Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10003418/Gau-14944.inp" -scrdir="/home/scan-user-1/run/10003418/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14945. 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.618616.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 -4.9473 4.40036 -0.97685 H -4.51194 4.86847 -1.83489 H -6.00672 4.25994 -0.92384 C -4.1569 3.98534 0.04276 H -4.59336 3.48621 0.88256 C -2.62781 4.14072 -0.05384 H -2.37875 5.17868 -0.12802 H -2.27102 3.62545 -0.92108 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) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 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 -4.947298 4.400364 -0.976850 2 1 0 -4.511939 4.868470 -1.834894 3 1 0 -6.006718 4.259938 -0.923837 4 6 0 -4.156899 3.985344 0.042755 5 1 0 -4.593361 3.486209 0.882556 6 6 0 -2.627805 4.140716 -0.053839 7 1 0 -2.378749 5.178680 -0.128019 8 1 0 -2.271023 3.625453 -0.921081 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 4.620005 4.827170 5.532905 3.444314 3.697626 11 H 4.034117 4.548523 4.748785 2.732978 2.622348 12 C 4.197030 4.754727 4.837843 2.948875 2.715431 13 H 5.259225 5.787511 5.886541 4.018613 3.736261 14 C 3.624666 4.327694 4.044455 2.591620 2.178797 15 H 4.432593 5.153108 4.694699 3.550642 3.042951 16 H 2.614132 3.403078 2.975036 1.732909 1.378747 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 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 3.463607 4.322095 3.572092 2.272510 2.483995 14 C 2.827019 3.870547 2.941697 2.509019 3.327561 15 H 3.870547 4.925447 3.857384 3.490808 4.210284 16 H 2.461624 3.450187 2.665103 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 2.404376 0.355771 -0.039876 2 1 0 2.876871 -0.269073 -0.768723 3 1 0 2.940631 1.175736 0.390226 4 6 0 1.126750 0.108641 0.338498 5 1 0 0.647100 0.757359 1.041350 6 6 0 0.336590 -1.039708 -0.316132 7 1 0 0.820919 -1.970582 -0.106846 8 1 0 0.297761 -0.887910 -1.374598 9 6 0 -1.094755 -1.066773 0.251422 10 1 0 -1.643762 -1.864652 -0.203418 11 1 0 -1.055926 -1.218572 1.309888 12 6 0 -1.791826 0.272989 -0.049793 13 1 0 -2.852562 0.305313 -0.186521 14 6 0 -1.061782 1.411039 -0.141690 15 1 0 -1.546110 2.341912 -0.350975 16 1 0 -0.001046 1.378714 -0.004961 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1889377 2.5994571 1.9627630 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 225.3227901705 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= 2.97D-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) = -234.578389393 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0087 ********************************************************************** 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 -- -10.18509 -10.18501 -10.18251 -10.18158 -10.17019 Alpha occ. eigenvalues -- -10.15991 -0.81757 -0.75297 -0.71181 -0.63591 Alpha occ. eigenvalues -- -0.57781 -0.53717 -0.47444 -0.45772 -0.44395 Alpha occ. eigenvalues -- -0.40928 -0.39369 -0.38069 -0.35446 -0.33017 Alpha occ. eigenvalues -- -0.32420 -0.24491 -0.23917 Alpha virt. eigenvalues -- 0.00825 0.02351 0.11150 0.13027 0.14136 Alpha virt. eigenvalues -- 0.14996 0.17422 0.17772 0.19246 0.19664 Alpha virt. eigenvalues -- 0.21063 0.22856 0.23835 0.27572 0.29504 Alpha virt. eigenvalues -- 0.34352 0.37992 0.49091 0.53134 0.54974 Alpha virt. eigenvalues -- 0.55495 0.56855 0.58945 0.60633 0.63355 Alpha virt. eigenvalues -- 0.63994 0.65815 0.67120 0.68372 0.70737 Alpha virt. eigenvalues -- 0.73901 0.79631 0.82368 0.84420 0.85096 Alpha virt. eigenvalues -- 0.86814 0.87217 0.90554 0.92362 0.92485 Alpha virt. eigenvalues -- 0.94192 0.95859 0.97881 1.03801 1.05633 Alpha virt. eigenvalues -- 1.10650 1.17437 1.19580 1.27025 1.31886 Alpha virt. eigenvalues -- 1.37845 1.43719 1.45528 1.48897 1.50420 Alpha virt. eigenvalues -- 1.54499 1.67104 1.74742 1.76468 1.78197 Alpha virt. eigenvalues -- 1.82484 1.83017 1.86728 1.93066 1.94386 Alpha virt. eigenvalues -- 1.95846 1.99145 2.00423 2.02480 2.08583 Alpha virt. eigenvalues -- 2.09151 2.14843 2.15274 2.18689 2.24064 Alpha virt. eigenvalues -- 2.26204 2.27818 2.31995 2.35215 2.39330 Alpha virt. eigenvalues -- 2.43587 2.46554 2.48337 2.49848 2.51616 Alpha virt. eigenvalues -- 2.53338 2.55903 2.60264 2.63423 2.65340 Alpha virt. eigenvalues -- 2.67890 2.72963 2.76210 2.79305 2.85911 Alpha virt. eigenvalues -- 2.87457 2.89843 2.91580 2.93902 3.01588 Alpha virt. eigenvalues -- 3.10410 3.30603 3.32588 3.34748 3.35323 Alpha virt. eigenvalues -- 3.48798 3.49454 3.51828 3.56338 3.67883 Alpha virt. eigenvalues -- 3.71596 4.20193 4.24390 4.40709 4.43896 Alpha virt. eigenvalues -- 4.58856 4.72359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.951990 0.385309 0.375119 0.634786 -0.045275 -0.045605 2 H 0.385309 0.602996 -0.043278 -0.036471 0.006055 -0.010668 3 H 0.375119 -0.043278 0.602536 -0.024195 -0.008362 0.004874 4 C 0.634786 -0.036471 -0.024195 4.874065 0.403094 0.381902 5 H -0.045275 0.006055 -0.008362 0.403094 0.632376 -0.058470 6 C -0.045605 -0.010668 0.004874 0.381902 -0.058470 4.920498 7 H -0.006320 0.002021 -0.000052 -0.036573 0.001976 0.379018 8 H -0.008431 0.002294 -0.000057 -0.036563 0.004200 0.386131 9 C 0.003186 0.000360 -0.000197 -0.027884 0.002280 0.366417 10 H -0.000208 -0.000003 0.000004 0.004794 0.000248 -0.033152 11 H 0.000251 0.000009 -0.000003 -0.004021 0.000613 -0.036965 12 C 0.001318 -0.000036 -0.000027 -0.013613 -0.000255 -0.044874 13 H -0.000002 -0.000001 0.000000 -0.000347 -0.000394 0.004094 14 C -0.007618 -0.000061 0.000311 -0.056283 -0.017636 -0.002535 15 H 0.000071 0.000006 -0.000001 0.001492 0.002131 0.000069 16 H 0.011942 -0.000674 0.000055 -0.000627 -0.040812 -0.005273 7 8 9 10 11 12 1 C -0.006320 -0.008431 0.003186 -0.000208 0.000251 0.001318 2 H 0.002021 0.002294 0.000360 -0.000003 0.000009 -0.000036 3 H -0.000052 -0.000057 -0.000197 0.000004 -0.000003 -0.000027 4 C -0.036573 -0.036563 -0.027884 0.004794 -0.004021 -0.013613 5 H 0.001976 0.004200 0.002280 0.000248 0.000613 -0.000255 6 C 0.379018 0.386131 0.366417 -0.033152 -0.036965 -0.044874 7 H 0.612383 -0.032213 -0.032147 -0.003071 -0.002832 0.005515 8 H -0.032213 0.599060 -0.038888 -0.004509 0.006297 -0.002035 9 C -0.032147 -0.038888 4.924612 0.378569 0.379815 0.379137 10 H -0.003071 -0.004509 0.378569 0.632578 -0.036799 -0.035374 11 H -0.002832 0.006297 0.379815 -0.036799 0.613343 -0.035222 12 C 0.005515 -0.002035 0.379137 -0.035374 -0.035222 4.828470 13 H -0.000169 0.000201 -0.047923 -0.005098 0.002420 0.380988 14 C 0.000044 0.003510 -0.053802 0.004929 -0.004901 0.663191 15 H -0.000001 -0.000028 0.005964 -0.000135 -0.000188 -0.031253 16 H 0.000853 -0.003167 -0.016983 -0.000186 0.000498 -0.038554 13 14 15 16 1 C -0.000002 -0.007618 0.000071 0.011942 2 H -0.000001 -0.000061 0.000006 -0.000674 3 H 0.000000 0.000311 -0.000001 0.000055 4 C -0.000347 -0.056283 0.001492 -0.000627 5 H -0.000394 -0.017636 0.002131 -0.040812 6 C 0.004094 -0.002535 0.000069 -0.005273 7 H -0.000169 0.000044 -0.000001 0.000853 8 H 0.000201 0.003510 -0.000028 -0.003167 9 C -0.047923 -0.053802 0.005964 -0.016983 10 H -0.005098 0.004929 -0.000135 -0.000186 11 H 0.002420 -0.004901 -0.000188 0.000498 12 C 0.380988 0.663191 -0.031253 -0.038554 13 H 0.628322 -0.044246 -0.009452 0.006284 14 C -0.044246 4.999707 0.370648 0.383802 15 H -0.009452 0.370648 0.615125 -0.037793 16 H 0.006284 0.383802 -0.037793 0.625336 Mulliken charges: 1 1 C -0.250514 2 H 0.092141 3 H 0.093274 4 C -0.063556 5 H 0.118230 6 C -0.205461 7 H 0.111570 8 H 0.124199 9 C -0.222515 10 H 0.097417 11 H 0.117685 12 C -0.057377 13 H 0.085323 14 C -0.239061 15 H 0.083346 16 H 0.115299 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065099 4 C 0.054674 6 C 0.030308 9 C -0.007413 12 C 0.027946 14 C -0.040415 Electronic spatial extent (au): = 662.3769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2246 Y= -0.4900 Z= 0.0279 Tot= 0.5397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6558 YY= -36.9652 ZZ= -39.2130 XY= 0.7811 XZ= -0.3560 YZ= 0.9950 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2889 YY= 0.9794 ZZ= -1.2683 XY= 0.7811 XZ= -0.3560 YZ= 0.9950 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4489 YYY= -0.2795 ZZZ= 0.2114 XYY= 0.0978 XXY= 0.6951 XXZ= -3.3050 XZZ= 0.6391 YZZ= -1.8805 YYZ= 0.1754 XYZ= 2.6615 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -556.6261 YYYY= -252.6490 ZZZZ= -73.5695 XXXY= 4.4919 XXXZ= -2.8848 YYYX= -2.1618 YYYZ= 0.3293 ZZZX= -2.8759 ZZZY= 1.5199 XXYY= -134.2750 XXZZ= -113.4458 YYZZ= -57.0537 XXYZ= 4.2540 YYXZ= 4.0012 ZZXY= 2.0303 N-N= 2.253227901705D+02 E-N=-9.929220536157D+02 KE= 2.325608552260D+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 0.015813471 -0.010764545 0.032455217 2 1 0.001161789 0.003720472 -0.011834687 3 1 -0.011675810 0.001726349 -0.003114306 4 6 -0.006779551 0.046706175 -0.044689905 5 1 -0.006384487 0.023653272 0.012263846 6 6 -0.021552501 -0.011876250 0.034186079 7 1 0.003615541 0.017100655 -0.003563032 8 1 0.006038244 -0.006487016 -0.014140340 9 6 -0.008867650 -0.027796993 -0.022053082 10 1 0.017494330 0.003458279 0.002890802 11 1 -0.002338508 0.010287107 0.016306815 12 6 -0.030461408 0.014764948 -0.015649805 13 1 0.008964878 -0.005862372 0.007664807 14 6 0.037435875 -0.015944953 0.015961469 15 1 -0.003641684 -0.012350053 0.000151420 16 1 0.001177470 -0.030335075 -0.006835297 ------------------------------------------------------------------- Cartesian Forces: Max 0.046706175 RMS 0.018096869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.152257825 RMS 0.037080548 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=-2.28203783D-01 EMin= 2.36824123D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.27124641 RMS(Int)= 0.01572721 Iteration 2 RMS(Cart)= 0.05406096 RMS(Int)= 0.00104880 Iteration 3 RMS(Cart)= 0.00132984 RMS(Int)= 0.00088533 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00088533 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01159 0.00000 0.00897 0.00897 2.03098 R2 2.02201 0.01118 0.00000 0.00865 0.00865 2.03066 R3 2.56096 -0.01789 0.00000 -0.01084 -0.01084 2.55012 R4 2.02201 0.00120 0.00000 0.00093 0.00093 2.02293 R5 2.91018 0.00031 0.00000 0.00028 0.00028 2.91046 R6 2.02201 0.01768 0.00000 0.01368 0.01368 2.03569 R7 2.02201 0.01660 0.00000 0.01285 0.01285 2.03486 R8 2.91018 0.03188 0.00000 0.02886 0.02886 2.93904 R9 2.02201 0.01754 0.00000 0.01358 0.01358 2.03558 R10 2.02201 0.01895 0.00000 0.01467 0.01467 2.03668 R11 2.91018 0.04519 0.00000 0.04092 0.04092 2.95110 R12 2.02201 0.01277 0.00000 0.00989 0.00989 2.03189 R13 2.56096 -0.01427 0.00000 -0.00864 -0.00864 2.55232 R14 2.02201 0.01284 0.00000 0.00994 0.00994 2.03195 R15 2.02201 -0.01710 0.00000 -0.01324 -0.01324 2.00877 A1 2.09440 -0.00596 0.00000 -0.00714 -0.00714 2.08725 A2 2.09440 0.00237 0.00000 0.00284 0.00284 2.09724 A3 2.09440 0.00359 0.00000 0.00430 0.00430 2.09869 A4 2.08915 -0.00746 0.00000 -0.00817 -0.00824 2.08092 A5 2.09557 0.00675 0.00000 0.00716 0.00709 2.10266 A6 2.09591 0.00146 0.00000 0.00244 0.00238 2.09829 A7 1.91063 -0.05307 0.00000 -0.06711 -0.06645 1.84418 A8 1.91063 0.00291 0.00000 0.01677 0.01608 1.92671 A9 1.91063 0.08329 0.00000 0.08833 0.08816 1.99880 A10 1.91063 0.00986 0.00000 0.00390 0.00349 1.91413 A11 1.91063 -0.01477 0.00000 -0.01635 -0.01506 1.89557 A12 1.91063 -0.02821 0.00000 -0.02555 -0.02735 1.88328 A13 1.91063 -0.03071 0.00000 -0.03092 -0.02853 1.88210 A14 1.91063 -0.04888 0.00000 -0.04721 -0.05007 1.86056 A15 1.91063 0.15226 0.00000 0.16157 0.16172 2.07235 A16 1.91063 0.01753 0.00000 0.00631 0.00409 1.91473 A17 1.91063 -0.07293 0.00000 -0.08612 -0.08531 1.82532 A18 1.91063 -0.01726 0.00000 -0.00363 -0.00483 1.90580 A19 2.09440 -0.07425 0.00000 -0.07743 -0.07746 2.01694 A20 2.09440 0.14324 0.00000 0.14856 0.14854 2.24293 A21 2.09440 -0.06899 0.00000 -0.07113 -0.07115 2.02324 A22 2.09440 -0.01441 0.00000 -0.01726 -0.01731 2.07708 A23 2.09440 0.03070 0.00000 0.03677 0.03671 2.13111 A24 2.09440 -0.01629 0.00000 -0.01951 -0.01956 2.07484 D1 -3.10326 -0.00392 0.00000 -0.00766 -0.00762 -3.11088 D2 -0.03833 0.00738 0.00000 0.01397 0.01393 -0.02440 D3 0.03833 -0.00450 0.00000 -0.00873 -0.00869 0.02964 D4 3.10326 0.00679 0.00000 0.01290 0.01286 3.11612 D5 1.08568 -0.00420 0.00000 -0.00159 -0.00098 1.08470 D6 -1.00871 0.01445 0.00000 0.02446 0.02513 -0.98359 D7 -3.10311 -0.00378 0.00000 -0.00861 -0.00998 -3.11309 D8 -2.13288 0.00674 0.00000 0.01965 0.02032 -2.11256 D9 2.05591 0.02539 0.00000 0.04570 0.04642 2.10234 D10 -0.03848 0.00716 0.00000 0.01263 0.01132 -0.02716 D11 3.14159 0.04526 0.00000 0.07963 0.07932 -3.06227 D12 -1.04720 0.01799 0.00000 0.03952 0.03999 -1.00721 D13 1.04720 0.06015 0.00000 0.10510 0.10445 1.15165 D14 -1.04720 0.02222 0.00000 0.04152 0.04132 -1.00588 D15 1.04720 -0.00505 0.00000 0.00141 0.00199 1.04919 D16 -3.14159 0.03711 0.00000 0.06699 0.06645 -3.07514 D17 1.04720 0.00797 0.00000 0.02065 0.02071 1.06791 D18 3.14159 -0.01930 0.00000 -0.01946 -0.01862 3.12297 D19 -1.04720 0.02286 0.00000 0.04612 0.04584 -1.00135 D20 2.61799 0.00277 0.00000 0.00363 0.00122 2.61921 D21 -0.52360 0.00972 0.00000 0.01708 0.01465 -0.50895 D22 0.52360 -0.00820 0.00000 -0.00470 -0.00295 0.52065 D23 -2.61799 -0.00124 0.00000 0.00874 0.01048 -2.60752 D24 -1.57080 0.02557 0.00000 0.04253 0.04322 -1.52758 D25 1.57080 0.03252 0.00000 0.05598 0.05665 1.62745 D26 -3.14159 -0.00378 0.00000 -0.00728 -0.00729 3.13430 D27 0.00000 0.00672 0.00000 0.01187 0.01185 0.01185 D28 0.00000 0.00317 0.00000 0.00616 0.00617 0.00618 D29 3.14159 0.01367 0.00000 0.02531 0.02532 -3.11627 Item Value Threshold Converged? Maximum Force 0.152258 0.000450 NO RMS Force 0.037081 0.000300 NO Maximum Displacement 1.265917 0.001800 NO RMS Displacement 0.318589 0.001200 NO Predicted change in Energy=-9.591844D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.958063 4.738633 -1.075608 2 1 0 -4.440980 5.162938 -1.916842 3 1 0 -6.032459 4.742502 -1.056131 4 6 0 -4.261553 4.203432 -0.051161 5 1 0 -4.791812 3.759447 0.765938 6 6 0 -2.722348 4.164923 -0.088895 7 1 0 -2.406374 5.194256 -0.121805 8 1 0 -2.381389 3.652658 -0.972540 9 6 0 -2.063286 3.482635 1.143581 10 1 0 -0.995508 3.586029 1.046188 11 1 0 -2.402894 4.022261 2.012513 12 6 0 -2.291560 1.953976 1.366869 13 1 0 -1.492214 1.433067 1.862676 14 6 0 -3.353218 1.200764 1.006663 15 1 0 -3.347586 0.149602 1.232956 16 1 0 -4.187615 1.610446 0.491011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074748 0.000000 3 H 1.074580 1.857524 0.000000 4 C 1.349466 2.105614 2.106340 0.000000 5 H 2.092305 3.047980 2.413616 1.070490 0.000000 6 C 2.510213 2.700208 3.496567 1.540149 2.275485 7 H 2.761964 2.713441 3.771676 2.104379 2.921828 8 H 2.798073 2.722970 3.811175 2.165019 2.973861 9 C 3.857728 4.224102 4.709600 2.603716 2.768409 10 H 4.640297 4.810142 5.579252 3.500345 3.810582 11 H 4.071679 4.571080 4.807189 2.783198 2.707388 12 C 4.564017 5.069537 5.257483 3.309340 3.141990 13 H 5.618931 6.073871 6.331321 4.359694 4.183566 14 C 4.407709 5.042711 4.896668 3.310601 2.945226 15 H 5.383523 6.020820 5.791649 4.349463 3.915977 16 H 3.582380 4.299087 3.950554 2.650094 2.249187 6 7 8 9 10 6 C 0.000000 7 H 1.077241 0.000000 8 H 1.076799 1.760937 0.000000 9 C 1.555274 2.156051 2.146641 0.000000 10 H 2.146044 2.437446 2.449565 1.077184 0.000000 11 H 2.130333 2.434933 3.007925 1.077763 1.762049 12 C 2.681998 3.567737 2.892478 1.561654 2.108598 13 H 3.575597 4.349758 3.708864 2.245874 2.355550 14 C 3.222496 4.256516 3.297496 2.624806 3.354079 15 H 4.273291 5.307522 4.250783 3.573027 4.168475 16 H 3.001442 4.048711 3.094361 2.905807 3.794826 11 12 13 14 15 11 H 0.000000 12 C 2.169574 0.000000 13 H 2.748766 1.075232 0.000000 14 C 3.142562 1.350627 2.061567 0.000000 15 H 4.061729 2.094968 2.342272 1.075259 0.000000 16 H 3.364083 2.116640 3.029541 1.062994 1.841248 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 2.592519 0.543661 -0.070216 2 1 0 3.060775 -0.031646 -0.847931 3 1 0 3.123663 1.364517 0.375658 4 6 0 1.344755 0.237111 0.342302 5 1 0 0.881778 0.837538 1.098006 6 6 0 0.565904 -0.917008 -0.316074 7 1 0 1.141571 -1.805978 -0.119125 8 1 0 0.491696 -0.761298 -1.378969 9 6 0 -0.872343 -1.124142 0.238378 10 1 0 -1.285448 -1.999307 -0.234651 11 1 0 -0.772198 -1.296590 1.297530 12 6 0 -1.937555 -0.007670 -0.001577 13 1 0 -2.955558 -0.345837 -0.075320 14 6 0 -1.745364 1.321802 -0.142144 15 1 0 -2.596674 1.956853 -0.309963 16 1 0 -0.777100 1.759224 -0.109248 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3826015 2.0503614 1.6475049 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 216.0046864806 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= 3.35D-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= 0.997005 -0.001918 -0.011247 -0.076494 Ang= -8.87 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) = -234.611960674 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0101 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 0.010379761 -0.012590559 0.026018983 2 1 0.000696796 0.004104088 -0.008269192 3 1 -0.007719371 0.002407362 -0.003133139 4 6 0.008308280 0.009327493 -0.033759635 5 1 -0.003294168 -0.003137997 0.011676117 6 6 -0.019835417 -0.017126934 0.025463675 7 1 0.009856934 0.009942234 -0.001943044 8 1 0.002220597 -0.002637946 -0.012701449 9 6 -0.013546726 -0.024865450 -0.014239280 10 1 0.012029981 0.007023155 0.002962041 11 1 0.001548142 0.004830689 0.014467649 12 6 -0.022766710 0.011986922 -0.015155536 13 1 0.009217209 -0.000507347 0.006589347 14 6 0.029075407 0.015263287 0.009599938 15 1 -0.002850959 -0.007434054 0.000412558 16 1 -0.013319755 0.003415059 -0.007989033 ------------------------------------------------------------------- Cartesian Forces: Max 0.033759635 RMS 0.013082141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023085472 RMS 0.006790306 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= -3.36D-02 DEPred=-9.59D-02 R= 3.50D-01 Trust test= 3.50D-01 RLast= 3.57D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00270 0.01213 0.01226 Eigenvalues --- 0.02681 0.02681 0.02682 0.02692 0.03543 Eigenvalues --- 0.04092 0.05319 0.05414 0.09428 0.10070 Eigenvalues --- 0.13010 0.13513 0.15966 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16105 0.21940 0.22059 Eigenvalues --- 0.22120 0.27917 0.28497 0.28519 0.36555 Eigenvalues --- 0.36982 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53553 Eigenvalues --- 0.53923 0.94737 RFO step: Lambda=-8.53377631D-03 EMin= 2.36814044D-03 Quartic linear search produced a step of -0.09725. Iteration 1 RMS(Cart)= 0.06848110 RMS(Int)= 0.00178103 Iteration 2 RMS(Cart)= 0.00208490 RMS(Int)= 0.00019453 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00019451 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03098 0.00843 -0.00087 0.02135 0.02048 2.05146 R2 2.03066 0.00767 -0.00084 0.01951 0.01867 2.04933 R3 2.55012 -0.01524 0.00105 -0.02692 -0.02587 2.52425 R4 2.02293 0.01185 -0.00009 0.02817 0.02808 2.05101 R5 2.91046 -0.00854 -0.00003 -0.02617 -0.02620 2.88426 R6 2.03569 0.01245 -0.00133 0.03162 0.03028 2.06598 R7 2.03486 0.01238 -0.00125 0.03132 0.03007 2.06493 R8 2.93904 -0.00718 -0.00281 -0.01785 -0.02066 2.91838 R9 2.03558 0.01233 -0.00132 0.03132 0.03000 2.06558 R10 2.03668 0.01360 -0.00143 0.03448 0.03305 2.06973 R11 2.95110 -0.02309 -0.00398 -0.06491 -0.06889 2.88221 R12 2.03189 0.01014 -0.00096 0.02554 0.02458 2.05648 R13 2.55232 -0.01695 0.00084 -0.02937 -0.02853 2.52379 R14 2.03195 0.00734 -0.00097 0.01893 0.01797 2.04991 R15 2.00877 0.01565 0.00129 0.03493 0.03622 2.04498 A1 2.08725 -0.00530 0.00069 -0.02905 -0.02837 2.05888 A2 2.09724 0.00248 -0.00028 0.01354 0.01325 2.11049 A3 2.09869 0.00282 -0.00042 0.01551 0.01507 2.11377 A4 2.08092 -0.00243 0.00080 -0.00521 -0.00498 2.07593 A5 2.10266 0.01077 -0.00069 0.04400 0.04274 2.14540 A6 2.09829 -0.00825 -0.00023 -0.03566 -0.03646 2.06183 A7 1.84418 0.00374 0.00646 0.02603 0.03250 1.87669 A8 1.92671 -0.00205 -0.00156 -0.01414 -0.01565 1.91106 A9 1.99880 -0.00014 -0.00857 0.01574 0.00711 2.00591 A10 1.91413 -0.00215 -0.00034 -0.02577 -0.02593 1.88820 A11 1.89557 -0.00306 0.00146 -0.01948 -0.01829 1.87728 A12 1.88328 0.00342 0.00266 0.01505 0.01790 1.90118 A13 1.88210 0.00256 0.00277 0.01296 0.01570 1.89780 A14 1.86056 0.00690 0.00487 0.02522 0.03020 1.89076 A15 2.07235 -0.01105 -0.01573 -0.01820 -0.03376 2.03859 A16 1.91473 -0.00505 -0.00040 -0.03765 -0.03789 1.87684 A17 1.82532 0.00531 0.00830 0.02442 0.03290 1.85822 A18 1.90580 0.00102 0.00047 -0.01091 -0.01009 1.89571 A19 2.01694 -0.00398 0.00753 -0.03223 -0.02471 1.99223 A20 2.24293 -0.00168 -0.01445 0.01238 -0.00208 2.24086 A21 2.02324 0.00566 0.00692 0.01996 0.02686 2.05010 A22 2.07708 0.00233 0.00168 0.01072 0.01240 2.08949 A23 2.13111 0.00166 -0.00357 0.01259 0.00903 2.14013 A24 2.07484 -0.00399 0.00190 -0.02327 -0.02136 2.05348 D1 -3.11088 -0.00075 0.00074 -0.03034 -0.02995 -3.14083 D2 -0.02440 0.00094 -0.00135 0.03352 0.03251 0.00811 D3 0.02964 -0.00030 0.00085 -0.01858 -0.01808 0.01156 D4 3.11612 0.00139 -0.00125 0.04528 0.04438 -3.12269 D5 1.08470 -0.00054 0.00010 -0.02477 -0.02466 1.06004 D6 -0.98359 0.00094 -0.00244 -0.00179 -0.00404 -0.98763 D7 -3.11309 -0.00188 0.00097 -0.02208 -0.02062 -3.13370 D8 -2.11256 0.00136 -0.00198 0.04072 0.03829 -2.07427 D9 2.10234 0.00283 -0.00451 0.06370 0.05891 2.16124 D10 -0.02716 0.00002 -0.00110 0.04341 0.04233 0.01517 D11 -3.06227 0.00098 -0.00771 0.03166 0.02398 -3.03829 D12 -1.00721 -0.00002 -0.00389 0.00744 0.00373 -1.00348 D13 1.15165 -0.00072 -0.01016 0.00116 -0.00894 1.14271 D14 -1.00588 0.00348 -0.00402 0.06080 0.05670 -0.94918 D15 1.04919 0.00249 -0.00019 0.03658 0.03644 1.08563 D16 -3.07514 0.00178 -0.00646 0.03030 0.02378 -3.05136 D17 1.06791 0.00114 -0.00201 0.02776 0.02563 1.09355 D18 3.12297 0.00015 0.00181 0.00354 0.00538 3.12835 D19 -1.00135 -0.00056 -0.00446 -0.00274 -0.00729 -1.00864 D20 2.61921 0.00084 -0.00012 0.08428 0.08413 2.70334 D21 -0.50895 0.00078 -0.00142 0.07393 0.07258 -0.43637 D22 0.52065 0.00021 0.00029 0.05955 0.05965 0.58029 D23 -2.60752 0.00014 -0.00102 0.04919 0.04810 -2.55942 D24 -1.52758 0.00278 -0.00420 0.09552 0.09136 -1.43621 D25 1.62745 0.00272 -0.00551 0.08516 0.07982 1.70726 D26 3.13430 0.00021 0.00071 0.01057 0.01137 -3.13752 D27 0.01185 0.00033 -0.00115 0.00810 0.00703 0.01889 D28 0.00618 0.00021 -0.00060 0.00052 -0.00017 0.00601 D29 -3.11627 0.00033 -0.00246 -0.00195 -0.00450 -3.12077 Item Value Threshold Converged? Maximum Force 0.023085 0.000450 NO RMS Force 0.006790 0.000300 NO Maximum Displacement 0.274821 0.001800 NO RMS Displacement 0.068392 0.001200 NO Predicted change in Energy=-5.654171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.970502 4.690708 -1.044243 2 1 0 -4.497345 5.104667 -1.929262 3 1 0 -6.052928 4.720810 -0.985067 4 6 0 -4.239339 4.171688 -0.054134 5 1 0 -4.745853 3.765829 0.815755 6 6 0 -2.713903 4.129966 -0.083342 7 1 0 -2.357379 5.161834 -0.141427 8 1 0 -2.380617 3.602967 -0.980677 9 6 0 -2.056708 3.478841 1.153235 10 1 0 -0.972657 3.596718 1.077654 11 1 0 -2.386385 4.022597 2.044987 12 6 0 -2.316021 1.991063 1.366556 13 1 0 -1.544858 1.482818 1.942107 14 6 0 -3.348746 1.259607 0.939829 15 1 0 -3.393627 0.202230 1.177859 16 1 0 -4.151989 1.675227 0.345582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085586 0.000000 3 H 1.084460 1.859755 0.000000 4 C 1.335776 2.110242 2.111226 0.000000 5 H 2.089369 3.064206 2.421444 1.085350 0.000000 6 C 2.515949 2.745565 3.508745 1.526286 2.251620 7 H 2.804540 2.789099 3.816190 2.128328 2.927428 8 H 2.809756 2.763233 3.838679 2.153317 2.974565 9 C 3.845482 4.254622 4.699425 2.588756 2.725391 10 H 4.656397 4.872256 5.597102 3.504675 3.786053 11 H 4.082571 4.628357 4.807522 2.803923 2.672832 12 C 4.488463 5.031413 5.190965 3.236145 3.058964 13 H 5.562723 6.068152 6.275001 4.298282 4.089888 14 C 4.282416 4.933098 4.795597 3.203332 2.872012 15 H 5.250781 5.908154 5.671656 4.241418 3.828691 16 H 3.419752 4.129800 3.828808 2.529767 2.223591 6 7 8 9 10 6 C 0.000000 7 H 1.093267 0.000000 8 H 1.092711 1.770577 0.000000 9 C 1.544342 2.144532 2.161922 0.000000 10 H 2.159677 2.419339 2.493816 1.093058 0.000000 11 H 2.156057 2.465586 3.054631 1.095253 1.765144 12 C 2.614464 3.511340 2.848142 1.525199 2.113344 13 H 3.532210 4.305399 3.706237 2.206449 2.354415 14 C 3.112695 4.168848 3.180717 2.576801 3.335699 15 H 4.180880 5.235646 4.153370 3.538946 4.170574 16 H 2.877118 3.951484 2.934775 2.880196 3.786319 11 12 13 14 15 11 H 0.000000 12 C 2.142977 0.000000 13 H 2.677541 1.088240 0.000000 14 C 3.127559 1.335531 2.075668 0.000000 15 H 4.044954 2.096846 2.375275 1.084766 0.000000 16 H 3.393447 2.124362 3.063176 1.082159 1.854054 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 2.564838 0.509478 -0.040973 2 1 0 3.056639 -0.022396 -0.849514 3 1 0 3.119159 1.293339 0.463353 4 6 0 1.319341 0.198084 0.327901 5 1 0 0.858257 0.751202 1.139964 6 6 0 0.510610 -0.912764 -0.336570 7 1 0 1.055123 -1.849349 -0.189778 8 1 0 0.443020 -0.722275 -1.410425 9 6 0 -0.913409 -1.108261 0.228179 10 1 0 -1.359651 -1.988550 -0.241646 11 1 0 -0.833440 -1.311840 1.301371 12 6 0 -1.898337 0.037896 0.022090 13 1 0 -2.943050 -0.266779 0.025978 14 6 0 -1.635647 1.334695 -0.159433 15 1 0 -2.453029 2.035864 -0.289687 16 1 0 -0.627411 1.726019 -0.196777 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4220979 2.1311468 1.7057523 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 217.8927371064 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= 3.15D-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= 0.999904 -0.005531 0.001114 0.012677 Ang= -1.59 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) = -234.618428664 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 0.001318918 -0.002673703 0.006149347 2 1 -0.001357564 0.000727441 -0.002071747 3 1 -0.000814431 0.000647111 -0.001816061 4 6 0.003847845 0.003808632 -0.006951641 5 1 0.000222137 0.000648728 0.002827212 6 6 -0.006590409 -0.004794059 0.009867419 7 1 0.002923978 0.001352274 -0.002548128 8 1 0.001210651 0.000518736 -0.002623123 9 6 -0.006401488 -0.009707935 -0.006892664 10 1 0.001748165 0.003920846 0.001379347 11 1 0.002378523 0.001462967 0.003604098 12 6 -0.001298455 0.004854715 -0.002117633 13 1 0.000499204 -0.000021136 0.002584187 14 6 0.005511404 0.001514702 0.000699227 15 1 -0.001767651 -0.001009908 -0.000825777 16 1 -0.001430828 -0.001249411 -0.001264063 ------------------------------------------------------------------- Cartesian Forces: Max 0.009867419 RMS 0.003642415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004715120 RMS 0.001719918 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.47D-03 DEPred=-5.65D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 5.0454D-01 8.5193D-01 Trust test= 1.14D+00 RLast= 2.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00237 0.00278 0.01250 0.01290 Eigenvalues --- 0.02681 0.02682 0.02689 0.02696 0.03594 Eigenvalues --- 0.03951 0.05237 0.05288 0.09528 0.09936 Eigenvalues --- 0.13121 0.13433 0.15061 0.16000 0.16000 Eigenvalues --- 0.16000 0.16088 0.16189 0.20789 0.22031 Eigenvalues --- 0.22356 0.27347 0.28451 0.28675 0.36231 Eigenvalues --- 0.37157 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37954 0.53842 Eigenvalues --- 0.54649 0.86117 RFO step: Lambda=-4.09901236D-03 EMin= 2.28413462D-03 Quartic linear search produced a step of 0.37812. Iteration 1 RMS(Cart)= 0.20378668 RMS(Int)= 0.02284140 Iteration 2 RMS(Cart)= 0.03955709 RMS(Int)= 0.00072659 Iteration 3 RMS(Cart)= 0.00128928 RMS(Int)= 0.00018407 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00018407 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05146 0.00137 0.00774 -0.00723 0.00051 2.05197 R2 2.04933 0.00073 0.00706 -0.00866 -0.00160 2.04773 R3 2.52425 -0.00171 -0.00978 0.01066 0.00088 2.52513 R4 2.05101 0.00192 0.01062 -0.00469 0.00593 2.05694 R5 2.88426 -0.00316 -0.00991 -0.00437 -0.01428 2.86998 R6 2.06598 0.00237 0.01145 -0.00970 0.00176 2.06773 R7 2.06493 0.00227 0.01137 -0.00956 0.00181 2.06673 R8 2.91838 -0.00249 -0.00781 -0.01670 -0.02451 2.89387 R9 2.06558 0.00206 0.01134 -0.01062 0.00073 2.06631 R10 2.06973 0.00295 0.01250 -0.00917 0.00333 2.07306 R11 2.88221 -0.00438 -0.02605 -0.01185 -0.03790 2.84431 R12 2.05648 0.00173 0.00929 -0.00800 0.00130 2.05777 R13 2.52379 -0.00094 -0.01079 0.01267 0.00188 2.52567 R14 2.04991 0.00088 0.00679 -0.00844 -0.00165 2.04826 R15 2.04498 0.00128 0.01369 -0.00384 0.00985 2.05484 A1 2.05888 -0.00281 -0.01073 -0.00777 -0.01857 2.04031 A2 2.11049 0.00163 0.00501 0.00658 0.01151 2.12200 A3 2.11377 0.00118 0.00570 0.00143 0.00705 2.12082 A4 2.07593 -0.00113 -0.00188 0.00254 0.00045 2.07638 A5 2.14540 0.00472 0.01616 0.00797 0.02392 2.16932 A6 2.06183 -0.00358 -0.01379 -0.01036 -0.02436 2.03747 A7 1.87669 -0.00040 0.01229 0.02081 0.03331 1.91000 A8 1.91106 0.00114 -0.00592 0.01165 0.00571 1.91677 A9 2.00591 0.00018 0.00269 -0.03831 -0.03549 1.97042 A10 1.88820 -0.00150 -0.00980 -0.02045 -0.03027 1.85793 A11 1.87728 0.00059 -0.00692 0.02080 0.01410 1.89138 A12 1.90118 -0.00015 0.00677 0.00587 0.01260 1.91378 A13 1.89780 -0.00038 0.00594 0.00567 0.01238 1.91019 A14 1.89076 0.00005 0.01142 0.01413 0.02543 1.91618 A15 2.03859 0.00137 -0.01277 -0.04851 -0.06079 1.97779 A16 1.87684 -0.00179 -0.01433 -0.02403 -0.03864 1.83819 A17 1.85822 0.00013 0.01244 0.03920 0.05199 1.91021 A18 1.89571 0.00033 -0.00381 0.01402 0.01035 1.90606 A19 1.99223 -0.00124 -0.00934 0.03893 0.02957 2.02180 A20 2.24086 0.00155 -0.00079 -0.06144 -0.06224 2.17862 A21 2.05010 -0.00031 0.01016 0.02250 0.03265 2.08275 A22 2.08949 0.00153 0.00469 0.01633 0.02102 2.11051 A23 2.14013 0.00106 0.00341 -0.01378 -0.01037 2.12976 A24 2.05348 -0.00260 -0.00808 -0.00262 -0.01070 2.04277 D1 -3.14083 0.00004 -0.01132 0.02150 0.01006 -3.13077 D2 0.00811 0.00053 0.01229 -0.00388 0.00853 0.01663 D3 0.01156 -0.00048 -0.00684 -0.00536 -0.01231 -0.00075 D4 -3.12269 0.00001 0.01678 -0.03073 -0.01384 -3.13653 D5 1.06004 -0.00018 -0.00932 0.09266 0.08348 1.14352 D6 -0.98763 0.00122 -0.00153 0.09903 0.09760 -0.89004 D7 -3.13370 0.00040 -0.00780 0.10986 0.10207 -3.03163 D8 -2.07427 0.00030 0.01448 0.06743 0.08189 -1.99238 D9 2.16124 0.00169 0.02227 0.07380 0.09600 2.25725 D10 0.01517 0.00087 0.01601 0.08463 0.10048 0.11565 D11 -3.03829 0.00287 0.00907 0.13305 0.14213 -2.89615 D12 -1.00348 0.00057 0.00141 0.11531 0.11689 -0.88659 D13 1.14271 0.00205 -0.00338 0.11050 0.10703 1.24975 D14 -0.94918 0.00290 0.02144 0.15024 0.17163 -0.77755 D15 1.08563 0.00060 0.01378 0.13251 0.14639 1.23201 D16 -3.05136 0.00208 0.00899 0.12770 0.13653 -2.91483 D17 1.09355 0.00137 0.00969 0.14054 0.15022 1.24377 D18 3.12835 -0.00093 0.00203 0.12280 0.12497 -3.02986 D19 -1.00864 0.00055 -0.00276 0.11799 0.11512 -0.89352 D20 2.70334 0.00120 0.03181 0.21581 0.24716 2.95050 D21 -0.43637 0.00147 0.02745 0.22331 0.25033 -0.18604 D22 0.58029 0.00069 0.02255 0.20999 0.23294 0.81323 D23 -2.55942 0.00096 0.01819 0.21749 0.23611 -2.32331 D24 -1.43621 0.00254 0.03455 0.21091 0.24548 -1.19074 D25 1.70726 0.00281 0.03018 0.21841 0.24865 1.95591 D26 -3.13752 -0.00015 0.00430 -0.00632 -0.00199 -3.13951 D27 0.01889 0.00038 0.00266 -0.00063 0.00205 0.02094 D28 0.00601 0.00013 -0.00006 0.00138 0.00129 0.00730 D29 -3.12077 0.00065 -0.00170 0.00707 0.00533 -3.11544 Item Value Threshold Converged? Maximum Force 0.004715 0.000450 NO RMS Force 0.001720 0.000300 NO Maximum Displacement 0.800537 0.001800 NO RMS Displacement 0.222263 0.001200 NO Predicted change in Energy=-3.682636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.010403 4.592825 -0.953106 2 1 0 -4.624210 4.787872 -1.949047 3 1 0 -6.079748 4.697694 -0.812670 4 6 0 -4.206685 4.227734 0.050031 5 1 0 -4.640664 4.032952 1.029075 6 6 0 -2.701526 4.067800 -0.074285 7 1 0 -2.247720 