.21920 0.23458 0.26725 0.31052 0.31656 Eigenvalues --- 0.35209 0.36829 0.37101 0.37146 0.37226 Eigenvalues --- 0.37229 0.37244 0.37278 0.37359 0.37700 Eigenvalues --- 0.54036 0.55409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.67769220D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85913 0.14600 0.01257 -0.00665 -0.01104 Iteration 1 RMS(Cart)= 0.00019575 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05533 0.00000 0.00000 0.00000 0.00000 2.05533 R2 2.05211 0.00000 0.00001 -0.00001 -0.00001 2.05211 R3 2.51867 0.00000 0.00001 0.00000 0.00000 2.51868 R4 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R5 2.84219 0.00000 -0.00003 0.00000 -0.00002 2.84217 R6 2.07173 0.00000 0.00000 -0.00001 -0.00001 2.07172 R7 2.07753 0.00000 0.00001 0.00000 0.00001 2.07754 R8 2.90564 0.00000 -0.00001 0.00003 0.00003 2.90566 R9 2.07807 -0.00001 0.00000 -0.00002 -0.00002 2.07805 R10 2.08002 0.00000 0.00001 -0.00001 -0.00001 2.08001 R11 2.84748 -0.00001 0.00000 -0.00001 -0.00001 2.84747 R12 2.06110 0.00000 0.00000 -0.00001 -0.00001 2.06110 R13 2.51960 0.00000 0.00000 0.00000 0.00000 2.51960 R14 2.05173 0.00000 0.00000 -0.00001 0.00000 2.05173 R15 2.05203 0.00000 0.00000 -0.00001 -0.00001 2.05203 A1 2.03532 0.00000 -0.00001 0.00003 0.00002 2.03533 A2 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A3 2.12582 0.00000 0.00001 -0.00003 -0.00002 2.12581 A4 2.07569 0.00000 0.00001 0.00000 0.00000 2.07569 A5 2.18679 0.00000 0.00000 0.00002 0.00002 2.18681 A6 2.02067 0.00000 0.00000 -0.00002 -0.00002 2.02065 A7 1.91515 0.00000 -0.00002 0.00003 0.00000 1.91516 A8 1.90811 0.00000 0.00003 0.00000 0.00003 1.90814 A9 1.96267 -0.00001 -0.00004 0.00001 -0.00003 1.96264 A10 1.86286 0.00000 0.00003 -0.00004 0.00000 1.86286 A11 1.91664 0.00000 0.00000 -0.00001 -0.00001 1.91663 A12 1.89560 0.00000 0.00000 0.00001 0.00002 1.89561 A13 1.90327 0.00000 -0.00001 0.00002 0.00001 1.90328 A14 1.90794 0.00000 0.00002 -0.00006 -0.00004 1.90790 A15 2.02280 -0.00001 0.00000 -0.00003 -0.00003 2.02276 A16 1.82874 0.00000 -0.00001 0.00004 0.00003 1.82877 A17 1.89829 0.00000 0.00000 -0.00001 -0.00001 1.89829 A18 1.89290 0.00001 -0.00001 0.00005 0.00004 1.89294 A19 2.00005 0.00000 -0.00001 0.00003 0.00002 2.00007 A20 2.21654 0.00000 0.00001 -0.00001 0.00000 2.21654 A21 2.06659 0.00000 0.00000 -0.00002 -0.00002 2.06657 A22 2.11471 0.00000 0.00000 -0.00001 -0.00001 2.11470 A23 2.13841 0.00000 0.00001 0.00000 0.00001 2.13842 A24 2.03007 0.00000 -0.00001 0.00001 0.00000 2.03007 D1 3.14000 -0.00001 -0.00014 -0.00003 -0.00017 3.13983 D2 0.00767 -0.00001 -0.00016 -0.00007 -0.00022 0.00745 D3 -0.00597 0.00000 -0.00005 0.00001 -0.00004 -0.00601 D4 -3.13830 0.00000 -0.00007 -0.00003 -0.00010 -3.13839 D5 -0.05713 0.00000 0.00022 0.00011 0.00034 -0.05680 D6 -2.09463 0.00000 0.00018 0.00015 0.00032 -2.09430 D7 2.08159 0.00000 0.00018 0.00012 0.00030 2.08189 D8 3.09346 0.00000 0.00020 0.00008 0.00028 3.09375 D9 1.05597 0.00000 0.00016 0.00011 0.00027 1.05624 D10 -1.05100 0.00000 0.00016 0.00009 0.00025 -1.05075 D11 -1.02913 0.00000 0.00009 0.00017 0.00026 -1.02887 D12 0.96084 0.00000 0.00009 0.00019 0.00028 0.96112 D13 3.10574 0.00000 0.00010 0.00018 0.00029 3.10602 D14 1.10875 0.00000 0.00004 0.00020 0.00024 1.10899 D15 3.09872 0.00000 0.00004 0.00022 0.00026 3.09898 D16 -1.03957 0.00000 0.00005 0.00022 0.00026 -1.03931 D17 3.13991 0.00000 0.00008 0.00015 0.00024 3.14014 D18 -1.15331 0.00000 0.00008 0.00018 0.00026 -1.15305 D19 0.99159 0.00000 0.00009 0.00017 0.00026 0.99185 D20 -3.14031 0.00000 -0.00026 -0.00003 -0.00029 -3.14059 