5.041822 -0.280703 8 1 0 -2.465879 3.428731 -0.929953 9 6 0 -2.056915 3.493396 1.190480 10 1 0 -0.973480 3.632944 1.142416 11 1 0 -2.384309 4.065966 2.067074 12 6 0 -2.365360 2.036238 1.407311 13 1 0 -1.785450 1.538670 2.183128 14 6 0 -3.276008 1.338552 0.721557 15 1 0 -3.448244 0.289356 0.932147 16 1 0 -3.862255 1.785018 -0.078044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085858 0.000000 3 H 1.083614 1.848803 0.000000 4 C 1.336239 2.117639 2.115060 0.000000 5 H 2.092655 3.072359 2.429994 1.088488 0.000000 6 C 2.525647 2.780280 3.514878 1.518729 2.231340 7 H 2.878565 2.914716 3.884051 2.147014 2.908525 8 H 2.798259 2.746673 3.831980 2.151553 2.988740 9 C 3.811402 4.257147 4.652540 2.541926 2.644415 10 H 4.648583 4.921264 5.570460 3.464202 3.690676 11 H 4.036760 4.654840 4.727397 2.723176 2.483882 12 C 4.370807 4.892754 5.080191 3.167861 3.050727 13 H 5.437292 5.974174 6.115164 4.200422 3.963020 14 C 4.050051 4.565916 4.636663 3.108774 3.035893 15 H 4.951198 5.469993 5.422420 4.106602 3.930111 16 H 3.157176 3.619167 3.733716 2.470202 2.623898 6 7 8 9 10 6 C 0.000000 7 H 1.094197 0.000000 8 H 1.093667 1.752479 0.000000 9 C 1.531369 2.144390 2.160479 0.000000 10 H 2.157684 2.373582 2.561966 1.093442 0.000000 11 H 2.164729 2.546176 3.065110 1.097015 1.741534 12 C 2.536804 3.449169 2.722488 1.505145 2.134706 13 H 3.511639 4.307695 3.704941 2.209072 2.475553 14 C 2.900377 3.971915 2.784356 2.519807 3.277650 15 H 3.980845 5.049574 3.779964 3.502628 4.165123 16 H 2.560938 3.640682 2.318924 2.790512 3.639969 11 12 13 14 15 11 H 0.000000 12 C 2.134348 0.000000 13 H 2.599871 1.088927 0.000000 14 C 3.169279 1.336527 2.097141 0.000000 15 H 4.084459 2.109507 2.427061 1.083894 0.000000 16 H 3.462453 2.123697 3.080049 1.087372 1.851727 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 2.500596 0.480206 0.013007 2 1 0 2.913722 0.235997 -0.961044 3 1 0 3.101456 1.112593 0.655870 4 6 0 1.301365 0.032791 0.396677 5 1 0 0.923929 0.312101 1.378682 6 6 0 0.410473 -0.860204 -0.449143 7 1 0 0.894207 -1.832028 -0.586349 8 1 0 0.293451 -0.428799 -1.447292 9 6 0 -0.967866 -1.091329 0.176839 10 1 0 -1.463959 -1.922441 -0.331847 11 1 0 -0.853034 -1.416015 1.218392 12 6 0 -1.854084 0.124428 0.131941 13 1 0 -2.898432 -0.039591 0.393085 14 6 0 -1.448384 1.352692 -0.204336 15 1 0 -2.142175 2.185394 -0.213660 16 1 0 -0.421765 1.561285 -0.495748 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3775084 2.2519910 1.8224620 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 220.6532963120 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= 2.88D-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= 0.999111 -0.035663 -0.002158 0.022381 Ang= -4.83 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) = -234.620660933 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0100 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 0.002115231 -0.002227061 0.004344207 2 1 -0.000033952 0.000356913 -0.001391593 3 1 -0.001433437 0.000672317 -0.000189699 4 6 -0.000751204 0.004047847 -0.007127342 5 1 0.000200032 0.000568416 0.000879426 6 6 -0.003636122 0.004456386 0.005291033 7 1 -0.000162258 0.002452006 -0.000815460 8 1 0.001358728 -0.000437489 -0.001389162 9 6 -0.000532576 -0.003933013 -0.004923861 10 1 0.003229340 -0.000596936 0.000214779 11 1 -0.000374039 0.001738288 0.001738605 12 6 -0.002482583 -0.001671108 -0.001486062 13 1 -0.001106489 -0.000473269 0.001767772 14 6 0.004352578 -0.000999112 0.000845347 15 1 -0.000640049 -0.001482562 -0.000044470 16 1 -0.000103200 -0.002471621 0.002286479 ------------------------------------------------------------------- Cartesian Forces: Max 0.007127342 RMS 0.002419151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017164053 RMS 0.003600711 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.23D-03 DEPred=-3.68D-03 R= 6.06D-01 TightC=F SS= 1.41D+00 RLast= 7.74D-01 DXNew= 8.4853D-01 2.3212D+00 Trust test= 6.06D-01 RLast= 7.74D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00237 0.00848 0.01269 0.01374 Eigenvalues --- 0.02670 0.02682 0.02689 0.02803 0.03717 Eigenvalues --- 0.03915 0.05098 0.05278 0.09265 0.09475 Eigenvalues --- 0.12672 0.13277 0.13710 0.16000 0.16000 Eigenvalues --- 0.16009 0.16083 0.16220 0.19792 0.21967 Eigenvalues --- 0.22410 0.27244 0.28491 0.28692 0.35897 Eigenvalues --- 0.37134 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37260 0.37852 0.53816 Eigenvalues --- 0.54610 0.95804 RFO step: Lambda=-2.70921476D-03 EMin= 1.90675277D-03 Quartic linear search produced a step of -0.16949. Iteration 1 RMS(Cart)= 0.08097157 RMS(Int)= 0.00355719 Iteration 2 RMS(Cart)= 0.00650310 RMS(Int)= 0.00021332 Iteration 3 RMS(Cart)= 0.00003152 RMS(Int)= 0.00021258 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05197 0.00133 -0.00009 0.00870 0.00861 2.06059 R2 2.04773 0.00146 0.00027 0.00694 0.00721 2.05494 R3 2.52513 -0.00279 -0.00015 -0.01045 -0.01060 2.51453 R4 2.05694 0.00061 -0.00100 0.01044 0.00944 2.06638 R5 2.86998 -0.00002 0.00242 -0.01517 -0.01275 2.85724 R6 2.06773 0.00227 -0.00030 0.01437 0.01407 2.08181 R7 2.06673 0.00164 -0.00031 0.01288 0.01257 2.07930 R8 2.89387 0.00503 0.00415 -0.00197 0.00218 2.89605 R9 2.06631 0.00311 -0.00012 0.01518 0.01506 2.08137 R10 2.07306 0.00241 -0.00056 0.01658 0.01601 2.08907 R11 2.84431 0.00735 0.00642 -0.01077 -0.00434 2.83997 R12 2.05777 0.00089 -0.00022 0.00932 0.00910 2.06687 R13 2.52567 -0.00146 -0.00032 -0.00757 -0.00789 2.51778 R14 2.04826 0.00153 0.00028 0.00729 0.00757 2.05583 R15 2.05484 -0.00264 -0.00167 0.00434 0.00267 2.05750 A1 2.04031 -0.00072 0.00315 -0.02335 -0.02020 2.02012 A2 2.12200 0.00041 -0.00195 0.01336 0.01142 2.13342 A3 2.12082 0.00031 -0.00120 0.00995 0.00876 2.12958 A4 2.07638 -0.00082 -0.00008 -0.00440 -0.00451 2.07187 A5 2.16932 0.00243 -0.00405 0.03493 0.03084 2.20016 A6 2.03747 -0.00161 0.00413 -0.03045 -0.02635 2.01111 A7 1.91000 -0.00353 -0.00565 0.00920 0.00327 1.91327 A8 1.91677 -0.00040 -0.00097 -0.00179 -0.00270 1.91407 A9 1.97042 0.00594 0.00602 0.01289 0.01876 1.98918 A10 1.85793 0.00051 0.00513 -0.02608 -0.02092 1.83701 A11 1.89138 -0.00046 -0.00239 0.01068 0.00805 1.89943 A12 1.91378 -0.00238 -0.00213 -0.00702 -0.00913 1.90465 A13 1.91019 -0.00336 -0.00210 0.00564 0.00254 1.91273 A14 1.91618 -0.00596 -0.00431 -0.01535 -0.01941 1.89677 A15 1.97779 0.01716 0.01030 0.04224 0.05206 2.02985 A16 1.83819 0.00216 0.00655 -0.03304 -0.02660 1.81159 A17 1.91021 -0.00690 -0.00881 0.01288 0.00310 1.91331 A18 1.90606 -0.00424 -0.00175 -0.01790 -0.01938 1.88668 A19 2.02180 -0.00555 -0.00501 -0.01542 -0.02051 2.00129 A20 2.17862 0.01236 0.01055 0.02535 0.03581 2.21443 A21 2.08275 -0.00681 -0.00553 -0.00983 -0.01545 2.06730 A22 2.11051 -0.00057 -0.00356 0.01296 0.00924 2.11974 A23 2.12976 0.00221 0.00176 0.00982 0.01142 2.14119 A24 2.04277 -0.00163 0.00181 -0.02226 -0.02061 2.02216 D1 -3.13077 -0.00014 -0.00170 0.01295 0.01130 -3.11947 D2 0.01663 0.00013 -0.00145 -0.00297 -0.00446 0.01217 D3 -0.00075 0.00023 0.00209 0.00771 0.00985 0.00910 D4 -3.13653 0.00050 0.00235 -0.00821 -0.00592 3.14074 D5 1.14352 -0.00060 -0.01415 0.02409 0.00986 1.15338 D6 -0.89004 0.00106 -0.01654 0.05129 0.03473 -0.85531 D7 -3.03163 0.00027 -0.01730 0.05266 0.03537 -2.99626 D8 -1.99238 -0.00033 -0.01388 0.00841 -0.00548 -1.99786 D9 2.25725 0.00132 -0.01627 0.03562 0.01939 2.27663 D10 0.11565 0.00054 -0.01703 0.03698 0.02003 0.13568 D11 -2.89615 0.00240 -0.02409 -0.06471 -0.08875 -2.98490 D12 -0.88659 -0.00023 -0.01981 -0.10978 -0.12958 -1.01618 D13 1.24975 0.00189 -0.01814 -0.11473 -0.13313 1.11662 D14 -0.77755 0.00146 -0.02909 -0.03731 -0.06622 -0.84377 D15 1.23201 -0.00117 -0.02481 -0.08237 -0.10705 1.12496 D16 -2.91483 0.00095 -0.02314 -0.08733 -0.11060 -3.02543 D17 1.24377 0.00052 -0.02546 -0.06624 -0.09158 1.15219 D18 -3.02986 -0.00211 -0.02118 -0.11131 -0.13241 3.12092 D19 -0.89352 0.00001 -0.01951 -0.11627 -0.13596 -1.02948 D20 2.95050 0.00134 -0.04189 0.21618 0.17457 3.12507 D21 -0.18604 0.00129 -0.04243 0.19185 0.14971 -0.03633 D22 0.81323 -0.00114 -0.03948 0.17017 0.13047 0.94370 D23 -2.32331 -0.00119 -0.04002 0.14584 0.10561 -2.21770 D24 -1.19074 0.00240 -0.04160 0.21239 0.17071 -1.02003 D25 1.95591 0.00235 -0.04214 0.18806 0.14585 2.10176 D26 -3.13951 0.00008 0.00034 0.01488 0.01522 -3.12429 D27 0.02094 -0.00080 -0.00035 -0.01846 -0.01880 0.00214 D28 0.00730 0.00003 -0.00022 -0.01023 -0.01046 -0.00316 D29 -3.11544 -0.00085 -0.00090 -0.04357 -0.04448 3.12327 Item Value Threshold Converged? Maximum Force 0.017164 0.000450 NO RMS Force 0.003601 0.000300 NO Maximum Displacement 0.237019 0.001800 NO RMS Displacement 0.081997 0.001200 NO Predicted change in Energy=-1.815078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.024449 4.609301 -0.948801 2 1 0 -4.666199 4.865029 -1.946431 3 1 0 -6.100456 4.669380 -0.803536 4 6 0 -4.200859 4.233343 0.026356 5 1 0 -4.624577 3.969684 0.999314 6 6 0 -2.696712 4.117177 -0.074355 7 1 0 -2.257888 5.116092 -0.226745 8 1 0 -2.429022 3.543089 -0.974059 9 6 0 -2.038963 3.469349 1.148884 10 1 0 -0.944321 3.565475 1.073876 11 1 0 -2.295038 4.063929 2.044988 12 6 0 -2.402437 2.036500 1.419771 13 1 0 -1.905683 1.596084 2.288987 14 6 0 -3.262619 1.286169 0.732564 15 1 0 -3.472139 0.257376 1.017547 16 1 0 -3.807497 1.659593 -0.132948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090416 0.000000 3 H 1.087429 1.844338 0.000000 4 C 1.330630 2.123077 2.118329 0.000000 5 H 2.089057 3.079089 2.432707 1.093481 0.000000 6 C 2.534798 2.818302 3.524501 1.511984 2.211602 7 H 2.903801 2.969901 3.911210 2.149056 2.901497 8 H 2.806009 2.774525 3.844091 2.148647 2.982724 9 C 3.822682 4.293165 4.663447 2.552949 2.637822 10 H 4.672071 4.966233 5.597233 3.485454 3.703138 11 H 4.087773 4.711220 4.791855 2.781319 2.555204 12 C 4.370856 4.945353 5.054750 3.162602 2.975213 13 H 5.411973 6.020400 6.050204 4.164429 3.832704 14 C 4.119981 4.685648 4.675365 3.172517 3.021149 15 H 5.021498 5.607264 5.448869 4.161947 3.887117 16 H 3.293534 3.781655 3.842677 2.608506 2.699289 6 7 8 9 10 6 C 0.000000 7 H 1.101644 0.000000 8 H 1.100319 1.749886 0.000000 9 C 1.532523 2.156860 2.159738 0.000000 10 H 2.166492 2.412776 2.529601 1.101412 0.000000 11 H 2.157729 2.503837 3.066573 1.105488 1.736649 12 C 2.578416 3.495110 2.828594 1.502847 2.140914 13 H 3.545000 4.340900 3.835646 2.196980 2.505836 14 C 2.997662 4.074073 2.949769 2.537111 3.268981 15 H 4.085535 5.160405 3.981268 3.519661 4.163719 16 H 2.697591 3.789125 2.480971 2.836551 3.645078 11 12 13 14 15 11 H 0.000000 12 C 2.124358 0.000000 13 H 2.510257 1.093740 0.000000 14 C 3.220966 1.332353 2.088007 0.000000 15 H 4.114734 2.114551 2.421256 1.087900 0.000000 16 H 3.579354 2.127720 3.080049 1.088783 1.844537 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 2.504932 0.525369 0.026494 2 1 0 2.981731 0.248219 -0.914175 3 1 0 3.063151 1.216800 0.653245 4 6 0 1.309717 0.059893 0.380569 5 1 0 0.876085 0.392284 1.327764 6 6 0 0.456302 -0.899891 -0.417300 7 1 0 0.956822 -1.879553 -0.475267 8 1 0 0.381156 -0.551184 -1.458193 9 6 0 -0.953906 -1.097684 0.149107 10 1 0 -1.453866 -1.921576 -0.384137 11 1 0 -0.869690 -1.468250 1.187227 12 6 0 -1.844477 0.112845 0.156292 13 1 0 -2.849437 -0.062178 0.550867 14 6 0 -1.524116 1.343521 -0.241161 15 1 0 -2.237511 2.162755 -0.182412 16 1 0 -0.539157 1.598364 -0.628923 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2471705 2.2214409 1.7870752 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 219.5155431768 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= 2.99D-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= 0.999922 0.008440 0.001529 -0.009099 Ang= 1.43 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) = -234.621871987 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 -0.002016441 0.000851176 -0.004903601 2 1 0.000367711 -0.000353618 0.001508084 3 1 0.001269236 0.000093728 0.000999931 4 6 -0.001383513 -0.001057222 0.006068095 5 1 -0.000040133 0.002002728 -0.001884715 6 6 0.003137261 0.000149560 -0.005579452 7 1 -0.001056582 -0.001802941 0.001707717 8 1 -0.000456787 0.000819496 0.000828827 9 6 0.000409743 0.006087691 0.003663906 10 1 -0.001411673 -0.001872614 -0.001223119 11 1 0.000060555 -0.001353656 -0.001402995 12 6 0.001709485 -0.002037155 0.002822504 13 1 -0.000777096 0.000649057 -0.001600064 14 6 -0.002527810 -0.002802649 -0.002972419 15 1 0.001100722 0.001089718 0.000201400 16 1 0.001615322 -0.000463299 0.001765900 ------------------------------------------------------------------- Cartesian Forces: Max 0.006087691 RMS 0.002249037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003839908 RMS 0.001396648 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.21D-03 DEPred=-1.82D-03 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 1.4270D+00 1.5421D+00 Trust test= 6.67D-01 RLast= 5.14D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00247 0.00877 0.01280 0.01484 Eigenvalues --- 0.02672 0.02680 0.02690 0.02744 0.03604 Eigenvalues --- 0.04635 0.05153 0.05230 0.09482 0.09975 Eigenvalues --- 0.13116 0.13499 0.14511 0.15997 0.16000 Eigenvalues --- 0.16043 0.16081 0.16231 0.20434 0.21937 Eigenvalues --- 0.22070 0.27072 0.28562 0.28693 0.36492 Eigenvalues --- 0.37135 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37287 0.38306 0.53915 Eigenvalues --- 0.54862 0.73130 RFO step: Lambda=-6.95793935D-04 EMin= 2.21401800D-03 Quartic linear search produced a step of -0.14068. Iteration 1 RMS(Cart)= 0.03785721 RMS(Int)= 0.00085522 Iteration 2 RMS(Cart)= 0.00101106 RMS(Int)= 0.00003598 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00003598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06059 -0.00134 -0.00121 -0.00312 -0.00433 2.05625 R2 2.05494 -0.00112 -0.00101 -0.00233 -0.00335 2.05160 R3 2.51453 0.00216 0.00149 0.00295 0.00444 2.51897 R4 2.06638 -0.00214 -0.00133 -0.00437 -0.00570 2.06068 R5 2.85724 0.00203 0.00179 0.00646 0.00825 2.86549 R6 2.08181 -0.00229 -0.00198 -0.00523 -0.00721 2.07459 R7 2.07930 -0.00122 -0.00177 -0.00316 -0.00492 2.07438 R8 2.89605 0.00138 -0.00031 0.00517 0.00487 2.90092 R9 2.08137 -0.00148 -0.00212 -0.00269 -0.00481 2.07656 R10 2.08907 -0.00188 -0.00225 -0.00444 -0.00669 2.08238 R11 2.83997 0.00317 0.00061 0.01044 0.01105 2.85102 R12 2.06687 -0.00189 -0.00128 -0.00480 -0.00608 2.06079 R13 2.51778 0.00162 0.00111 0.00232 0.00343 2.52122 R14 2.05583 -0.00119 -0.00107 -0.00267 -0.00374 2.05210 R15 2.05750 -0.00237 -0.00038 -0.00505 -0.00542 2.05208 A1 2.02012 0.00131 0.00284 0.00813 0.01090 2.03102 A2 2.13342 -0.00043 -0.00161 -0.00277 -0.00445 2.12897 A3 2.12958 -0.00087 -0.00123 -0.00512 -0.00643 2.12315 A4 2.07187 0.00015 0.00063 -0.00005 0.00052 2.07239 A5 2.20016 -0.00254 -0.00434 -0.00886 -0.01327 2.18690 A6 2.01111 0.00239 0.00371 0.00908 0.01272 2.02384 A7 1.91327 -0.00136 -0.00046 -0.00466 -0.00516 1.90811 A8 1.91407 0.00013 0.00038 0.00187 0.00224 1.91632 A9 1.98918 0.00194 -0.00264 -0.00034 -0.00300 1.98617 A10 1.83701 0.00063 0.00294 0.00675 0.00972 1.84673 A11 1.89943 -0.00110 -0.00113 -0.00846 -0.00961 1.88982 A12 1.90465 -0.00035 0.00128 0.00539 0.00668 1.91133 A13 1.91273 -0.00090 -0.00036 -0.00419 -0.00453 1.90820 A14 1.89677 -0.00107 0.00273 0.00220 0.00490 1.90167 A15 2.02985 0.00384 -0.00732 0.00688 -0.00045 2.02940 A16 1.81159 0.00119 0.00374 0.01357 0.01736 1.82895 A17 1.91331 -0.00289 -0.00044 -0.01515 -0.01551 1.89780 A18 1.88668 -0.00041 0.00273 -0.00214 0.00056 1.88724 A19 2.00129 -0.00113 0.00289 0.00179 0.00458 2.00586 A20 2.21443 0.00242 -0.00504 0.00000 -0.00514 2.20929 A21 2.06730 -0.00127 0.00217 -0.00138 0.00069 2.06800 A22 2.11974 -0.00096 -0.00130 -0.00349 -0.00477 2.11498 A23 2.14119 -0.00002 -0.00161 -0.00372 -0.00531 2.13588 A24 2.02216 0.00099 0.00290 0.00713 0.01005 2.03221 D1 -3.11947 -0.00040 -0.00159 -0.01661 -0.01817 -3.13764 D2 0.01217 0.00020 0.00063 0.00405 0.00465 0.01682 D3 0.00910 0.00012 -0.00139 0.00671 0.00535 0.01445 D4 3.14074 0.00073 0.00083 0.02737 0.02817 -3.11427 D5 1.15338 0.00055 -0.00139 0.05956 0.05815 1.21152 D6 -0.85531 0.00048 -0.00489 0.05303 0.04812 -0.80719 D7 -2.99626 -0.00055 -0.00498 0.04483 0.03984 -2.95642 D8 -1.99786 0.00112 0.00077 0.07955 0.08034 -1.91752 D9 2.27663 0.00105 -0.00273 0.07302 0.07032 2.34695 D10 0.13568 0.00003 -0.00282 0.06482 0.06203 0.19772 D11 -2.98490 0.00073 0.01249 -0.03848 -0.02601 -3.01092 D12 -1.01618 0.00110 0.01823 -0.02346 -0.00524 -1.02142 D13 1.11662 0.00243 0.01873 -0.01965 -0.00090 1.11572 D14 -0.84377 -0.00052 0.00932 -0.05106 -0.04174 -0.88551 D15 1.12496 -0.00014 0.01506 -0.03604 -0.02098 1.10398 D16 -3.02543 0.00119 0.01556 -0.03223 -0.01663 -3.04206 D17 1.15219 -0.00054 0.01288 -0.04473 -0.03187 1.12032 D18 3.12092 -0.00017 0.01863 -0.02971 -0.01110 3.10981 D19 -1.02948 0.00117 0.01913 -0.02590 -0.00676 -1.03623 D20 3.12507 -0.00042 -0.02456 0.05775 0.03318 -3.12494 D21 -0.03633 0.00031 -0.02106 0.08306 0.06201 0.02568 D22 0.94370 0.00027 -0.01836 0.07100 0.05262 0.99632 D23 -2.21770 0.00099 -0.01486 0.09632 0.08145 -2.13624 D24 -1.02003 0.00055 -0.02402 0.06378 0.03978 -0.98025 D25 2.10176 0.00127 -0.02052 0.08910 0.06861 2.17037 D26 -3.12429 -0.00068 -0.00214 -0.02112 -0.02325 3.13565 D27 0.00214 -0.00014 0.00264 -0.02783 -0.02517 -0.02303 D28 -0.00316 0.00007 0.00147 0.00508 0.00654 0.00337 D29 3.12327 0.00061 0.00626 -0.00163 0.00461 3.12788 Item Value Threshold Converged? Maximum Force 0.003840 0.000450 NO RMS Force 0.001397 0.000300 NO Maximum Displacement 0.163628 0.001800 NO RMS Displacement 0.037791 0.001200 NO Predicted change in Energy=-4.111006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.030409 4.591398 -0.948338 2 1 0 -4.667279 4.793679 -1.953937 3 1 0 -6.100233 4.691138 -0.792831 4 6 0 -4.208146 4.250898 0.044023 5 1 0 -4.629598 4.056273 1.030740 6 6 0 -2.701811 4.120978 -0.071702 7 1 0 -2.261032 5.116506 -0.212628 8 1 0 -2.446092 3.550257 -0.973843 9 6 0 -2.040392 3.470306 1.151279 10 1 0 -0.947966 3.533761 1.050830 11 1 0 -2.275832 4.068544 2.046244 12 6 0 -2.418809 2.037019 1.431728 13 1 0 -1.948967 1.601880 2.314418 14 6 0 -3.244693 1.276959 0.710456 15 1 0 -3.451803 0.248629 0.991302 16 1 0 -3.755797 1.649345 -0.172331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088123 0.000000 3 H 1.085658 1.847171 0.000000 4 C 1.332980 2.120674 2.115213 0.000000 5 H 2.088961 3.074652 2.427186 1.090464 0.000000 6 C 2.532223 2.803284 3.520565 1.516350 2.221695 7 H 2.913152 2.987708 3.906026 2.146253 2.877527 8 H 2.786274 2.727702 3.832378 2.152158 3.007009 9 C 3.821706 4.277174 4.663936 2.556266 2.657418 10 H 4.667077 4.944625 5.593251 3.486649 3.718580 11 H 4.102267 4.716598 4.803542 2.788545 2.563516 12 C 4.360048 4.910960 5.054294 3.166814 3.020888 13 H 5.392410 5.982948 6.035853 4.156426 3.854563 14 C 4.114108 4.635738 4.697935 3.196355 3.121719 15 H 5.011371 5.550612 5.471123 4.181811 3.985838 16 H 3.298863 3.727165 3.890231 2.649435 2.829171 6 7 8 9 10 6 C 0.000000 7 H 1.097826 0.000000 8 H 1.097713 1.751237 0.000000 9 C 1.535099 2.149162 2.164977 0.000000 10 H 2.163533 2.413618 2.518721 1.098868 0.000000 11 H 2.160996 2.490170 3.068964 1.101946 1.743580 12 C 2.585203 3.494573 2.842077 1.508696 2.132768 13 H 3.550521 4.340040 3.854344 2.202787 2.516113 14 C 2.999156 4.069619 2.939815 2.540756 3.237896 15 H 4.085039 5.153989 3.971649 3.520919 4.130960 16 H 2.688862 3.775864 2.443607 2.830275 3.595978 11 12 13 14 15 11 H 0.000000 12 C 2.127244 0.000000 13 H 2.502637 1.090523 0.000000 14 C 3.242834 1.334171 2.087385 0.000000 15 H 4.133710 2.111727 2.416700 1.085924 0.000000 16 H 3.600680 2.123872 3.074217 1.085915 1.846201 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 2.496047 0.540190 0.022923 2 1 0 2.935163 0.314303 -0.946697 3 1 0 3.074378 1.187259 0.675218 4 6 0 1.317855 0.041950 0.397697 5 1 0 0.925472 0.306125 1.380224 6 6 0 0.458769 -0.893730 -0.430429 7 1 0 0.950015 -1.873137 -0.498706 8 1 0 0.389954 -0.521202 -1.460701 9 6 0 -0.953186 -1.101661 0.134970 10 1 0 -1.462824 -1.887851 -0.439213 11 1 0 -0.873611 -1.506334 1.156827 12 6 0 -1.840606 0.117587 0.180626 13 1 0 -2.832546 -0.051393 0.601031 14 6 0 -1.530006 1.343485 -0.244474 15 1 0 -2.242150 2.160247 -0.173902 16 1 0 -0.557095 1.585058 -0.661965 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1990621 2.2182334 1.7898677 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 219.3143902695 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= 3.03D-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= 0.999979 -0.006369 -0.001134 -0.000473 Ang= -0.74 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) = -234.622383253 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 0.000186440 0.000258927 -0.000332556 2 1 0.000102337 -0.000393945 -0.000022572 3 1 -0.000070011 -0.000212396 0.000114124 4 6 0.000333060 0.001199141 0.000468350 5 1 0.000093551 0.000828024 -0.000162400 6 6 -0.000516200 -0.001607610 -0.000237710 7 1 -0.000082289 0.000197800 0.000556885 8 1 -0.000013582 0.000397538 -0.000133451 9 6 -0.001610105 0.000470185 0.001412442 10 1 0.000172519 -0.000314219 -0.000172403 11 1 0.000349231 0.000027219 -0.000406077 12 6 0.000294266 -0.000346856 -0.001895196 13 1 0.000101756 0.000267127 0.000186500 14 6 0.000163565 -0.000278878 0.000212924 15 1 0.000182478 -0.000090571 0.000129723 16 1 0.000312983 -0.000401487 0.000281417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895196 RMS 0.000578900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002561934 RMS 0.000726557 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -5.11D-04 DEPred=-4.11D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 2.4000D+00 6.8437D-01 Trust test= 1.24D+00 RLast= 2.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00265 0.00876 0.01269 0.01522 Eigenvalues --- 0.02644 0.02686 0.02735 0.02808 0.03621 Eigenvalues --- 0.04477 0.05032 0.05243 0.09441 0.09976 Eigenvalues --- 0.13039 0.13412 0.14757 0.15983 0.16000 Eigenvalues --- 0.16035 0.16124 0.16208 0.20376 0.21932 Eigenvalues --- 0.22234 0.28217 0.28666 0.28805 0.36088 Eigenvalues --- 0.37128 0.37168 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37331 0.38503 0.53750 Eigenvalues --- 0.54646 0.68544 RFO step: Lambda=-5.09193653D-04 EMin= 1.53740616D-03 Quartic linear search produced a step of 0.49316. Iteration 1 RMS(Cart)= 0.09808936 RMS(Int)= 0.00527927 Iteration 2 RMS(Cart)= 0.00742601 RMS(Int)= 0.00004289 Iteration 3 RMS(Cart)= 0.00002299 RMS(Int)= 0.00003712 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05625 -0.00002 -0.00214 -0.00031 -0.00245 2.05380 R2 2.05160 0.00007 -0.00165 0.00000 -0.00165 2.04995 R3 2.51897 -0.00004 0.00219 -0.00013 0.00206 2.52103 R4 2.06068 -0.00033 -0.00281 -0.00048 -0.00329 2.05738 R5 2.86549 -0.00049 0.00407 -0.00339 0.00068 2.86617 R6 2.07459 0.00007 -0.00356 -0.00001 -0.00357 2.07102 R7 2.07438 -0.00010 -0.00243 -0.00061 -0.00304 2.07134 R8 2.90092 0.00007 0.00240 -0.00227 0.00013 2.90105 R9 2.07656 0.00017 -0.00237 0.00089 -0.00148 2.07508 R10 2.08238 -0.00039 -0.00330 -0.00159 -0.00489 2.07748 R11 2.85102 0.00034 0.00545 -0.00283 0.00262 2.85364 R12 2.06079 0.00009 -0.00300 -0.00020 -0.00320 2.05759 R13 2.52122 -0.00031 0.00169 -0.00076 0.00093 2.52215 R14 2.05210 0.00008 -0.00184 -0.00010 -0.00194 2.05016 R15 2.05208 -0.00051 -0.00267 -0.00046 -0.00313 2.04895 A1 2.03102 0.00022 0.00538 0.00156 0.00689 2.03791 A2 2.12897 -0.00012 -0.00219 -0.00037 -0.00261 2.12635 A3 2.12315 -0.00010 -0.00317 -0.00101 -0.00423 2.11892 A4 2.07239 0.00017 0.00026 0.00171 0.00193 2.07432 A5 2.18690 -0.00058 -0.00654 -0.00148 -0.00806 2.17883 A6 2.02384 0.00042 0.00627 -0.00007 0.00617 2.03001 A7 1.90811 -0.00124 -0.00255 -0.00305 -0.00567 1.90244 A8 1.91632 -0.00004 0.00111 0.00159 0.00268 1.91900 A9 1.98617 0.00195 -0.00148 0.00180 0.00026 1.98643 A10 1.84673 0.00031 0.00479 -0.00003 0.00481 1.85153 A11 1.88982 -0.00053 -0.00474 -0.00430 -0.00908 1.88074 A12 1.91133 -0.00058 0.00329 0.00375 0.00705 1.91838 A13 1.90820 -0.00054 -0.00223 -0.00348 -0.00584 1.90236 A14 1.90167 -0.00090 0.00242 0.00343 0.00583 1.90750 A15 2.02940 0.00247 -0.00022 0.00010 -0.00021 2.02920 A16 1.82895 0.00031 0.00856 0.00074 0.00935 1.83830 A17 1.89780 -0.00160 -0.00765 -0.00609 -0.01383 1.88397 A18 1.88724 0.00007 0.00028 0.00548 0.00575 1.89300 A19 2.00586 -0.00160 0.00226 -0.00194 0.00023 2.00610 A20 2.20929 0.00256 -0.00254 -0.00088 -0.00349 2.20579 A21 2.06800 -0.00096 0.00034 0.00283 0.00309 2.07109 A22 2.11498 -0.00041 -0.00235 0.00009 -0.00226 2.11272 A23 2.13588 0.00040 -0.00262 -0.00177 -0.00439 2.13148 A24 2.03221 0.00001 0.00496 0.00160 0.00655 2.03876 D1 -3.13764 0.00029 -0.00896 0.02248 0.01353 -3.12411 D2 0.01682 0.00036 0.00229 0.00665 0.00893 0.02574 D3 0.01445 -0.00019 0.00264 0.00137 0.00403 0.01848 D4 -3.11427 -0.00013 0.01389 -0.01446 -0.00058 -3.11485 D5 1.21152 0.00042 0.02868 0.17142 0.20007 1.41160 D6 -0.80719 0.00077 0.02373 0.17230 0.19602 -0.61117 D7 -2.95642 0.00016 0.01965 0.16489 0.18453 -2.77189 D8 -1.91752 0.00048 0.03962 0.15598 0.19560 -1.72193 D9 2.34695 0.00083 0.03468 0.15685 0.19154 2.53850 D10 0.19772 0.00022 0.03059 0.14944 0.18005 0.37777 D11 -3.01092 0.00085 -0.01283 -0.02083 -0.03366 -3.04458 D12 -1.02142 0.00045 -0.00259 -0.01996 -0.02256 -1.04398 D13 1.11572 0.00159 -0.00044 -0.00985 -0.01031 1.10541 D14 -0.88551 0.00016 -0.02059 -0.02665 -0.04720 -0.93272 D15 1.10398 -0.00024 -0.01034 -0.02578 -0.03610 1.06788 D16 -3.04206 0.00091 -0.00820 -0.01567 -0.02386 -3.06592 D17 1.12032 -0.00005 -0.01572 -0.02705 -0.04277 1.07755 D18 3.10981 -0.00045 -0.00548 -0.02617 -0.03167 3.07814 D19 -1.03623 0.00069 -0.00333 -0.01607 -0.01942 -1.05565 D20 -3.12494 -0.00012 0.01636 0.01762 0.03402 -3.09092 D21 0.02568 0.00003 0.03058 0.01683 0.04745 0.07313 D22 0.99632 0.00009 0.02595 0.02721 0.05310 1.04942 D23 -2.13624 0.00024 0.04017 0.02642 0.06653 -2.06971 D24 -0.98025 0.00050 0.01962 0.02661 0.04625 -0.93400 D25 2.17037 0.00065 0.03384 0.02582 0.05968 2.23004 D26 3.13565 -0.00016 -0.01147 -0.00386 -0.01532 3.12032 D27 -0.02303 0.00009 -0.01242 -0.00939 -0.02181 -0.04484 D28 0.00337 0.00000 0.00322 -0.00466 -0.00143 0.00194 D29 3.12788 0.00025 0.00227 -0.01019 -0.00792 3.11996 Item Value Threshold Converged? Maximum Force 0.002562 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.509061 0.001800 NO RMS Displacement 0.098702 0.001200 NO Predicted change in Energy=-3.439624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.031370 4.494226 -0.939664 2 1 0 -4.681204 4.524296 -1.968096 3 1 0 -6.097212 4.621045 -0.782631 4 6 0 -4.194846 4.311605 0.083380 5 1 0 -4.600278 4.273173 1.093063 6 6 0 -2.691127 4.159471 -0.043495 7 1 0 -2.239340 5.152720 -0.145614 8 1 0 -2.446376 3.618340 -0.964754 9 6 0 -2.034400 3.467788 1.159428 10 1 0 -0.943920 3.488262 1.032038 11 1 0 -2.231886 4.054331 2.068026 12 6 0 -2.446204 2.037536 1.414651 13 1 0 -2.005495 1.584049 2.301035 14 6 0 -3.259211 1.300226 0.655228 15 1 0 -3.482249 0.269778 0.911019 16 1 0 -3.743738 1.700723 -0.228202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086826 0.000000 3 H 1.084786 1.849260 0.000000 4 C 1.334070 2.119040 2.112989 0.000000 5 H 2.089662 3.072508 2.424883 1.088721 0.000000 6 C 2.528224 2.792416 3.515790 1.516710 2.224758 7 H 2.976502 3.111118 3.946092 2.141008 2.807482 8 H 2.729469 2.611878 3.790407 2.153218 3.050035 9 C 3.800209 4.231216 4.648444 2.556840 2.690126 10 H 4.648313 4.903209 5.579662 3.485163 3.740155 11 H 4.132411 4.744503 4.836130 2.803252 2.570549 12 C 4.273314 4.756278 4.983214 3.162502 3.121142 13 H 5.303506 5.833520 5.956046 4.141354 3.927274 14 C 3.985707 4.393008 4.598861 3.204812 3.290680 15 H 4.865260 5.275198 5.351635 4.186782 4.160565 16 H 3.157187 3.446540 3.791373 2.667824 3.016107 6 7 8 9 10 6 C 0.000000 7 H 1.095939 0.000000 8 H 1.096104 1.751620 0.000000 9 C 1.535168 2.141058 2.168995 0.000000 10 H 2.158710 2.415656 2.502293 1.098086 0.000000 11 H 2.163442 2.471177 3.071457 1.099356 1.747158 12 C 2.586269 3.490214 2.856661 1.510080 2.123171 13 H 3.549607 4.333149 3.872737 2.202856 2.522562 14 C 2.997701 4.064872 2.942566 2.540217 3.207812 15 H 4.082485 5.148244 3.975478 3.519267 4.100780 16 H 2.680960 3.766472 2.429591 2.823096 3.552813 11 12 13 14 15 11 H 0.000000 12 C 2.130797 0.000000 13 H 2.491554 1.088830 0.000000 14 C 3.261363 1.334664 2.088311 0.000000 15 H 4.150291 2.109976 2.416662 1.084895 0.000000 16 H 3.619093 2.120378 3.071180 1.084257 1.847648 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 2.432811 0.579099 0.009336 2 1 0 2.768865 0.517117 -1.022370 3 1 0 3.037408 1.174571 0.685085 4 6 0 1.331579 -0.045875 0.429381 5 1 0 1.030441 0.062773 1.469970 6 6 0 0.449028 -0.923097 -0.437795 7 1 0 0.900956 -1.918538 -0.514870 8 1 0 0.414195 -0.525520 -1.458658 9 6 0 -0.976563 -1.096811 0.104658 10 1 0 -1.512669 -1.819928 -0.524220 11 1 0 -0.932043 -1.556264 1.102408 12 6 0 -1.815552 0.155712 0.191997 13 1 0 -2.804664 0.016500 0.625390 14 6 0 -1.465735 1.373723 -0.226817 15 1 0 -2.147491 2.213023 -0.138592 16 1 0 -0.488404 1.579759 -0.648701 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9702753 2.2892587 1.8236561 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 219.6830399683 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= 3.15D-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= 0.999896 -0.013017 -0.001247 0.006145 Ang= -1.66 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) = -234.622921793 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 0.000746526 -0.000508108 0.002097953 2 1 0.000040402 -0.000013560 -0.000680946 3 1 -0.000739034 0.000148362 -0.000362825 4 6 0.001617714 0.000386815 -0.003653696 5 1 0.000174495 0.001206329 0.001131607 6 6 -0.002776633 -0.001286055 0.002340480 7 1 0.000668119 0.001645087 0.000039344 8 1 -0.000134980 0.000217918 -0.000660617 9 6 -0.001389777 -0.002822036 -0.000270218 10 1 0.000972573 0.000889618 0.000582484 11 1 0.000198021 0.000772254 0.000394229 12 6 -0.000678179 0.000408263 -0.003350537 13 1 0.000679197 -0.000369589 0.000943574 14 6 0.001058949 0.000685682 0.001890675 15 1 -0.000301970 -0.000729558 0.000086432 16 1 -0.000135424 -0.000631422 -0.000527941 ------------------------------------------------------------------- Cartesian Forces: Max 0.003653696 RMS 0.001261878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003386792 RMS 0.000968529 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -5.39D-04 DEPred=-3.44D-04 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-01 DXNew= 2.4000D+00 1.4918D+00 Trust test= 1.57D+00 RLast= 4.97D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00028 0.00277 0.00864 0.01307 0.01567 Eigenvalues --- 0.02670 0.02686 0.02754 0.03000 0.03717 Eigenvalues --- 0.04824 0.05146 0.05570 0.09467 0.10019 Eigenvalues --- 0.13067 0.13651 0.15386 0.16000 0.16004 Eigenvalues --- 0.16047 0.16190 0.16572 0.21398 0.22015 Eigenvalues --- 0.22527 0.27919 0.28680 0.29675 0.36378 Eigenvalues --- 0.37151 0.37176 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37242 0.37506 0.41533 0.53448 Eigenvalues --- 0.54410 0.68214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.42826620D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.50664 -2.50664 Iteration 1 RMS(Cart)= 0.11504257 RMS(Int)= 0.36031555 Iteration 2 RMS(Cart)= 0.09936303 RMS(Int)= 0.30078030 Iteration 3 RMS(Cart)= 0.10507766 RMS(Int)= 0.24136659 Iteration 4 RMS(Cart)= 0.10806449 RMS(Int)= 0.18200642 Iteration 5 RMS(Cart)= 0.10977752 RMS(Int)= 0.12267502 Iteration 6 RMS(Cart)= 0.11066743 RMS(Int)= 0.06345296 Iteration 7 RMS(Cart)= 0.11102031 RMS(Int)= 0.00759132 Iteration 8 RMS(Cart)= 0.01153548 RMS(Int)= 0.00044654 Iteration 9 RMS(Cart)= 0.00011111 RMS(Int)= 0.00044083 Iteration 10 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044083 