D21 0.00348 0.00000 -0.00028 -0.00007 -0.00035 0.00313 D22 0.99195 0.00000 -0.00025 -0.00002 -0.00027 0.99168 D23 -2.14745 0.00000 -0.00027 -0.00006 -0.00033 -2.14778 D24 -0.98752 0.00000 -0.00023 -0.00009 -0.00032 -0.98785 D25 2.15626 0.00000 -0.00025 -0.00013 -0.00039 2.15587 D26 3.14068 0.00000 0.00003 0.00008 0.00011 3.14079 D27 -0.00056 0.00000 0.00001 0.00000 0.00001 -0.00055 D28 0.00136 0.00000 0.00001 0.00003 0.00004 0.00140 D29 -3.13989 0.00000 -0.00001 -0.00004 -0.00005 -3.13994 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000662 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-4.808434D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0859 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3328 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0914 -DE/DX = 0.0 ! ! R5 R(4,6) 1.504 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0963 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0994 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5376 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1007 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5068 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3333 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0857 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.6152 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.5837 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8007 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9282 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2938 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7761 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7301 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.3267 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.4528 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.7342 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.8155 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6096 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0495 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3167 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.8977 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.7791 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.7643 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4551 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.5945 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.9986 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.4068 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.1638 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.5217 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3145 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9088 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.4395 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3421 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8113 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -3.2734 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -120.0133 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 119.2663 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 177.2424 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 60.5025 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.2178 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.9648 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 55.052 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 177.9455 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 63.5268 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 177.5436 