Iteration 1 RMS(Cart)= 0.11414265 RMS(Int)= 0.33254741 Iteration 2 RMS(Cart)= 0.10023052 RMS(Int)= 0.27311638 Iteration 3 RMS(Cart)= 0.10551740 RMS(Int)= 0.21370993 Iteration 4 RMS(Cart)= 0.10828662 RMS(Int)= 0.15435915 Iteration 5 RMS(Cart)= 0.10986206 RMS(Int)= 0.09505630 Iteration 6 RMS(Cart)= 0.11067378 RMS(Int)= 0.03604134 Iteration 7 RMS(Cart)= 0.06650801 RMS(Int)= 0.00243323 Iteration 8 RMS(Cart)= 0.00339246 RMS(Int)= 0.00039988 Iteration 9 RMS(Cart)= 0.00000495 RMS(Int)= 0.00039986 Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039986 ITry= 2 IFail=0 DXMaxC= 3.02D+00 DCOld= 3.15D+00 DXMaxT= 1.49D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.11334656 RMS(Int)= 0.30485221 Iteration 2 RMS(Cart)= 0.10078371 RMS(Int)= 0.24548498 Iteration 3 RMS(Cart)= 0.10591531 RMS(Int)= 0.18609079 Iteration 4 RMS(Cart)= 0.10849159 RMS(Int)= 0.12675485 Iteration 5 RMS(Cart)= 0.10993829 RMS(Int)= 0.06751126 Iteration 6 RMS(Cart)= 0.11067509 RMS(Int)= 0.01015371 Iteration 7 RMS(Cart)= 0.01699751 RMS(Int)= 0.00039876 Iteration 8 RMS(Cart)= 0.00025378 RMS(Int)= 0.00036255 Iteration 9 RMS(Cart)= 0.00000005 RMS(Int)= 0.00036255 ITry= 3 IFail=0 DXMaxC= 2.88D+00 DCOld= 3.02D+00 DXMaxT= 1.49D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05380 0.00066 -0.00614 -0.00538 -0.01045 2.04335 R2 2.04995 0.00069 -0.00413 -0.00298 -0.00652 2.04343 R3 2.52103 -0.00089 0.00516 0.00518 0.00931 2.53034 R4 2.05738 0.00094 -0.00826 -0.00380 -0.01130 2.04609 R5 2.86617 -0.00182 0.00171 -0.01348 -0.00907 2.85710 R6 2.07102 0.00176 -0.00894 -0.00141 -0.01007 2.06095 R7 2.07134 0.00042 -0.00762 -0.00813 -0.01413 2.05721 R8 2.90105 0.00079 0.00033 0.00648 0.00551 2.90656 R9 2.07508 0.00091 -0.00370 -0.00058 -0.00417 2.07091 R10 2.07748 0.00070 -0.01226 -0.01090 -0.02099 2.05649 R11 2.85364 0.00027 0.00656 0.00829 0.01319 2.86683 R12 2.05759 0.00120 -0.00802 -0.00505 -0.01206 2.04553 R13 2.52215 -0.00083 0.00234 0.00260 0.00442 2.52657 R14 2.05016 0.00078 -0.00487 -0.00356 -0.00772 2.04244 R15 2.04895 0.00026 -0.00785 -0.00853 -0.01468 2.03427 A1 2.03791 -0.00044 0.01727 0.01266 0.02737 2.06528 A2 2.12635 -0.00008 -0.00655 -0.00760 -0.01267 2.11369 A3 2.11892 0.00052 -0.01060 -0.00509 -0.01470 2.10422 A4 2.07432 -0.00004 0.00484 0.00636 0.00961 2.08393 A5 2.17883 0.00093 -0.02021 -0.00857 -0.02739 2.15144 A6 2.03001 -0.00089 0.01547 0.00172 0.01652 2.04653 A7 1.90244 -0.00130 -0.01421 -0.01602 -0.02772 1.87472 A8 1.91900 -0.00049 0.00672 -0.00237 0.00404 1.92304 A9 1.98643 0.00244 0.00065 0.00959 0.00747 1.99390 A10 1.85153 0.00025 0.01205 0.00905 0.01999 1.87152 A11 1.88074 -0.00043 -0.02277 -0.02782 -0.04527 1.83547 A12 1.91838 -0.00063 0.01767 0.02660 0.03875 1.95713 A13 1.90236 -0.00074 -0.01464 -0.01621 -0.02835 1.87401 A14 1.90750 -0.00128 0.01462 0.00312 0.01663 1.92413 A15 2.02920 0.00311 -0.00051 0.01613 0.01150 2.04070 A16 1.83830 -0.00001 0.02344 0.01095 0.03283 1.87113 A17 1.88397 -0.00107 -0.03466 -0.02101 -0.05200 1.83197 A18 1.89300 -0.00029 0.01442 0.00663 0.01929 1.91229 A19 2.00610 -0.00189 0.00058 -0.00174 -0.00161 2.00449 A20 2.20579 0.00339 -0.00876 -0.00419 -0.01291 2.19288 A21 2.07109 -0.00149 0.00774 0.00502 0.01093 2.08201 A22 2.11272 -0.00026 -0.00567 -0.00345 -0.00855 2.10417 A23 2.13148 0.00085 -0.01101 -0.01018 -0.01928 2.11221 A24 2.03876 -0.00059 0.01641 0.01338 0.02700 2.06576 D1 -3.12411 -0.00014 0.03392 -0.02805 0.01152 -3.11259 D2 0.02574 0.00024 0.02237 0.04635 0.05941 0.08516 D3 0.01848 -0.00017 0.01010 -0.00098 0.00935 0.02783 D4 -3.11485 0.00021 -0.00145 0.07342 0.05724 -3.05761 D5 1.41160 0.00006 0.50151 0.90881 1.22841 2.64001 D6 -0.61117 0.00076 0.49135 0.90840 1.21805 0.60689 D7 -2.77189 0.00018 0.46255 0.86822 1.15723 -1.61466 D8 -1.72193 0.00042 0.49029 0.98148 1.27537 -0.44656 D9 2.53850 0.00113 0.48013 0.98108 1.26501 -2.47968 D10 0.37777 0.00055 0.45133 0.94090 1.20419 1.58196 D11 -3.04458 0.00122 -0.08438 -0.11792 -0.17852 3.06009 D12 -1.04398 0.00012 -0.05655 -0.11202 -0.14628 -1.19026 D13 1.10541 0.00099 -0.02585 -0.08866 -0.09674 1.00867 D14 -0.93272 0.00083 -0.11832 -0.15176 -0.23923 -1.17195 D15 1.06788 -0.00028 -0.09050 -0.14585 -0.20699 0.86089 D16 -3.06592 0.00060 -0.05980 -0.12249 -0.15745 3.05982 D17 1.07755 0.00056 -0.10721 -0.14240 -0.22136 0.85619 D18 3.07814 -0.00054 -0.07938 -0.13650 -0.18911 2.88903 D19 -1.05565 0.00033 -0.04868 -0.11313 -0.13957 -1.19523 D20 -3.09092 0.00007 0.08527 0.04004 0.11756 -2.97336 D21 0.07313 0.00008 0.11893 0.08876 0.18993 0.26306 D22 1.04942 -0.00029 0.13311 0.06679 0.18624 1.23566 D23 -2.06971 -0.00028 0.16677 0.11551 0.25861 -1.81110 D24 -0.93400 0.00041 0.11593 0.06134 0.16543 -0.76857 D25 2.23004 0.00041 0.14958 0.11006 0.23781 2.46785 D26 3.12032 0.00004 -0.03841 -0.05159 -0.07983 3.04049 D27 -0.04484 0.00032 -0.05466 -0.06439 -0.10632 -0.15116 D28 0.00194 0.00005 -0.00359 -0.00115 -0.00436 -0.00243 D29 3.11996 0.00033 -0.01984 -0.01395 -0.03085 3.08911 Item Value Threshold Converged? Maximum Force 0.003387 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 2.878143 0.001800 NO RMS Displacement 0.609701 0.001200 NO Predicted change in Energy=-1.787899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.963973 3.868139 -0.574785 2 1 0 -4.644496 3.001248 -1.136601 3 1 0 -6.015699 4.119459 -0.572955 4 6 0 -4.084338 4.614807 0.104656 5 1 0 -4.438009 5.461141 0.679955 6 6 0 -2.590910 4.383403 0.059979 7 1 0 -2.106321 5.345181 0.231984 8 1 0 -2.292796 4.044725 -0.930745 9 6 0 -2.061173 3.461487 1.171353 10 1 0 -0.992874 3.304129 0.984468 11 1 0 -2.150093 3.949707 2.139869 12 6 0 -2.654815 2.067541 1.248657 13 1 0 -2.383146 1.505850 2.133187 14 6 0 -3.372736 1.472233 0.290654 15 1 0 -3.678421 0.440697 0.393807 16 1 0 -3.699057 2.017820 -0.578069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081297 0.000000 3 H 1.081338 1.856957 0.000000 4 C 1.338996 2.111414 2.105868 0.000000 5 H 2.094915 3.064896 2.420537 1.082743 0.000000 6 C 2.509950 2.749431 3.492770 1.511910 2.226581 7 H 3.316430 3.716098 4.175351 2.112395 2.377161 8 H 2.700570 2.581029 3.740802 2.146316 3.033566 9 C 3.411834 3.494571 4.371934 2.561481 3.144747 10 H 4.303371 4.233794 5.321569 3.471181 4.076074 11 H 3.910744 4.225740 4.725583 2.885438 3.106499 12 C 3.449537 3.243470 4.338685 3.137012 3.875529 13 H 4.424273 4.247522 5.229685 4.083456 4.688142 14 C 3.003562 2.447921 3.839125 3.227498 4.147017 15 H 3.786578 3.135582 4.464391 4.203757 5.085638 16 H 2.241362 1.474091 3.127898 2.712729 3.739670 6 7 8 9 10 6 C 0.000000 7 H 1.090610 0.000000 8 H 1.088627 1.754394 0.000000 9 C 1.538084 2.105411 2.193771 0.000000 10 H 2.138512 2.443745 2.430292 1.095879 0.000000 11 H 2.169874 2.364168 3.075396 1.088250 1.758090 12 C 2.603893 3.475255 2.964812 1.517060 2.088299 13 H 3.552700 4.293213 3.980168 2.203023 2.546806 14 C 3.023139 4.075166 3.045620 2.540267 3.082363 15 H 4.103541 5.152829 4.082084 3.513579 3.969923 16 H 2.689066 3.776814 2.492046 2.797734 3.379281 11 12 13 14 15 11 H 0.000000 12 C 2.142791 0.000000 13 H 2.454954 1.082449 0.000000 14 C 3.324504 1.337001 2.091734 0.000000 15 H 4.206859 2.103606 2.416140 1.080810 0.000000 16 H 3.676773 2.104719 3.056902 1.076490 1.852643 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 1.740129 1.008822 0.065411 2 1 0 1.171208 1.554708 -0.674549 3 1 0 2.513404 1.534480 0.608569 4 6 0 1.497013 -0.285291 0.308469 5 1 0 2.065010 -0.798090 1.074465 6 6 0 0.506000 -1.106301 -0.485072 7 1 0 0.848870 -2.141401 -0.464175 8 1 0 0.503380 -0.788434 -1.526255 9 6 0 -0.910084 -1.139337 0.114360 10 1 0 -1.549349 -1.688103 -0.586459 11 1 0 -0.909637 -1.693226 1.051107 12 6 0 -1.602938 0.195461 0.313713 13 1 0 -2.522249 0.150180 0.883372 14 6 0 -1.228297 1.356967 -0.232290 15 1 0 -1.835448 2.242750 -0.110199 16 1 0 -0.296122 1.445209 -0.763415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9040741 3.0671840 2.0967677 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 224.6383546708 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= 3.02D-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= 0.999240 -0.020345 -0.021860 -0.025057 Ang= -4.47 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) = -234.604727859 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0095 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 -0.000801634 0.017328442 0.004899516 2 1 -0.009358889 0.009732181 -0.007741382 3 1 -0.004294968 -0.002478486 0.000372663 4 6 -0.001211361 -0.007844773 -0.013942907 5 1 -0.001500622 0.002397338 0.003470332 6 6 -0.006410875 0.006550412 0.011260167 7 1 0.003658041 0.003884160 -0.004389059 8 1 0.001608885 -0.004474807 -0.002029740 9 6 -0.002754278 -0.015391625 -0.006515705 10 1 0.004304803 0.003873949 0.003656588 11 1 -0.000187433 0.003026055 0.005054093 12 6 0.000808381 0.003946691 -0.010458419 13 1 0.001075699 -0.003004484 0.004339755 14 6 0.008468743 -0.002033790 0.011903705 15 1 -0.002613467 -0.003214312 -0.000628421 16 1 0.009208975 -0.012296949 0.000748815 ------------------------------------------------------------------- Cartesian Forces: Max 0.017328442 RMS 0.006691891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076533366 RMS 0.017987434 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 1.82D-02 DEPred=-1.79D-03 R=-1.02D+01 Trust test=-1.02D+01 RLast= 3.09D+00 DXMaxT set to 7.46D-01 ITU= -1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74566. Iteration 1 RMS(Cart)= 0.10952327 RMS(Int)= 0.21226334 Iteration 2 RMS(Cart)= 0.10703374 RMS(Int)= 0.15301531 Iteration 3 RMS(Cart)= 0.10751915 RMS(Int)= 0.09365795 Iteration 4 RMS(Cart)= 0.10780920 RMS(Int)= 0.03458537 Iteration 5 RMS(Cart)= 0.06100605 RMS(Int)= 0.00199406 Iteration 6 RMS(Cart)= 0.00277269 RMS(Int)= 0.00006048 Iteration 7 RMS(Cart)= 0.00000373 RMS(Int)= 0.00006039 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04335 -0.00655 0.00779 0.00000 0.00779 2.05115 R2 2.04343 0.00360 0.00486 0.00000 0.00486 2.04829 R3 2.53034 -0.00296 -0.00694 0.00000 -0.00694 2.52339 R4 2.04609 0.00421 0.00842 0.00000 0.00842 2.05451 R5 2.85710 0.01950 0.00676 0.00000 0.00676 2.86386 R6 2.06095 0.00436 0.00751 0.00000 0.00751 2.06846 R7 2.05721 0.00368 0.01054 0.00000 0.01054 2.06774 R8 2.90656 0.02720 -0.00411 0.00000 -0.00411 2.90245 R9 2.07091 0.00302 0.00311 0.00000 0.00311 2.07402 R10 2.05649 0.00587 0.01565 0.00000 0.01565 2.07214 R11 2.86683 0.00892 -0.00984 0.00000 -0.00984 2.85699 R12 2.04553 0.00538 0.00899 0.00000 0.00899 2.05452 R13 2.52657 -0.00889 -0.00329 0.00000 -0.00329 2.52327 R14 2.04244 0.00375 0.00576 0.00000 0.00576 2.04819 R15 2.03427 -0.00963 0.01094 0.00000 0.01094 2.04522 A1 2.06528 -0.00811 -0.02041 0.00000 -0.02041 2.04487 A2 2.11369 0.01105 0.00944 0.00000 0.00944 2.12313 A3 2.10422 -0.00293 0.01096 0.00000 0.01096 2.11518 A4 2.08393 -0.02478 -0.00717 0.00000 -0.00711 2.07682 A5 2.15144 0.04826 0.02043 0.00000 0.02049 2.17193 A6 2.04653 -0.02369 -0.01232 0.00000 -0.01226 2.03427 A7 1.87472 -0.02006 0.02067 0.00000 0.02078 1.89550 A8 1.92304 -0.00688 -0.00302 0.00000 -0.00288 1.92016 A9 1.99390 0.04502 -0.00557 0.00000 -0.00542 1.98847 A10 1.87152 0.00510 -0.01490 0.00000 -0.01502 1.85650 A11 1.83547 -0.01809 0.03375 0.00000 0.03379 1.86926 A12 1.95713 -0.00855 -0.02890 0.00000 -0.02886 1.92827 A13 1.87401 -0.01044 0.02114 0.00000 0.02124 1.89525 A14 1.92413 -0.03156 -0.01240 0.00000 -0.01231 1.91181 A15 2.04070 0.07653 -0.00857 0.00000 -0.00843 2.03226 A16 1.87113 0.00739 -0.02448 0.00000 -0.02458 1.84655 A17 1.83197 -0.02793 0.03878 0.00000 0.03885 1.87082 A18 1.91229 -0.01776 -0.01439 0.00000 -0.01431 1.89798 A19 2.00449 -0.01776 0.00120 0.00000 0.00134 2.00583 A20 2.19288 0.03751 0.00963 0.00000 0.00977 2.20265 A21 2.08201 -0.02006 -0.00815 0.00000 -0.00800 2.07401 A22 2.10417 -0.00162 0.00637 0.00000 0.00639 2.11056 A23 2.11221 0.00688 0.01437 0.00000 0.01439 2.12660 A24 2.06576 -0.00489 -0.02013 0.00000 -0.02011 2.04565 D1 -3.11259 -0.01190 -0.00859 0.00000 -0.00860 -3.12119 D2 0.08516 -0.00658 -0.04430 0.00000 -0.04429 0.04086 D3 0.02783 -0.00469 -0.00697 0.00000 -0.00698 0.02085 D4 -3.05761 0.00063 -0.04268 0.00000 -0.04268 -3.10029 D5 2.64001 -0.01198 -0.91598 0.00000 -0.91595 1.72406 D6 0.60689 -0.00301 -0.90825 0.00000 -0.90825 -0.30136 D7 -1.61466 -0.02180 -0.86290 0.00000 -0.86291 -2.47758 D8 -0.44656 -0.00667 -0.95099 0.00000 -0.95098 -1.39753 D9 -2.47968 0.00231 -0.94327 0.00000 -0.94328 2.86023 D10 1.58196 -0.01648 -0.89792 0.00000 -0.89794 0.68402 D11 3.06009 0.02428 0.13312 0.00000 0.13308 -3.09002 D12 -1.19026 0.01032 0.10907 0.00000 0.10909 -1.08117 D13 1.00867 0.02045 0.07213 0.00000 0.07212 1.08079 D14 -1.17195 0.01233 0.17839 0.00000 0.17831 -0.99364 D15 0.86089 -0.00162 0.15434 0.00000 0.15431 1.01520 D16 3.05982 0.00850 0.11740 0.00000 0.11734 -3.10602 D17 0.85619 0.00349 0.16506 0.00000 0.16510 1.02129 D18 2.88903 -0.01046 0.14102 0.00000 0.14111 3.03014 D19 -1.19523 -0.00033 0.10408 0.00000 0.10414 -1.09109 D20 -2.97336 0.00869 -0.08766 0.00000 -0.08769 -3.06105 D21 0.26306 0.01396 -0.14163 0.00000 -0.14162 0.12144 D22 1.23566 -0.00256 -0.13887 0.00000 -0.13883 1.09683 D23 -1.81110 0.00271 -0.19284 0.00000 -0.19276 -2.00386 D24 -0.76857 0.01144 -0.12336 0.00000 -0.12343 -0.89200 D25 2.46785 0.01671 -0.17732 0.00000 -0.17735 2.29050 D26 3.04049 -0.00184 0.05953 0.00000 0.05956 3.10005 D27 -0.15116 0.00667 0.07928 0.00000 0.07931 -0.07185 D28 -0.00243 0.00335 0.00325 0.00000 0.00323 0.00080 D29 3.08911 0.01186 0.02300 0.00000 0.02298 3.11209 Item Value Threshold Converged? Maximum Force 0.076533 0.000450 NO RMS Force 0.017987 0.000300 NO Maximum Displacement 2.058753 0.001800 NO RMS Displacement 0.464016 0.001200 NO Predicted change in Energy=-1.421898D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.029076 4.321214 -0.896708 2 1 0 -4.696887 4.090694 -1.904005 3 1 0 -6.090042 4.489217 -0.751845 4 6 0 -4.171316 4.396323 0.123926 5 1 0 -4.553524 4.611274 1.118772 6 6 0 -2.670797 4.226068 -0.003213 7 1 0 -2.208345 5.217635 -0.035567 8 1 0 -2.428038 3.741419 -0.953719 9 6 0 -2.028630 3.466186 1.166924 10 1 0 -0.942291 3.439810 1.012868 11 1 0 -2.184770 4.025401 2.097128 12 6 0 -2.485182 2.040001 1.374920 13 1 0 -2.074718 1.551249 2.255068 14 6 0 -3.288516 1.343347 0.567305 15 1 0 -3.531466 0.308793 0.780420 16 1 0 -3.745259 1.788937 -0.306862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085420 0.000000 3 H 1.083909 1.851263 0.000000 4 C 1.335323 2.117106 2.111188 0.000000 5 H 2.091039 3.070625 2.423839 1.087201 0.000000 6 C 2.523661 2.781434 3.510119 1.515489 2.225285 7 H 3.082476 3.309667 4.013878 2.133834 2.683288 8 H 2.665485 2.484495 3.743024 2.151566 3.093470 9 C 3.740632 4.115848 4.606879 2.558144 2.772838 10 H 4.596212 4.798832 5.542094 3.483064 3.797966 11 H 4.140125 4.724835 4.856225 2.824443 2.628958 12 C 4.103124 4.455147 4.849413 3.155993 3.309848 13 H 5.131728 5.533755 5.813434 4.126977 4.098707 14 C 3.747075 3.954591 4.414204 3.208829 3.547352 15 H 4.599469 4.781957 5.135182 4.189069 4.435136 16 H 2.899746 2.958807 3.603821 2.676857 3.263634 6 7 8 9 10 6 C 0.000000 7 H 1.094584 0.000000 8 H 1.094202 1.752279 0.000000 9 C 1.535910 2.132101 2.175409 0.000000 10 H 2.153684 2.421316 2.483118 1.097525 0.000000 11 H 2.165161 2.443434 3.073677 1.096532 1.749940 12 C 2.590868 3.487618 2.884553 1.511856 2.114488 13 H 3.551029 4.325189 3.901024 2.202991 2.528263 14 C 3.002857 4.066981 2.967269 2.540335 3.177807 15 H 4.086548 5.149099 4.000963 3.518101 4.069537 16 H 2.680724 3.767184 2.442474 2.816385 3.510513 11 12 13 14 15 11 H 0.000000 12 C 2.133927 0.000000 13 H 2.481629 1.087207 0.000000 14 C 3.279029 1.335259 2.089276 0.000000 15 H 4.166592 2.108370 2.416692 1.083856 0.000000 16 H 3.635391 2.116417 3.067685 1.082282 1.848978 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 2.305168 0.654461 -0.001339 2 1 0 2.455233 0.833078 -1.061392 3 1 0 2.960059 1.177302 0.686130 4 6 0 1.356017 -0.173492 0.442164 5 1 0 1.230990 -0.305918 1.514002 6 6 0 0.435552 -0.979639 -0.452028 7 1 0 0.827361 -1.998844 -0.528331 8 1 0 0.444557 -0.569063 -1.466239 9 6 0 -1.004393 -1.087332 0.071404 10 1 0 -1.577444 -1.728732 -0.610344 11 1 0 -1.005316 -1.603780 1.038701 12 6 0 -1.768182 0.209760 0.212411 13 1 0 -2.755263 0.114137 0.657998 14 6 0 -1.359044 1.414093 -0.193918 15 1 0 -1.994829 2.284917 -0.083525 16 1 0 -0.376060 1.569798 -0.619162 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6092825 2.4403596 1.8843907 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 220.4660608161 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= 3.30D-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= 0.999817 -0.017035 -0.003722 0.007833 Ang= -2.