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -59.5629 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.9035 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -66.0798 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 56.8138 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -179.9263 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.1993 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.8345 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -123.0399 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -56.5809 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 123.5447 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.9479 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.0323 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.0777 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365869 6.339504 -1.214372 2 1 0 -2.428441 5.797128 -2.155044 3 1 0 -2.092947 7.388828 -1.275051 4 6 0 -2.616716 5.745340 -0.047983 5 1 0 -2.539570 6.330571 0.869961 6 6 0 -2.996121 4.300568 0.127420 7 1 0 -3.092826 3.821537 -0.853948 8 1 0 -3.982907 4.239305 0.608187 9 6 0 -1.982569 3.527461 0.987204 10 1 0 -0.992583 3.582641 0.511648 11 1 0 -1.858892 4.039992 1.953411 12 6 0 -2.312660 2.081480 1.253089 13 1 0 -1.580544 1.553967 1.865736 14 6 0 -3.380130 1.409556 0.820939 15 1 0 -3.523892 0.362674 1.070302 16 1 0 -4.149002 1.867955 0.206236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087635 0.000000 3 H 1.085932 1.849447 0.000000 4 C 1.332824 2.116090 2.116856 0.000000 5 H 2.091577 3.073689 2.433198 1.091360 0.000000 6 C 2.520890 2.787758 3.509985 1.504022 2.209235 7 H 2.645474 2.457076 3.728626 2.139458 3.094060 8 H 3.216733 3.532510 4.127715 2.136628 2.554436 9 C 3.591858 3.901783 4.476621 2.528387 2.860318 10 H 3.530631 3.751918 4.346280 2.761931 3.173748 11 H 3.947104 4.504588 4.657514 2.736436 2.623725 12 C 4.921582 5.043295 5.882831 3.899886 4.272359 13 H 5.745012 5.906777 6.646254 4.722666 4.972649 14 C 5.429144 5.386370 6.465424 4.487411 4.992528 15 H 6.502558 6.413749 7.544211 5.571950 6.051845 16 H 5.019207 4.896363 6.074669 4.176918 4.790171 6 7 8 9 10 6 C 0.000000 7 H 1.096315 0.000000 8 H 1.099381 1.761991 0.000000 9 C 1.537598 2.170021 2.156786 0.000000 10 H 2.162686 2.516534 3.063097 1.099668 0.000000 11 H 2.166894 3.074342 2.522061 1.100700 1.743084 12 C 2.580426 2.841841 2.803896 1.506823 2.132093 13 H 3.545337 3.850396 3.816256 2.197298 2.508937 14 C 2.997729 2.950499 2.901049 2.542900 3.243199 15 H 4.083452 3.981494 3.930969 3.521144 4.133740 16 H 2.693130 2.460889 2.410903 2.838538 3.605052 11 12 13 14 15 11 H 0.000000 12 C 2.128879 0.000000 13 H 2.503095 1.090687 0.000000 14 C 3.242816 1.333314 2.085896 0.000000 15 H 4.132164 2.110637 2.414227 1.085731 0.000000 16 H 3.607626 2.124534 3.074004 1.085889 1.844789 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 2.849911 -0.294005 0.364575 2 1 0 2.707843 -1.053083 1.130452 3 1 0 3.859642 0.084364 0.236011 4 6 0 1.835422 0.144384 -0.380439 5 1 0 2.026780 0.908504 -1.135799 6 6 0 0.409562 -0.320518 -0.266992 7 1 0 0.338762 -1.117938 0.482016 8 1 0 0.091800 -0.756751 -1.224784 9 6 0 -0.553551 0.821981 0.095388 10 1 0 -0.243141 1.262672 1.053880 11 1 0 -0.444013 1.636552 -0.636743 12 6 0 -2.011489 0.451239 0.181903 13 1 0 -2.675497 1.277460 0.438906 14 6 0 -2.546208 -0.753730 -0.017728 15 1 0 -3.616224 -0.915223 0.070575 16 1 0 -1.947835 -1.622659 -0.274761 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4819645 1.5224490 1.4267369 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (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 -- -10.18917 -10.18786 -10.18708 -10.18595 -10.17565 Alpha occ. eigenvalues -- -10.17421 -0.81012 -0.76688 -0.70710 -0.64008 Alpha occ. eigenvalues -- -0.55505 -0.53669 -0.47435 -0.45969 -0.43060 Alpha occ. eigenvalues -- -0.42371 -0.39719 -0.35993 -0.35604 -0.33994 Alpha occ. eigenvalues -- -0.32989 -0.25353 -0.25070 Alpha virt. eigenvalues -- 0.02314 0.02641 0.10518 0.11997 0.12711 Alpha virt. eigenvalues -- 0.13804 0.15049 0.16851 0.18441 0.18976 Alpha virt. eigenvalues -- 0.19808 0.21409 0.23138 0.30283 0.30824 Alpha virt. eigenvalues -- 0.37199 0.37722 0.49209 0.50142 0.52688 Alpha virt. eigenvalues -- 0.54866 0.56076 0.57058 0.61563 0.63261 Alpha virt. eigenvalues -- 0.64933 0.66837 0.67377 0.67834 0.69835 Alpha virt. eigenvalues -- 0.70266 0.75038 0.80489 0.83305 0.83903 Alpha virt. eigenvalues -- 0.85172 0.87196 0.88171 0.89671 0.91118 Alpha virt. eigenvalues -- 0.91944 0.93713 0.96576 1.03062 1.05849 Alpha virt. eigenvalues -- 1.11555 1.15178 1.19457 1.23007 1.32677 Alpha virt. eigenvalues -- 1.35849 1.39270 1.40019 1.47017 1.49018 Alpha virt. eigenvalues -- 1.53726 1.64006 1.70290 1.75203 1.80195 Alpha virt. eigenvalues -- 1.82112 1.83683 1.86835 1.88499 1.91269 Alpha virt. eigenvalues -- 1.96335 1.99584 2.00348 2.03205 2.06586 Alpha virt. eigenvalues -- 2.09995 2.12137 2.14292 2.17167 2.19971 Alpha virt. eigenvalues -- 2.24585 2.26706 2.31308 2.32830 2.38495 Alpha virt. eigenvalues -- 2.40188 2.42160 2.44677 2.49866 2.51499 Alpha virt. eigenvalues -- 2.53696 2.55533 2.58097 2.62376 2.65447 Alpha virt. eigenvalues -- 2.67698 2.70101 2.74203 2.76828 2.80027 Alpha virt. eigenvalues -- 2.81772 2.84142 2.89728 2.90400 3.02604 Alpha virt. eigenvalues -- 3.04862 3.21861 3.26412 3.28753 3.34998 Alpha virt. eigenvalues -- 3.39610 3.43733 3.44405 3.54835 3.67082 Alpha virt. eigenvalues -- 3.67667 4.17919 4.20476 4.34844 4.44954 Alpha virt. eigenvalues -- 4.57256 4.71238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901844 0.381007 0.374020 0.676854 -0.045634 -0.038097 2 H 0.381007 0.607514 -0.045737 -0.034984 0.006300 -0.013045 3 H 0.374020 -0.045737 0.604338 -0.023491 -0.009222 0.004913 4 C 0.676854 -0.034984 -0.023491 4.751024 0.377824 0.390758 5 H -0.045634 0.006300 -0.009222 0.377824 0.640222 -0.055104 6 C -0.038097 -0.013045 0.004913 0.390758 -0.055104 4.923608 7 H -0.007729 0.006732 0.000065 -0.037942 0.005491 0.380185 8 H 0.000932 0.000183 -0.000223 -0.034400 -0.002520 0.375873 9 C -0.001203 0.000219 -0.000087 -0.041625 -0.002853 0.363593 10 H 0.001576 0.000093 -0.000052 0.000329 -0.000185 -0.038533 11 H 0.000120 0.000020 0.000005 -0.002997 0.004380 -0.040415 12 C -0.000037 -0.000008 0.000003 0.003960 0.000008 -0.037062 13 H 0.000000 0.000000 0.000000 -0.000119 0.000001 0.003956 14 C -0.000001 -0.000001 0.000000 0.000430 0.000000 -0.008334 15 H 0.000000 0.000000 0.000000 -0.000007 0.000000 -0.000064 16 H -0.000001 0.000001 0.000000 -0.000037 0.000005 0.005710 7 8 9 10 11 12 1 C -0.007729 0.000932 -0.001203 0.001576 0.000120 -0.000037 2 H 0.006732 0.000183 0.000219 0.000093 0.000020 -0.000008 3 H 0.000065 -0.000223 -0.000087 -0.000052 0.000005 0.000003 4 C -0.037942 -0.034400 -0.041625 0.000329 -0.002997 0.003960 5 H 0.005491 -0.002520 -0.002853 -0.000185 0.004380 0.000008 6 C 0.380185 0.375873 0.363593 -0.038533 -0.040415 -0.037062 7 H 0.625051 -0.039740 -0.035813 -0.006586 0.005951 -0.002168 8 H -0.039740 0.631032 -0.042157 0.006484 -0.006174 -0.002854 9 C -0.035813 -0.042157 4.956621 0.371287 0.372870 0.372310 10 