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999174 0.007853 0.019785 0.034616 Ang= 4.66 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) = -234.623268536 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0101 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 0.001520473 0.001072670 0.004920411 2 1 0.000031349 0.000151553 -0.001539367 3 1 -0.001551128 -0.000343122 -0.000826979 4 6 0.002998660 -0.000237460 -0.007743714 5 1 0.000247415 0.001351604 0.002144930 6 6 -0.005468396 -0.000697560 0.004475131 7 1 0.001193886 0.002871967 -0.000625529 8 1 -0.000275036 -0.000629216 -0.001177984 9 6 -0.001565211 -0.005949279 -0.001491098 10 1 0.001751483 0.001911139 0.001288149 11 1 0.000117136 0.001488144 0.001495036 12 6 -0.001148327 0.001116720 -0.005199101 13 1 0.001099878 -0.000978762 0.001755027 14 6 0.002223540 0.001354841 0.003785324 15 1 -0.000818084 -0.001370371 0.000062571 16 1 -0.000357639 -0.001112867 -0.001322807 ------------------------------------------------------------------- Cartesian Forces: Max 0.007743714 RMS 0.002439463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006038924 RMS 0.001781559 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 9 ITU= 0 -1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.00315 0.00861 0.01314 0.01568 Eigenvalues --- 0.02680 0.02718 0.02757 0.02998 0.03721 Eigenvalues --- 0.04773 0.05170 0.05635 0.09481 0.10034 Eigenvalues --- 0.13073 0.13671 0.15403 0.15999 0.16003 Eigenvalues --- 0.16042 0.16186 0.16613 0.21445 0.22135 Eigenvalues --- 0.22622 0.27867 0.28714 0.29870 0.36371 Eigenvalues --- 0.37156 0.37183 0.37230 0.37230 0.37233 Eigenvalues --- 0.37234 0.37245 0.37509 0.41599 0.53470 Eigenvalues --- 0.54445 0.70881 RFO step: Lambda=-3.62863292D-04 EMin= 1.45418895D-03 Quartic linear search produced a step of -0.19724. Iteration 1 RMS(Cart)= 0.02498373 RMS(Int)= 0.00018000 Iteration 2 RMS(Cart)= 0.00025421 RMS(Int)= 0.00001152 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05115 0.00141 0.00052 0.00098 0.00150 2.05265 R2 2.04829 0.00135 0.00033 0.00096 0.00129 2.04958 R3 2.52339 -0.00200 -0.00047 -0.00104 -0.00151 2.52189 R4 2.05451 0.00214 0.00057 0.00253 0.00309 2.05760 R5 2.86386 -0.00325 0.00046 -0.00889 -0.00843 2.85543 R6 2.06846 0.00312 0.00051 0.00327 0.00378 2.07224 R7 2.06774 0.00124 0.00071 0.00091 0.00162 2.06936 R8 2.90245 0.00258 -0.00028 0.00237 0.00209 2.90454 R9 2.07402 0.00151 0.00021 0.00170 0.00191 2.07593 R10 2.07214 0.00201 0.00105 0.00137 0.00242 2.07457 R11 2.85699 0.00051 -0.00066 -0.00345 -0.00411 2.85288 R12 2.05452 0.00228 0.00060 0.00202 0.00263 2.05715 R13 2.52327 -0.00157 -0.00022 -0.00101 -0.00123 2.52204 R14 2.04819 0.00150 0.00039 0.00103 0.00142 2.04961 R15 2.04522 0.00076 0.00074 0.00066 0.00140 2.04661 A1 2.04487 -0.00108 -0.00137 -0.00302 -0.00439 2.04048 A2 2.12313 -0.00010 0.00064 -0.00003 0.00060 2.12373 A3 2.11518 0.00118 0.00074 0.00305 0.00379 2.11897 A4 2.07682 -0.00040 -0.00049 0.00090 0.00041 2.07723 A5 2.17193 0.00276 0.00136 0.00729 0.00866 2.18058 A6 2.03427 -0.00237 -0.00084 -0.00821 -0.00905 2.02522 A7 1.89550 -0.00210 0.00137 -0.00374 -0.00236 1.89314 A8 1.92016 -0.00098 -0.00023 -0.00156 -0.00180 1.91836 A9 1.98847 0.00417 -0.00040 0.00595 0.00556 1.99403 A10 1.85650 0.00045 -0.00098 -0.00172 -0.00271 1.85379 A11 1.86926 -0.00075 0.00226 -0.00480 -0.00253 1.86674 A12 1.92827 -0.00104 -0.00195 0.00507 0.00312 1.93139 A13 1.89525 -0.00138 0.00140 -0.00153 -0.00019 1.89506 A14 1.91181 -0.00242 -0.00085 -0.00415 -0.00499 1.90682 A15 2.03226 0.00604 -0.00060 0.00816 0.00754 2.03981 A16 1.84655 -0.00003 -0.00163 -0.00707 -0.00871 1.83784 A17 1.87082 -0.00158 0.00259 0.00455 0.00712 1.87794 A18 1.89798 -0.00110 -0.00098 -0.00125 -0.00220 1.89578 A19 2.00583 -0.00290 0.00005 -0.00246 -0.00240 2.00343 A20 2.20265 0.00557 0.00062 0.00199 0.00262 2.20527 A21 2.07401 -0.00266 -0.00058 0.00038 -0.00019 2.07382 A22 2.11056 -0.00032 0.00042 0.00141 0.00184 2.11240 A23 2.12660 0.00161 0.00096 0.00077 0.00173 2.12833 A24 2.04565 -0.00127 -0.00136 -0.00213 -0.00349 2.04216 D1 -3.12119 -0.00059 -0.00058 -0.00586 -0.00644 -3.12762 D2 0.04086 -0.00016 -0.00298 -0.00501 -0.00799 0.03287 D3 0.02085 -0.00056 -0.00047 -0.00994 -0.01040 0.01045 D4 -3.10029 -0.00012 -0.00287 -0.00908 -0.01196 -3.11224 D5 1.72406 -0.00068 -0.06163 0.04773 -0.01390 1.71016 D6 -0.30136 0.00052 -0.06111 0.05279 -0.00833 -0.30968 D7 -2.47758 -0.00045 -0.05805 0.04282 -0.01523 -2.49280 D8 -1.39753 -0.00027 -0.06398 0.04847 -0.01550 -1.41304 D9 2.86023 0.00093 -0.06346 0.05353 -0.00993 2.85030 D10 0.68402 -0.00004 -0.06040 0.04357 -0.01683 0.66718 D11 -3.09002 0.00229 0.00896 0.01371 0.02267 -3.06735 D12 -1.08117 0.00019 0.00734 0.00222 0.00957 -1.07160 D13 1.08079 0.00128 0.00486 0.00327 0.00813 1.08892 D14 -0.99364 0.00169 0.01202 0.00935 0.02135 -0.97229 D15 1.01520 -0.00041 0.01039 -0.00214 0.00826 1.02346 D16 -3.10602 0.00068 0.00791 -0.00109 0.00681 -3.09921 D17 1.02129 0.00127 0.01110 0.00724 0.01833 1.03962 D18 3.03014 -0.00083 0.00947 -0.00424 0.00523 3.03537 D19 -1.09109 0.00025 0.00699 -0.00319 0.00379 -1.08730 D20 -3.06105 0.00041 -0.00589 0.03046 0.02458 -3.03647 D21 0.12144 0.00038 -0.00953 0.03303 0.02352 0.14497 D22 1.09683 -0.00061 -0.00935 0.02343 0.01405 1.11089 D23 -2.00386 -0.00065 -0.01299 0.02600 0.01299 -1.99086 D24 -0.89200 0.00077 -0.00829 0.02996 0.02167 -0.87033 D25 2.29050 0.00073 -0.01192 0.03253 0.02061 2.31111 D26 3.10005 0.00025 0.00400 -0.00184 0.00216 3.10221 D27 -0.07185 0.00069 0.00533 0.00032 0.00565 -0.06620 D28 0.00080 0.00021 0.00022 0.00088 0.00110 0.00190 D29 3.11209 0.00065 0.00155 0.00305 0.00460 3.11668 Item Value Threshold Converged? Maximum Force 0.006039 0.000450 NO RMS Force 0.001782 0.000300 NO Maximum Displacement 0.083978 0.001800 NO RMS Displacement 0.024948 0.001200 NO Predicted change in Energy=-2.125098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.037100 4.350374 -0.897875 2 1 0 -4.713606 4.133532 -1.911875 3 1 0 -6.097809 4.518543 -0.746382 4 6 0 -4.172474 4.404156 0.117253 5 1 0 -4.545946 4.612114 1.118671 6 6 0 -2.678066 4.219165 -0.008164 7 1 0 -2.207331 5.208910 -0.044297 8 1 0 -2.441031 3.732891 -0.960272 9 6 0 -2.035468 3.459669 1.163442 10 1 0 -0.946937 3.445222 1.016218 11 1 0 -2.194805 4.023981 2.091535 12 6 0 -2.485427 2.035287 1.382090 13 1 0 -2.087660 1.563557 2.278917 14 6 0 -3.267611 1.319485 0.571539 15 1 0 -3.508832 0.286185 0.796207 16 1 0 -3.708755 1.744498 -0.321597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086215 0.000000 3 H 1.084590 1.850034 0.000000 4 C 1.334524 2.117409 2.113260 0.000000 5 H 2.091937 3.072679 2.428057 1.088837 0.000000 6 C 2.524647 2.788345 3.511301 1.511028 2.216560 7 H 3.077868 3.305404 4.013148 2.129675 2.679138 8 H 2.669223 2.496129 3.746335 2.146986 3.086374 9 C 3.748624 4.133290 4.612078 2.559954 2.762722 10 H 4.605701 4.820300 5.548898 3.483071 3.784838 11 H 4.137843 4.731136 4.850960 2.820195 2.611557 12 C 4.131453 4.496401 4.873014 3.171354 3.309859 13 H 5.153402 5.573428 5.828008 4.133793 4.084488 14 C 3.804807 4.022077 4.470001 3.246590 3.574198 15 H 4.660810 4.856672 5.195694 4.226001 4.460184 16 H 2.981138 3.040755 3.685559 2.735216 3.316395 6 7 8 9 10 6 C 0.000000 7 H 1.096583 0.000000 8 H 1.095060 1.752785 0.000000 9 C 1.537019 2.132607 2.179287 0.000000 10 H 2.155262 2.413271 2.494310 1.098537 0.000000 11 H 2.163417 2.442538 3.075530 1.097813 1.745979 12 C 2.596004 3.490530 2.893180 1.509681 2.118663 13 H 3.554092 4.324378 3.914489 2.200512 2.536991 14 C 3.015254 4.078121 2.975602 2.539471 3.178368 15 H 4.099452 5.160772 4.013128 3.518049 4.073233 16 H 2.698987 3.785937 2.443100 2.819050 3.508539 11 12 13 14 15 11 H 0.000000 12 C 2.131356 0.000000 13 H 2.469874 1.088598 0.000000 14 C 3.282620 1.334607 2.089735 0.000000 15 H 4.168412 2.109496 2.418643 1.084607 0.000000 16 H 3.648464 2.117460 3.069749 1.083022 1.848278 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 2.322267 0.662795 0.006525 2 1 0 2.486071 0.844100 -1.051851 3 1 0 2.969231 1.188335 0.700485 4 6 0 1.367473 -0.164609 0.436324 5 1 0 1.232664 -0.304378 1.507705 6 6 0 0.447422 -0.963033 -0.457673 7 1 0 0.845989 -1.980789 -0.546051 8 1 0 0.453474 -0.543380 -1.469113 9 6 0 -0.991199 -1.089139 0.068533 10 1 0 -1.555021 -1.745845 -0.607947 11 1 0 -0.978877 -1.610341 1.034654 12 6 0 -1.776538 0.191091 0.221476 13 1 0 -2.751456 0.075077 0.691711 14 6 0 -1.404394 1.402319 -0.197583 15 1 0 -2.055174 2.261134 -0.073913 16 1 0 -0.437089 1.579542 -0.651289 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6499527 2.3993943 1.8662706 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 220.0840478628 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= 3.30D-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= 0.999985 -0.001850 -0.000473 -0.005058 Ang= -0.62 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) = -234.623575562 A.U. after 10 cycles NFock= 10 Conv=0.99D-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 0.001096979 0.000302067 0.003280557 2 1 0.000068885 -0.000047451 -0.001014179 3 1 -0.000903942 0.000140637 -0.000516501 4 6 0.001010697 -0.000440835 -0.004069492 5 1 -0.000100257 0.001008031 0.001149410 6 6 -0.002609857 -0.000013588 0.002314517 7 1 0.000963104 0.001746625 -0.000508627 8 1 0.000056790 -0.000576238 -0.000663898 9 6 -0.001159886 -0.003263908 -0.000545312 10 1 0.001052977 0.001196665 0.000838572 11 1 -0.000145881 0.001078385 0.000980847 12 6 -0.000411883 0.000222342 -0.004200657 13 1 0.000674329 -0.000682077 0.000991548 14 6 0.001303762 0.000933297 0.002901227 15 1 -0.000582739 -0.000852748 0.000076254 16 1 -0.000313078 -0.000751203 -0.001014266 ------------------------------------------------------------------- Cartesian Forces: Max 0.004200657 RMS 0.001462779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003910871 RMS 0.001063417 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.07D-04 DEPred=-2.13D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 7.88D-02 DXNew= 1.2545D+00 2.3653D-01 Trust test= 1.44D+00 RLast= 7.88D-02 DXMaxT set to 7.46D-01 ITU= 1 0 -1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00383 0.00764 0.01347 0.01555 Eigenvalues --- 0.02650 0.02727 0.02789 0.03045 0.03765 Eigenvalues --- 0.04551 0.05160 0.05440 0.09596 0.09994 Eigenvalues --- 0.13153 0.13773 0.15127 0.15974 0.16004 Eigenvalues --- 0.16072 0.16152 0.16473 0.20841 0.21998 Eigenvalues --- 0.22817 0.26629 0.28725 0.29331 0.36143 Eigenvalues --- 0.36880 0.37178 0.37213 0.37230 0.37232 Eigenvalues --- 0.37241 0.37255 0.37456 0.38443 0.42823 Eigenvalues --- 0.53920 0.55280 RFO step: Lambda=-3.36116774D-04 EMin= 1.46309369D-03 Quartic linear search produced a step of 0.95589. Iteration 1 RMS(Cart)= 0.03300197 RMS(Int)= 0.00054311 Iteration 2 RMS(Cart)= 0.00085033 RMS(Int)= 0.00003894 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00003894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05265 0.00098 0.00144 0.00084 0.00227 2.05492 R2 2.04958 0.00083 0.00123 0.00039 0.00162 2.05120 R3 2.52189 -0.00152 -0.00144 -0.00129 -0.00273 2.51915 R4 2.05760 0.00128 0.00296 0.00165 0.00460 2.06221 R5 2.85543 -0.00114 -0.00806 -0.00230 -0.01036 2.84507 R6 2.07224 0.00201 0.00361 0.00247 0.00608 2.07832 R7 2.06936 0.00085 0.00155 0.00010 0.00165 2.07101 R8 2.90454 0.00124 0.00200 0.00235 0.00435 2.90889 R9 2.07593 0.00092 0.00183 0.00024 0.00206 2.07800 R10 2.07457 0.00140 0.00231 0.00096 0.00327 2.07784 R11 2.85288 0.00069 -0.00393 0.00181 -0.00212 2.85077 R12 2.05715 0.00136 0.00251 0.00093 0.00344 2.06060 R13 2.52204 -0.00107 -0.00118 -0.00049 -0.00167 2.52038 R14 2.04961 0.00096 0.00136 0.00061 0.00197 2.05158 R15 2.04661 0.00067 0.00134 0.00080 0.00214 2.04875 A1 2.04048 -0.00060 -0.00420 -0.00059 -0.00479 2.03569 A2 2.12373 -0.00008 0.00057 -0.00164 -0.00107 2.12266 A3 2.11897 0.00069 0.00362 0.00225 0.00586 2.12483 A4 2.07723 -0.00038 0.00040 -0.00090 -0.00051 2.07672 A5 2.18058 0.00131 0.00828 0.00268 0.01095 2.19153 A6 2.02522 -0.00094 -0.00865 -0.00187 -0.01052 2.01470 A7 1.89314 -0.00113 -0.00226 0.00162 -0.00064 1.89250 A8 1.91836 -0.00019 -0.00172 0.00006 -0.00169 1.91667 A9 1.99403 0.00210 0.00531 0.00038 0.00568 1.99971 A10 1.85379 0.00019 -0.00259 0.00058 -0.00202 1.85177 A11 1.86674 -0.00018 -0.00242 0.00115 -0.00126 1.86547 A12 1.93139 -0.00092 0.00298 -0.00360 -0.00062 1.93076 A13 1.89506 -0.00081 -0.00018 -0.00272 -0.00309 1.89197 A14 1.90682 -0.00137 -0.00477 -0.00427 -0.00905 1.89776 A15 2.03981 0.00319 0.00721 0.00277 0.00993 2.04974 A16 1.83784 -0.00004 -0.00833 -0.00262 -0.01100 1.82684 A17 1.87794 -0.00090 0.00680 0.00452 0.01125 1.88919 A18 1.89578 -0.00037 -0.00211 0.00185 -0.00019 1.89559 A19 2.00343 -0.00192 -0.00229 -0.00050 -0.00288 2.00055 A20 2.20527 0.00391 0.00251 0.00407 0.00649 2.21176 A21 2.07382 -0.00198 -0.00018 -0.00279 -0.00305 2.07077 A22 2.11240 -0.00027 0.00176 -0.00013 0.00162 2.11402 A23 2.12833 0.00116 0.00166 0.00190 0.00355 2.13189 A24 2.04216 -0.00089 -0.00333 -0.00186 -0.00520 2.03696 D1 -3.12762 -0.00031 -0.00616 -0.00509 -0.01124 -3.13887 D2 0.03287 0.00008 -0.00764 0.00132 -0.00631 0.02655 D3 0.01045 -0.00011 -0.00994 0.00159 -0.00836 0.00209 D4 -3.11224 0.00029 -0.01143 0.00800 -0.00342 -3.11567 D5 1.71016 -0.00031 -0.01328 0.04309 0.02981 1.73997 D6 -0.30968 0.00020 -0.00796 0.04146 0.03350 -0.27618 D7 -2.49280 -0.00001 -0.01456 0.04593 0.03137 -2.46143 D8 -1.41304 0.00007 -0.01482 0.04932 0.03450 -1.37854 D9 2.85030 0.00058 -0.00949 0.04769 0.03819 2.88849 D10 0.66718 0.00037 -0.01609 0.05216 0.03606 0.70325 D11 -3.06735 0.00135 0.02167 0.04457 0.06622 -3.00113 D12 -1.07160 0.00016 0.00915 0.03777 0.04697 -1.02463 D13 1.08892 0.00093 0.00777 0.03879 0.04656 1.13547 D14 -0.97229 0.00109 0.02041 0.04764 0.06802 -0.90427 D15 1.02346 -0.00011 0.00789 0.04084 0.04877 1.07223 D16 -3.09921 0.00067 0.00651 0.04186 0.04836 -3.05085 D17 1.03962 0.00074 0.01752 0.04711 0.06460 1.10422 D18 3.03537 -0.00046 0.00500 0.04031 0.04535 3.08072 D19 -1.08730 0.00031 0.00363 0.04133 0.04494 -1.04236 D20 -3.03647 0.00011 0.02350 -0.04285 -0.01929 -3.05576 D21 0.14497 -0.00004 0.02248 -0.06610 -0.04356 0.10140 D22 1.11089 -0.00033 0.01343 -0.04481 -0.03145 1.07943 D23 -1.99086 -0.00048 0.01242 -0.06807 -0.05573 -2.04659 D24 -0.87033 0.00035 0.02072 -0.04496 -0.02422 -0.89455 D25 2.31111 0.00020 0.01970 -0.06822 -0.04850 2.26261 D26 3.10221 0.00029 0.00207 0.01882 0.02088 3.12309 D27 -0.06620 0.00052 0.00541 0.01456 0.01997 -0.04623 D28 0.00190 0.00013 0.00106 -0.00534 -0.00428 -0.00237 D29 3.11668 0.00036 0.00439 -0.00959 -0.00519 3.11149 Item Value Threshold Converged? Maximum Force 0.003911 0.000450 NO RMS Force 0.001063 0.000300 NO Maximum Displacement 0.146422 0.001800 NO RMS Displacement 0.033209 0.001200 NO Predicted change in Energy=-2.769167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.042769 4.359334 -0.894003 2 1 0 -4.732527 4.104808 -1.904670 3 1 0 -6.100706 4.549544 -0.743067 4 6 0 -4.166929 4.432988 0.108283 5 1 0 -4.525788 4.689597 1.106405 6 6 0 -2.681457 4.218014 -0.009301 7 1 