H -0.006586 0.006484 0.371287 0.626570 -0.040525 -0.033565 11 H 0.005951 -0.006174 0.372870 -0.040525 0.636443 -0.034170 12 C -0.002168 -0.002854 0.372310 -0.033565 -0.034170 4.765540 13 H -0.000001 0.000007 -0.048781 -0.001714 -0.001855 0.375207 14 C 0.001913 0.002122 -0.048812 0.000778 0.000975 0.685495 15 H -0.000019 -0.000023 0.005785 -0.000150 -0.000157 -0.023547 16 H 0.001552 0.001640 -0.015200 0.000191 0.000205 -0.034255 13 14 15 16 1 C 0.000000 -0.000001 0.000000 -0.000001 2 H 0.000000 -0.000001 0.000000 0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000119 0.000430 -0.000007 -0.000037 5 H 0.000001 0.000000 0.000000 0.000005 6 C 0.003956 -0.008334 -0.000064 0.005710 7 H -0.000001 0.001913 -0.000019 0.001552 8 H 0.000007 0.002122 -0.000023 0.001640 9 C -0.048781 -0.048812 0.005785 -0.015200 10 H -0.001714 0.000778 -0.000150 0.000191 11 H -0.001855 0.000975 -0.000157 0.000205 12 C 0.375207 0.685495 -0.023547 -0.034255 13 H 0.641426 -0.046220 -0.009889 0.006260 14 C -0.046220 4.897239 0.374053 0.381294 15 H -0.009889 0.374053 0.607207 -0.046038 16 H 0.006260 0.381294 -0.046038 0.604795 Mulliken charges: 1 1 C -0.243650 2 H 0.091707 3 H 0.095470 4 C -0.025578 5 H 0.081287 6 C -0.217943 7 H 0.103057 8 H 0.109818 9 C -0.206156 10 H 0.114003 11 H 0.105324 12 C -0.034855 13 H 0.081720 14 C -0.240929 15 H 0.092847 16 H 0.093879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056474 4 C 0.055709 6 C -0.005069 9 C 0.013171 12 C 0.046865 14 C -0.054203 Electronic spatial extent (au): = 860.9700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0413 Y= 0.3140 Z= -0.0638 Tot= 0.3231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0223 YY= -37.1784 ZZ= -39.1520 XY= 0.0563 XZ= -0.0976 YZ= -0.6715 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0952 YY= 0.9392 ZZ= -1.0344 XY= 0.0563 XZ= -0.0976 YZ= -0.6715 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5871 YYY= 0.3704 ZZZ= -0.5973 XYY= -3.0921 XXY= 2.1318 XXZ= 2.6042 XZZ= 2.8353 YZZ= 0.6416 YYZ= 0.0019 XYZ= -4.1745 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -904.3176 YYYY= -148.4748 ZZZZ= -80.1132 XXXY= 9.9557 XXXZ= -1.0296 YYYX= -0.5509 YYYZ= -1.1333 ZZZX= 0.1933 ZZZY= -0.8868 XXYY= -183.6420 XXZZ= -184.4168 YYZZ= -36.7404 XXYZ= -4.8317 YYXZ= 0.8315 ZZXY= -1.9201 N-N= 2.140256565016D+02 E-N=-9.700734222433D+02 KE= 2.322496441833D+02 1\1\GINC-CX1-1-11-4\FOpt\RB3LYP\6-31G(d,p)\C6H10\SCAN-USER-1\19-Oct-20 15\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine \\Title Card Required\\0,1\C,-2.3658688866,6.3395042318,-1.2143722512\ H,-2.4284409678,5.7971282208,-2.1550442492\H,-2.0929465497,7.388827655 7,-1.2750506024\C,-2.6167158578,5.7453402257,-0.0479830103\H,-2.539569 7468,6.3305707686,0.869960754\C,-2.9961206395,4.3005677838,0.127420109 6\H,-3.0928261009,3.8215368446,-0.8539478189\H,-3.9829070561,4.2393049 028,0.6081871926\C,-1.982569373,3.5274608007,0.9872036513\H,-0.9925833 522,3.5826408347,0.5116482019\H,-1.8588923625,4.0399924551,1.953410537 1\C,-2.312660276,2.0814798654,1.2530889959\H,-1.5805444046,1.553967466 3,1.8657358463\C,-3.3801299862,1.409555795,0.8209391407\H,-3.523891555 6,0.3626735385,1.0703023072\H,-4.1490018549,1.8679552105,0.2062355154\ \Version=ES64L-G09RevD.01\State=1-A\HF=-234.6260059\RMSD=3.452e-09\RMS F=4.607e-06\Dipole=0.0735312,0.0187498,0.1019962\Quadrupole=-0.4546839 ,0.1320054,0.3226785,0.3247221,0.7160335,0.1264969\PG=C01 [X(C6H10)]\\ @ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 25 minutes 0.4 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Oct 19 17:18:01 2015.