0 -2.190124 5.201040 -0.051813 8 1 0 -2.451847 3.722179 -0.959300 9 6 0 -2.050121 3.453206 1.167979 10 1 0 -0.956867 3.479613 1.052742 11 1 0 -2.245823 4.009456 2.096032 12 6 0 -2.469213 2.018095 1.369413 13 1 0 -2.059858 1.546441 2.263275 14 6 0 -3.255056 1.296855 0.568735 15 1 0 -3.485513 0.260143 0.794010 16 1 0 -3.714260 1.716257 -0.319309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087419 0.000000 3 H 1.085446 1.849060 0.000000 4 C 1.333079 2.116503 2.116100 0.000000 5 H 2.092362 3.074295 2.433214 1.091272 0.000000 6 C 2.525562 2.795018 3.512775 1.505545 2.206523 7 H 3.091171 3.331459 4.024293 2.126804 2.656759 8 H 2.668915 2.498326 3.747728 2.141609 3.082899 9 C 3.745502 4.130503 4.610997 2.561992 2.767920 10 H 4.610675 4.836607 5.552366 3.479285 3.768838 11 H 4.109214 4.711519 4.817916 2.796636 2.576858 12 C 4.150620 4.494061 4.904952 3.210046 3.381656 13 H 5.174798 5.573165 5.863887 4.173235 4.159157 14 C 3.835923 4.023090 4.516474 3.298311 3.662588 15 H 4.698703 4.859976 5.253647 4.283361 4.560683 16 H 3.013481 3.042271 3.728568 2.787180 3.395879 6 7 8 9 10 6 C 0.000000 7 H 1.099798 0.000000 8 H 1.095934 1.754726 0.000000 9 C 1.539320 2.135982 2.181523 0.000000 10 H 2.155780 2.388363 2.518356 1.099628 0.000000 11 H 2.160024 2.456871 3.075716 1.099544 1.740861 12 C 2.604907 3.496986 2.885673 1.508561 2.126853 13 H 3.562063 4.328128 3.908002 2.198982 2.533601 14 C 3.032542 4.094120 2.976950 2.541812 3.206301 15 H 4.117834 5.177443 4.016000 3.520774 4.101948 16 H 2.724257 3.812907 2.454995 2.828140 3.548967 11 12 13 14 15 11 H 0.000000 12 C 2.131524 0.000000 13 H 2.475680 1.090421 0.000000 14 C 3.272521 1.333725 2.088602 0.000000 15 H 4.158057 2.110533 2.417807 1.085648 0.000000 16 H 3.639910 2.119678 3.071746 1.084153 1.847179 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 2.321715 0.687267 0.012202 2 1 0 2.457989 0.919186 -1.041421 3 1 0 2.979491 1.194258 0.711118 4 6 0 1.392739 -0.175888 0.423378 5 1 0 1.291556 -0.374916 1.491566 6 6 0 0.458864 -0.948611 -0.469618 7 1 0 0.856313 -1.966950 -0.590347 8 1 0 0.450779 -0.504776 -1.471624 9 6 0 -0.974907 -1.089649 0.072522 10 1 0 -1.525081 -1.785062 -0.577778 11 1 0 -0.935269 -1.593728 1.048908 12 6 0 -1.791679 0.170728 0.214253 13 1 0 -2.767521 0.029761 0.679955 14 6 0 -1.443229 1.395656 -0.181926 15 1 0 -2.112581 2.240028 -0.049131 16 1 0 -0.476691 1.605176 -0.626106 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6609128 2.3697125 1.8473118 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 219.6607758540 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= 3.33D-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= 0.999966 -0.005741 -0.001842 -0.005609 Ang= -0.94 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) = -234.623937813 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 0.000367079 -0.000053831 0.000489723 2 1 -0.000038631 -0.000236517 -0.000295121 3 1 -0.000139886 0.000302051 -0.000068714 4 6 -0.000978430 0.000211004 0.000705187 5 1 -0.000336688 0.000393715 -0.000159943 6 6 0.000773137 -0.000130559 0.000026099 7 1 0.000129085 0.000021340 -0.000128243 8 1 0.000381440 -0.000411129 -0.000278152 9 6 -0.000337748 -0.000101510 -0.000192272 10 1 0.000253631 -0.000084339 0.000341373 11 1 -0.000312183 0.000152113 0.000691527 12 6 -0.000561779 0.000498443 -0.001887314 13 1 0.000567391 -0.000186387 -0.000097278 14 6 0.000198169 0.000300725 0.001266627 15 1 -0.000006441 -0.000248026 0.000032872 16 1 0.000041855 -0.000427092 -0.000446373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001887314 RMS 0.000480709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002081360 RMS 0.000460897 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 DE= -3.62D-04 DEPred=-2.77D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 1.2545D+00 6.3528D-01 Trust test= 1.31D+00 RLast= 2.12D-01 DXMaxT set to 7.46D-01 ITU= 1 1 0 -1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00297 0.00738 0.01364 0.01525 Eigenvalues --- 0.02606 0.02710 0.02808 0.03014 0.03738 Eigenvalues --- 0.04500 0.05149 0.05526 0.09634 0.10301 Eigenvalues --- 0.13109 0.13821 0.14977 0.15926 0.16004 Eigenvalues --- 0.16030 0.16160 0.16760 0.20370 0.21795 Eigenvalues --- 0.23413 0.26111 0.28690 0.32504 0.35313 Eigenvalues --- 0.36451 0.37172 0.37229 0.37231 0.37232 Eigenvalues --- 0.37240 0.37253 0.37546 0.38294 0.42343 Eigenvalues --- 0.53994 0.55249 RFO step: Lambda=-1.58297607D-04 EMin= 1.46362875D-03 Quartic linear search produced a step of 0.52997. Iteration 1 RMS(Cart)= 0.04071461 RMS(Int)= 0.00089850 Iteration 2 RMS(Cart)= 0.00130822 RMS(Int)= 0.00002048 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00002047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05492 0.00032 0.00121 0.00023 0.00144 2.05636 R2 2.05120 0.00018 0.00086 0.00003 0.00088 2.05208 R3 2.51915 -0.00022 -0.00145 0.00050 -0.00095 2.51821 R4 2.06221 0.00006 0.00244 -0.00006 0.00238 2.06458 R5 2.84507 0.00125 -0.00549 0.00250 -0.00299 2.84208 R6 2.07832 0.00008 0.00322 -0.00059 0.00263 2.08095 R7 2.07101 0.00051 0.00088 0.00060 0.00148 2.07249 R8 2.90889 -0.00024 0.00230 -0.00023 0.00207 2.91096 R9 2.07800 0.00021 0.00109 0.00008 0.00118 2.07917 R10 2.07784 0.00072 0.00173 0.00102 0.00276 2.08059 R11 2.85077 -0.00016 -0.00112 -0.00226 -0.00338 2.84739 R12 2.06060 0.00021 0.00183 0.00004 0.00187 2.06246 R13 2.52038 -0.00045 -0.00088 -0.00038 -0.00126 2.51911 R14 2.05158 0.00025 0.00104 0.00016 0.00120 2.05278 R15 2.04875 0.00018 0.00113 -0.00024 0.00089 2.04964 A1 2.03569 -0.00010 -0.00254 -0.00008 -0.00262 2.03307 A2 2.12266 0.00012 -0.00057 0.00045 -0.00012 2.12255 A3 2.12483 -0.00002 0.00311 -0.00037 0.00273 2.12756 A4 2.07672 -0.00027 -0.00027 -0.00088 -0.00115 2.07557 A5 2.19153 -0.00027 0.00580 -0.00049 0.00530 2.19684 A6 2.01470 0.00053 -0.00558 0.00133 -0.00424 2.01046 A7 1.89250 -0.00045 -0.00034 -0.00253 -0.00287 1.88963 A8 1.91667 0.00042 -0.00090 0.00269 0.00179 1.91846 A9 1.99971 0.00050 0.00301 0.00152 0.00452 2.00423 A10 1.85177 0.00004 -0.00107 0.00077 -0.00031 1.85146 A11 1.86547 0.00009 -0.00067 -0.00125 -0.00192 1.86355 A12 1.93076 -0.00065 -0.00033 -0.00140 -0.00174 1.92902 A13 1.89197 0.00007 -0.00164 0.00155 -0.00018 1.89179 A14 1.89776 -0.00002 -0.00480 0.00212 -0.00268 1.89508 A15 2.04974 0.00054 0.00526 0.00041 0.00564 2.05538 A16 1.82684 0.00002 -0.00583 0.00108 -0.00477 1.82207 A17 1.88919 -0.00059 0.00596 -0.00274 0.00318 1.89237 A18 1.89559 -0.00008 -0.00010 -0.00233 -0.00240 1.89319 A19 2.00055 -0.00113 -0.00153 -0.00328 -0.00486 1.99569 A20 2.21176 0.00208 0.00344 0.00453 0.00792 2.21968 A21 2.07077 -0.00095 -0.00162 -0.00151 -0.00317 2.06760 A22 2.11402 -0.00032 0.00086 -0.00135 -0.00051 2.11351 A23 2.13189 0.00062 0.00188 0.00192 0.00378 2.13567 A24 2.03696 -0.00029 -0.00275 -0.00027 -0.00305 2.03392 D1 -3.13887 0.00004 -0.00596 0.00329 -0.00267 -3.14154 D2 0.02655 0.00027 -0.00335 0.00522 0.00188 0.02843 D3 0.00209 0.00013 -0.00443 0.00089 -0.00355 -0.00145 D4 -3.11567 0.00036 -0.00182 0.00282 0.00101 -3.11466 D5 1.73997 0.00003 0.01580 0.03929 0.05510 1.79507 D6 -0.27618 0.00000 0.01775 0.03834 0.05610 -0.22009 D7 -2.46143 0.00014 0.01663 0.03687 0.05350 -2.40793 D8 -1.37854 0.00026 0.01829 0.04119 0.05947 -1.31907 D9 2.88849 0.00023 0.02024 0.04023 0.06047 2.94896 D10 0.70325 0.00038 0.01911 0.03876 0.05787 0.76112 D11 -3.00113 0.00036 0.03509 0.01767 0.05275 -2.94838 D12 -1.02463 0.00041 0.02489 0.02081 0.04572 -0.97891 D13 1.13547 0.00070 0.02467 0.01977 0.04444 1.17991 D14 -0.90427 0.00016 0.03605 0.01453 0.05056 -0.85371 D15 1.07223 0.00021 0.02585 0.01767 0.04353 1.11576 D16 -3.05085 0.00050 0.02563 0.01662 0.04225 -3.00860 D17 1.10422 -0.00007 0.03424 0.01403 0.04825 1.15247 D18 3.08072 -0.00001 0.02403 0.01716 0.04122 3.12194 D19 -1.04236 0.00027 0.02382 0.01612 0.03993 -1.00242 D20 -3.05576 -0.00029 -0.01022 -0.04848 -0.05868 -3.11443 D21 0.10140 -0.00011 -0.02309 -0.02859 -0.05165 0.04976 D22 1.07943 -0.00028 -0.01667 -0.04858 -0.06528 1.01415 D23 -2.04659 -0.00010 -0.02953 -0.02868 -0.05826 -2.10485 D24 -0.89455 0.00003 -0.01284 -0.04728 -0.06011 -0.95466 D25 2.26261 0.00020 -0.02570 -0.02739 -0.05308 2.20953 D26 3.12309 -0.00014 0.01107 -0.01540 -0.00434 3.11875 D27 -0.04623 0.00025 0.01058 -0.00176 0.00882 -0.03740 D28 -0.00237 0.00004 -0.00227 0.00522 0.00295 0.00058 D29 3.11149 0.00043 -0.00275 0.01887 0.01612 3.12761 Item Value Threshold Converged? Maximum Force 0.002081 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.191315 0.001800 NO RMS Displacement 0.040780 0.001200 NO Predicted change in Energy=-1.282765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.044995 4.352198 -0.888793 2 1 0 -4.747080 4.033415 -1.885666 3 1 0 -6.099121 4.569588 -0.744676 4 6 0 -4.160505 4.467120 0.101274 5 1 0 -4.507920 4.790836 1.085212 6 6 0 -2.680599 4.221725 -0.006242 7 1 0 -2.171162 5.197068 -0.048688 8 1 0 -2.453127 3.718690 -0.953870 9 6 0 -2.065200 3.449843 1.176282 10 1 0 -0.969402 3.502454 1.092561 11 1 0 -2.295002 3.991865 2.106664 12 6 0 -2.460471 2.006789 1.354390 13 1 0 -2.013081 1.521767 2.223740 14 6 0 -3.256876 1.286327 0.564634 15 1 0 -3.460022 0.240474 0.776609 16 1 0 -3.744293 1.707412 -0.308018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088178 0.000000 3 H 1.085914 1.848609 0.000000 4 C 1.332577 2.116625 2.117631 0.000000 5 H 2.092259 3.075224 2.435027 1.092531 0.000000 6 C 2.527111 2.799649 3.514624 1.503962 2.203239 7 H 3.111029 3.371043 4.038192 2.124335 2.628915 8 H 2.668960 2.495899 3.749808 2.142106 3.086993 9 C 3.736035 4.112002 4.606128 2.565306 2.788088 10 H 4.610672 4.839691 5.552318 3.477984 3.765780 11 H 4.082287 4.685415 4.789073 2.779849 2.564903 12 C 4.148804 4.453510 4.920750 3.242475 3.466327 13 H 5.185721 5.538081 5.898849 4.217985 4.266999 14 C 3.835282 3.971293 4.535686 3.338966 3.757353 15 H 4.710836 4.809431 5.293427 4.337198 4.679650 16 H 3.004000 2.984098 3.732014 2.820769 3.468677 6 7 8 9 10 6 C 0.000000 7 H 1.101191 0.000000 8 H 1.096716 1.756263 0.000000 9 C 1.540415 2.136486 2.181814 0.000000 10 H 2.157062 2.370315 2.536943 1.100251 0.000000 11 H 2.160068 2.472528 3.076767 1.101003 1.739294 12 C 2.608776 3.497171 2.873799 1.506773 2.128110 13 H 3.564852 4.323974 3.888100 2.194849 2.508376 14 C 3.045416 4.104733 2.977963 2.544604 3.228384 15 H 4.131671 5.187494 4.013276 3.522118 4.116251 16 H 2.746685 3.836624 2.475777 2.838760 3.589403 11 12 13 14 15 11 H 0.000000 12 C 2.129277 0.000000 13 H 2.488890 1.091409 0.000000 14 C 3.259294 1.333057 2.086885 0.000000 15 H 4.147198 2.110166 2.414443 1.086282 0.000000 16 H 3.626273 2.121656 3.072679 1.084624 1.846384 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 2.308417 0.713074 0.013882 2 1 0 2.393981 1.010452 -1.029371 3 1 0 2.984829 1.196618 0.712352 4 6 0 1.418164 -0.195768 0.410391 5 1 0 1.370084 -0.461517 1.469017 6 6 0 0.464263 -0.942367 -0.480992 7 1 0 0.854645 -1.961562 -0.627500 8 1 0 0.442031 -0.479754 -1.475115 9 6 0 -0.963459 -1.089320 0.078377 10 1 0 -1.509498 -1.809896 -0.548650 11 1 0 -0.905433 -1.574042 1.065234 12 6 0 -1.798547 0.158195 0.207607 13 1 0 -2.789599 -0.006003 0.634255 14 6 0 -1.461828 1.394619 -0.159705 15 1 0 -2.153351 2.223634 -0.039126 16 1 0 -0.489741 1.631474 -0.578460 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6436591 2.3617873 1.8371012 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 219.4105866532 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= 3.36D-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= 0.999973 -0.005864 -0.002204 -0.003795 Ang= -0.84 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) = -234.624092534 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079805 -0.000404565 -0.000785798 2 1 -0.000044890 -0.000067664 0.000155838 3 1 0.000240366 0.000292333 0.000151068 4 6 -0.001395567 0.000577090 0.002433228 5 1 -0.000274030 -0.000050667 -0.000731648 6 6 0.001960658 -0.000073034 -0.000951105 7 1 -0.000325872 -0.000659011 -0.000082347 8 1 0.000213763 -0.000277795 0.000125181 9 6 -0.000463347 0.001833983 0.000510843 10 1 -0.000261619 -0.000665324 -0.000036857 11 1 -0.000120939 -0.000137200 0.000220512 12 6 0.000653923 -0.000366763 -0.000979900 13 1 -0.000173662 0.000195501 -0.000182036 14 6 -0.000063696 -0.000396556 -0.000056802 15 1 0.000012493 0.000208704 0.000164937 16 1 -0.000037385 -0.000009032 0.000044887 ------------------------------------------------------------------- Cartesian Forces: Max 0.002433228 RMS 0.000669811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001516283 RMS 0.000381503 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.55D-04 DEPred=-1.28D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 1.2545D+00 7.3016D-01 Trust test= 1.21D+00 RLast= 2.43D-01 DXMaxT set to 7.46D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00146 0.00225 0.00712 0.01373 0.01545 Eigenvalues --- 0.02612 0.02786 0.02833 0.02975 0.03717 Eigenvalues --- 0.04535 0.05164 0.05589 0.09671 0.10400 Eigenvalues --- 0.13091 0.13788 0.15144 0.15931 0.16005 Eigenvalues --- 0.16020 0.16159 0.16830 0.20452 0.21691 Eigenvalues --- 0.23367 0.26432 0.28747 0.31973 0.36128 Eigenvalues --- 0.36458 0.37172 0.37230 0.37231 0.37238 Eigenvalues --- 0.37244 0.37252 0.37480 0.40127 0.44444 Eigenvalues --- 0.54034 0.55634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.02023918D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27928 -0.27928 Iteration 1 RMS(Cart)= 0.02071114 RMS(Int)= 0.00022443 Iteration 2 RMS(Cart)= 0.00044326 RMS(Int)= 0.00000973 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05636 -0.00014 0.00040 -0.00028 0.00012 2.05648 R2 2.05208 -0.00015 0.00025 -0.00020 0.00005 2.05213 R3 2.51821 0.00019 -0.00026 0.00028 0.00001 2.51822 R4 2.06458 -0.00059 0.00066 -0.00080 -0.00013 2.06445 R5 2.84208 0.00152 -0.00084 0.00238 0.00154 2.84362 R6 2.08095 -0.00073 0.00074 -0.00108 -0.00034 2.08061 R7 2.07249 0.00006 0.00041 -0.00020 0.00021 2.07270 R8 2.91096 -0.00075 0.00058 -0.00102 -0.00045 2.91052 R9 2.07917 -0.00029 0.00033 -0.00074 -0.00041 2.07876 R10 2.08059 0.00014 0.00077 0.00036 0.00113 2.08173 R11 2.84739 0.00013 -0.00094 0.00066 -0.00028 2.84711 R12 2.06246 -0.00030 0.00052 -0.00026 0.00027 2.06273 R13 2.51911 0.00007 -0.00035 0.00022 -0.00014 2.51898 R14 2.05278 -0.00017 0.00033 -0.00023 0.00010 2.05288 R15 2.04964 -0.00002 0.00025 0.00010 0.00035 2.04999 A1 2.03307 0.00018 -0.00073 0.00065 -0.00009 2.03299 A2 2.12255 0.00016 -0.00003 0.00041 0.00038 2.12293 A3 2.12756 -0.00034 0.00076 -0.00106 -0.00030 2.12727 A4 2.07557 -0.00005 -0.00032 -0.00027 -0.00060 2.07497 A5 2.19684 -0.00094 0.00148 -0.00223 -0.00075 2.19609 A6 2.01046 0.00099 -0.00119 0.00238 0.00119 2.01165 A7 1.88963 -0.00008 -0.00080 -0.00013 -0.00093 1.88870 A8 1.91846 0.00051 0.00050 0.00045 0.00095 1.91941 A9 2.00423 -0.00037 0.00126 -0.00148 -0.00022 2.00401 A10 1.85146 -0.00003 -0.00009 0.00126 0.00118 1.85264 A11 1.86355 0.00030 -0.00054 0.00265 0.00211 1.86567 A12 1.92902 -0.00032 -0.00049 -0.00241 -0.00289 1.92613 A13 1.89179 0.00047 -0.00005 0.00170 0.00164 1.89343 A14 1.89508 0.00038 -0.00075 0.00258 0.00183 1.89692 A15 2.05538 -0.00067 0.00158 -0.00288 -0.00131 2.05407 A16 1.82207 0.00003 -0.00133 0.00137 0.00003 1.82210 A17 1.89237 -0.00043 0.00089 -0.00365 -0.00277 1.88960 A18 1.89319 0.00029 -0.00067 0.00137 0.00070 1.89389 A19 1.99569 -0.00037 -0.00136 -0.00051 -0.00191 1.99378 A20 2.21968 0.00066 0.00221 0.00154 0.00371 2.22339 A21 2.06760 -0.00028 -0.00089 -0.00067 -0.00160 2.06600 A22 2.11351 -0.00022 -0.00014 -0.00103 -0.00118 2.11233 A23 2.13567 0.00012 0.00106 0.00038 0.00142 2.13709 A24 2.03392 0.00009 -0.00085 0.00051 -0.00035 2.03356 D1 -3.14154 0.00004 -0.00075 -0.00352 -0.00426 3.13738 D2 0.02843 0.00016 0.00052 0.00159 0.00211 0.03054 D3 -0.00145 0.00018 -0.00099 0.00196 0.00097 -0.00048 D4 -3.11466 0.00030 0.00028 0.00707 0.00735 -3.10731 D5 1.79507 0.00005 0.01539 0.00016 0.01554 1.81061 D6 -0.22009 -0.00015 0.01567 -0.00152 0.01415 -0.20594 D7 -2.40793 0.00015 0.01494 0.00249 0.01743 -2.39050 D8 -1.31907 0.00018 0.01661 0.00513 0.02174 -1.29733 D9 2.94896 -0.00002 0.01689 0.00345 0.02034 2.96930 D10 0.76112 0.00028 0.01616 0.00746 0.02362 0.78474 D11 -2.94838 -0.00016 0.01473 0.01496 0.02969 -2.91869 D12 -0.97891 0.00030 0.01277 0.01871 0.03148 -0.94743 D13 1.17991 0.00051 0.01241 0.02061 0.03302 1.21293 D14 -0.85371 -0.00027 0.01412 0.01576 0.02988 -0.82383 D15 1.11576 0.00020 0.01216 0.01951 0.03167 1.14743 D16 -3.00860 0.00041 0.01180 0.02141 0.03321 -2.97539 D17 1.15247 -0.00030 0.01348 0.01750 0.03097 1.18344 D18 3.12194 0.00017 0.01151 0.02125 0.03276 -3.12848 D19 -1.00242 0.00038 0.01115 0.02315 0.03430 -0.96812 D20 -3.11443 -0.00012 -0.01639 -0.00830 -0.02469 -3.13912 D21 0.04976 -0.00024 -0.01442 -0.02737 -0.04179 0.00797 D22 1.01415 0.00011 -0.01823 -0.00535 -0.02358 0.99057 D23 -2.10485 -0.00001 -0.01627 -0.02441 -0.04069 -2.14554 D24 -0.95466 0.00014 -0.01679 -0.00579 -0.02258 -0.97724 D25 2.20953 0.00002 -0.01483 -0.02486 -0.03968 2.16984 D26 3.11875 0.00018 -0.00121 0.01714 0.01593 3.13468 D27 -0.03740 0.00001 0.00246 0.00564 0.00810 -0.02930 D28 0.00058 0.00006 0.00082 -0.00262 -0.00180 -0.00122 D29 3.12761 -0.00011 0.00450 -0.01413 -0.00963 3.11798 Item Value Threshold Converged? Maximum Force 0.001516 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.084182 0.001800 NO RMS Displacement 0.020723 0.001200 NO Predicted change in Energy=-4.104167D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.045556 4.349212 -0.885680 2 1 0 -4.752578 4.003187 -1.874973 3 1 0 -6.096545 4.584431 -0.746537 4 6 0 -4.158428 4.480409 0.100002 5 1 0 -4.501137 4.835384 1.074688 6 6 0 -2.679949 4.220858 -0.005317 7 1 0 -2.162825 5.191582 -0.055306 8 1 0 -2.455977 3.706995 -0.948085 9 6 0 -2.072501 3.450734 1.182145 10 1 0 -0.976427 3.517784 1.117317 11 1 0 -2.324832 3.982064 2.113568 12 6 0 -2.448265 2.000490 1.341872 13 1 0 -1.988320 1.510570 2.202052 14 6 0 -3.253903 1.282165 0.559691 15 1 0 -3.449505 0.234324 0.769197 16 1 0 -3.762109 1.707381 -0.299221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088241 0.000000 3 H 1.085940 1.848637 0.000000 4 C 1.332583 2.116904 2.117486 0.000000 5 H 2.091840 3.075105 2.434165 1.092459 0.000000 6 C 2.527371 2.799783 3.514927 1.504778 2.204717 7 H 3.115966 3.380871 4.039874 2.124222 2.621349 8 H 2.668755 2.494239 3.750233 2.143594 3.089911 9 C 3.731249 4.102924 4.604130 2.565610 2.797691 10 H 4.610974 4.842389 5.552233 3.476594 3.763172 11 H 4.066032 4.669352 4.771672 2.768549 2.558071 12 C 4.150229 4.434946 4.934384 3.258358 3.510312 13 H 5.190247 5.520543 5.917796 4.236499 4.317359 14 C 3.834826 3.946844 4.548824 3.355330 3.800812 15 H 4.713629 4.784764 5.312975 4.356562 4.729588 16 H 2.995069 2.955461 3.731903 2.829511 3.495452 6 7 8 9 10 6 C 0.000000 7 H 1.101009 0.000000 8 H 1.096827 1.756984 0.000000 9 C 1.540179 2.137754 2.179588 0.000000 10 H 2.157918 2.363088 2.547696 1.100034 0.000000 11 H 2.161667 2.488613 3.076781 1.101604 1.739617 12 C 2.607418 3.495232 2.855892 1.506625 2.125773 13 H 3.563214 4.321570 3.868637 2.193522 2.495894 14 C 3.047060 4.105145 2.964772 2.546734 3.239727 15 H 4.133346 5.187462 3.999450 3.523062 4.125338 16 H 2.752275 3.841466 2.474967 2.844029 3.611670 11 12 13 14 15 11 H 0.000000 12 C 2.130113 0.000000 13 H 2.495867 1.091550 0.000000 14 C 3.250716 1.332985 2.085957 0.000000 15 H 4.137363 2.109451 2.411833 1.086336 0.000000 16 H 3.614069 2.122565 3.072691 1.084809 1.846384 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 2.303268 0.722211 0.014307 2 1 0 2.364783 1.048131 -1.022159 3 1 0 2.993448 1.189275 0.710561 4 6 0 1.428899 -0.204458 0.404875 5 1 0 1.408467 -0.501038 1.456108 6 6 0 0.464143 -0.937027 -0.487842 7 1 0 0.853136 -1.953506 -0.654203 8 1 0 0.429132 -0.458570 -1.474191 9 6 0 -0.957627 -1.089938 0.084294 10 1 0 -1.502982 -1.823266 -0.527991 11 1 0 -0.889392 -1.559751 1.078352 12 6 0 -1.803396 0.151607 0.199016 13 1 0 -2.798488 -0.020812 0.613196 14 6 0 -1.468711 1.394046 -0.149095 15 1 0 -2.166791 2.217278 -0.026220 16 1 0 -0.490768 1.643610 -0.546784 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6442532 2.3580655 1.8332480 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 219.3326197880 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= 3.38D-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 -0.002972 -0.001181 -0.001415 Ang= -0.40 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) = -234.624139371 A.U. after 9 cycles NFock= 9 Conv=0.73D-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 0.000014931 -0.000200254 -0.000860649 2 1 -0.000042020 -0.000082841 0.000230119 3 1 0.000199214 0.000083096 0.000180856 4 6 -0.000895623 0.000764730 0.001856153 5 1 -0.000159867 -0.000243530 -0.000588623 6 6 0.001439777 -0.000272343 -0.000752428 7 1 -0.000354801 -0.000582927 -0.000020454 8 1 0.000112059 -0.000065959 0.000121869 9 6 -0.000009640 0.001590153 0.000319567 10 1 -0.000157978 -0.000457546 -0.000180067 11 1 -0.000016965 -0.000361359 -0.000045797 12 6 -0.000246750 -0.000180454 0.000252980 13 1 0.000029680 0.000111576 -0.000374910 14 6 -0.000361751 -0.000253930 -0.000133162 15 1 0.000264186 0.000155527 -0.000057361 16 1 0.000185546 -0.000003938 0.000051906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856153 RMS 0.000522135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980739 RMS 0.000279163 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 9 10 11 12 13 DE= -4.68D-05 DEPred=-4.10D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.2545D+00 4.0879D-01 Trust test= 1.14D+00 RLast= 1.36D-01 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00150 0.00198 0.00724 0.01481 0.01626 Eigenvalues --- 0.02613 0.02774 0.02920 0.03157 0.03659 Eigenvalues --- 0.04499 0.05165 0.05502 0.09699 0.10192 Eigenvalues --- 0.12990 0.13739 0.15200 0.15917 0.16004 Eigenvalues --- 0.16010 0.16159 0.16541 0.20436 0.21488 Eigenvalues --- 0.22618 0.26468 0.28794 0.29850 0.35887 Eigenvalues --- 0.36567 0.37170 0.37227 0.37230 0.37233 Eigenvalues --- 0.37247 0.37252 0.37442 0.39231 0.41477 Eigenvalues --- 0.54002 0.55428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.09309801D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10300 -0.01827 -0.08473 Iteration 1 RMS(Cart)= 0.01225303 RMS(Int)= 0.00009435 Iteration 2 RMS(Cart)= 0.00012064 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05648 -0.00019 0.00013 -0.00038 -0.00025 2.05623 R2 2.05213 -0.00015 0.00008 -0.00014 -0.00006 2.05207 R3 2.51822 0.00024 -0.00008 0.00026 0.00018 2.51840 R4 2.06445 -0.00055 0.00019 -0.00101 -0.00082 2.06363 R5 2.84362 0.00098 -0.00009 0.00202 0.00192 2.84554 R6 2.08061 -0.00068 0.00019 -0.00118 -0.00099 2.07962 R7 2.07270 -0.00005 0.00015 -0.00025 -0.00010 2.07260 R8 2.91052 -0.00055 0.00013 -0.00105 -0.00092 2.90959 R9 2.07876 -0.00017 0.00006 -0.00025 -0.00019 2.07857 R10 2.08173 -0.00021 0.00035 -0.00044 -0.00009 2.08164 R11 2.84711 0.00017 -0.00031 0.00100 0.00068 2.84779 R12 2.06273 -0.00033 0.00019 -0.00046 -0.00027 2.06246 R13 2.51898 0.00008 -0.00012 0.00006 -0.00006 2.51892 R14 2.05288 -0.00021 0.00011 -0.00030 -0.00019 2.05269 R15 2.04999 -0.00013 0.00011 -0.00015 -0.00004 2.04995 A1 2.03299 0.00018 -0.00023 0.00093 0.00070 2.03368 A2 2.12293 0.00011 0.00003 0.00036 0.00039 2.12331 A3 2.12727 -0.00029 0.00020 -0.00128 -0.00108 2.12618 A4 2.07497 0.00002 -0.00016 0.00005 -0.00011 2.07487 A5 2.19609 -0.00075 0.00037 -0.00247 -0.00210 2.19398 A6 2.01165 0.00072 -0.00024 0.00247 0.00223 2.01388 A7 1.88870 -0.00002 -0.00034 -0.00041 -0.00075 1.88795 A8 1.91941 0.00029 0.00025 0.00015 0.00040 1.91982 A9 2.00401 -0.00032 0.00036 -0.00104 -0.00068 2.00333 A10 1.85264 -0.00004 0.00010 0.00062 0.00071 1.85335 A11 1.86567 0.00021 0.00006 0.00175 0.00181 1.86747 A12 1.92613 -0.00010 -0.00045 -0.00088 -0.00132 1.92480 A13 1.89343 0.00028 0.00015 0.00102 0.00116 1.89459 A14 1.89692 0.00042 -0.00004 0.00288 0.00284 1.89976 A15 2.05407 -0.00063 0.00034 -0.00258 -0.00224 2.05183 A16 1.82210 0.00004 -0.00040 0.00196 0.00156 1.82365 A17 1.88960 -0.00014 -0.00002 -0.00269 -0.00270 1.88689 A18 1.89389 0.00010 -0.00013 -0.00007 -0.00019 1.89370 A19 1.99378 -0.00006 -0.00061 -0.00017 -0.00079 1.99299 A20 2.22339 0.00008 0.00105 0.00034 0.00138 2.22477 A21 2.06600 -0.00002 -0.00043 -0.00020 -0.00064 2.06536 A22 2.11233 -0.00010 -0.00017 -0.00062 -0.00079 2.11153 A23 2.13709 -0.00003 0.00047 -0.00015 0.00031 2.13740 A24 2.03356 0.00014 -0.00029 0.00087 0.00057 2.03414 D1 3.13738 0.00015 -0.00067 0.00346 0.00279 3.14017 D2 0.03054 0.00011 0.00038 0.00171 0.00209 0.03263 D3 -0.00048 0.00007 -0.00020 0.00205 0.00185 0.00137 D4 -3.10731 0.00004 0.00084 0.00031 0.00115 -3.10617 D5 1.81061 0.00007 0.00627 0.00948 0.01575 1.82637 D6 -0.20594 -0.00003 0.00621 0.00890 0.01511 -0.19083 D7 -2.39050 0.00011 0.00633 0.01075 0.01708 -2.37342 D8 -1.29733 0.00005 0.00728 0.00783 0.01511 -1.28222 D9 2.96930 -0.00006 0.00722 0.00724 0.01446 2.98377 D10 0.78474 0.00009 0.00734 0.00910 0.01644 0.80118 D11 -2.91869 -0.00018 0.00753 -0.00068 0.00685 -2.91185 D12 -0.94743 0.00022 0.00712 0.00359 0.01071 -0.93672 D13 1.21293 0.00024 0.00717 0.00401 0.01118 1.22411 D14 -0.82383 -0.00026 0.00736 -0.00060 0.00676 -0.81707 D15 1.14743 0.00015 0.00695 0.00367 0.01062 1.15805 D16 -2.97539 0.00016 0.00700 0.00409 0.01109 -2.96430 D17 1.18344 -0.00024 0.00728 0.00065 0.00792 1.19136 D18 -3.12848 0.00016 0.00687 0.00491 0.01178 -3.11670 D19 -0.96812 0.00018 0.00692 0.00534 0.01225 -0.95587 D20 -3.13912 -0.00021 -0.00751 -0.00556 -0.01307 3.13100 D21 0.00797 0.00000 -0.00868 0.00302 -0.00566 0.00230 D22 0.99057 0.00000 -0.00796 -0.00274 -0.01071 0.97986 D23 -2.14554 0.00020 -0.00913 0.00583 -0.00330 -2.14884 D24 -0.97724 -0.00003 -0.00742 -0.00365 -0.01107 -0.98831 D25 2.16984 0.00017 -0.00859 0.00492 -0.00366 2.16618 D26 3.13468 -0.00028 0.00127 -0.00859 -0.00732 3.12737 D27 -0.02930 -0.00001 0.00158 -0.00317 -0.00159 -0.03089 D28 -0.00122 -0.00007 0.00007 0.00030 0.00036 -0.00086 D29 3.11798 0.00021 0.00037 0.00572 0.00609 3.12407 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.056644 0.001800 NO RMS Displacement 0.012258 0.001200 NO Predicted change in Energy=-1.579161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.045405 4.342532 -0.880759 2 1 0 -4.755785 3.973765 -1.862654 3 1 0 -6.094887 4.585779 -0.744323 4 6 0 -4.156448 4.490262 0.101060 5 1 0 -4.496651 4.865358 1.068573 6 6 0 -2.678457 4.222042 -0.003904 7 1 0 -2.157065 5.189646 -0.058347 8 1 0 -2.457426 3.702257 -0.944051 9 6 0 -2.076085 3.452465 1.185862 10 1 0 -0.979739 3.518164 1.126178 11 1 0 -2.333437 3.980080 2.117967 12 6 0 -2.450756 2.000848 1.338965 13 1 0 -1.985179 1.506519 2.193393 14 6 0 -3.254613 1.283706 0.553924 15 1 0 -3.442710 0.233271 0.756690 16 1 0 -3.764214 1.710874 -0.303162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088111 0.000000 3 H 1.085908 1.848897 0.000000 4 C 1.332681 2.117108 2.116918 0.000000 5 H 2.091500 3.074765 2.432922 1.092024 0.000000 6 C 2.527021 2.798550 3.514615 1.505795 2.206784 7 H 3.120332 3.389282 4.042482 2.124166 2.617016 8 H 2.666757 2.489980 3.748550 2.144735 3.092232 9 C 3.725588 4.092187 4.600086 2.565488 2.805204 10 H 4.608364 4.837273 5.550073 3.476683 3.766553 11 H 4.059372 4.659737 4.765299 2.766147 2.562117 12 C 4.140394 4.410887 4.929670 3.261744 3.530470 13 H 5.182506 5.496824 5.916225 4.242050 4.342178 14 C 3.823829 3.915327 4.544919 3.361606 3.825670 15 H 4.704880 4.751465 5.313324 4.365919 4.760703 16 H 2.983403 2.921627 3.727162 2.835884 3.516943 6 7 8 9 10 6 C 0.000000 7 H 1.100486 0.000000 8 H 1.096772 1.756991 0.000000 9 C 1.539690 2.138320 2.178153 0.000000 10 H 2.158280 2.362847 2.550157 1.099933 0.000000 11 H 2.163312 2.496097 3.077095 1.101556 1.740549 12 C 2.605542 3.493875 2.847279 1.506988 2.124010 13 H 3.561294 4.320336 3.858476 2.193191 2.489292 14 C 3.045808 4.103152 2.954458 2.547899 3.239650 15 H 4.131935 5.184865 3.987125 3.523502 4.122290 16 H 2.752161 3.839885 2.466584 2.846070 3.614224 11 12 13 14 15 11 H 0.000000 12 C 2.130250 0.000000 13 H 2.499095 1.091407 0.000000 14 C 3.250419 1.332954 2.085417 0.000000 15 H 4.137891 2.108873 2.410326 1.086236 0.000000 16 H 3.613624 2.122695 3.072379 1.084787 1.846608 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 2.294747 0.729079 0.015780 2 1 0 2.336833 1.076311 -1.014581 3 1 0 2.991503 1.187879 0.710928 4 6 0 1.434369 -0.212551 0.401943 5 1 0 1.431951 -0.528088 1.447383 6 6 0 0.463094 -0.935874 -0.492957 7 1 0 0.850656 -1.950329 -0.671131 8 1 0 0.421969 -0.447530 -1.474149 9 6 0 -0.955191 -1.091087 0.085856 10 1 0 -1.504208 -1.822941 -0.524735 11 1 0 -0.884413 -1.559655 1.080271 12 6 0 -1.800864 0.150874 0.201537 13 1 0 -2.798439 -0.023640 0.608427 14 6 0 -1.467383 1.394129 -0.144690 15 1 0 -2.169205 2.214753 -0.026658 16 1 0 -0.489273 1.645815 -0.540564 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6301586 2.3645592 1.8356982 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 219.3650595199 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= 3.39D-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= 0.999998 -0.001935 -0.000763 -0.000518 Ang= -0.25 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) = -234.624158065 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077647 -0.000107096 -0.000515310 2 1 -0.000013791 0.000031035 0.000140984 3 1 0.000119614 -0.000004328 0.000097634 4 6 -0.000351686 0.000426173 0.000993684 5 1 -0.000049683 -0.000142825 -0.000333694 6 6 0.000678839 -0.000164156 -0.000413855 7 1 -0.000185005 -0.000344003 -0.000007412 8 1 0.000033527 -0.000000767 0.000089336 9 6 -0.000129590 0.000966951 0.000373340 10 1 -0.000124731 -0.000273514 -0.000153466 11 1 0.000047406 -0.000196600 -0.000136739 12 6 0.000142730 -0.000223770 0.000141131 13 1 -0.000121392 0.000112727 -0.000141661 14 6 -0.000122909 -0.000210770 -0.000269391 15 1 0.000085005 0.000135993 -0.000004137 16 1 0.000069316 -0.000005053 0.000139556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993684 RMS 0.000294404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429203 RMS 0.000140437 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -1.87D-05 DEPred=-1.58D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-02 DXNew= 1.2545D+00 1.6495D-01 Trust test= 1.18D+00 RLast= 5.50D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00150 0.00253 0.00715 0.01478 0.01647 Eigenvalues --- 0.02632 0.02815 0.02966 0.03276 0.03577 Eigenvalues --- 0.04531 0.04971 0.05212 0.09681 0.09788 Eigenvalues --- 0.13066 0.13604 0.15044 0.15787 0.15970 Eigenvalues --- 0.16007 0.16110 0.16165 0.20255 0.20705 Eigenvalues --- 0.22110 0.26325 0.27974 0.28839 0.35642 Eigenvalues --- 0.36583 0.37087 0.37192 0.37230 0.37235 Eigenvalues --- 0.37245 0.37257 0.37313 0.38046 0.40302 Eigenvalues --- 0.53951 0.55278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-3.22583209D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52211 -0.43776 -0.27133 0.18698 Iteration 1 RMS(Cart)= 0.00463563 RMS(Int)= 0.00001089 Iteration 2 RMS(Cart)= 0.00001667 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05623 -0.00014 -0.00039 -0.00002 -0.00041 2.05582 R2 2.05207 -0.00010 -0.00019 0.00001 -0.00019 2.05188 R3 2.51840 0.00019 0.00027 0.00011 0.00038 2.51878 R4 2.06363 -0.00033 -0.00089 -0.00011 -0.00099 2.06263 R5 2.84554 0.00043 0.00169 0.00015 0.00185 2.84739 R6 2.07962 -0.00039 -0.00104 -0.00009 -0.00113 2.07849 R7 2.07260 -0.00007 -0.00031 0.00003 -0.00029 2.07231 R8 2.90959 -0.00025 -0.00091 -0.00025 -0.00116 2.90843 R9 2.07857 -0.00013 -0.00035 0.00007 -0.00028 2.07829 R10 2.08164 -0.00022 -0.00047 -0.00027 -0.00074 2.08090 R11 2.84779 0.00016 0.00097 0.00002 0.00099 2.84878 R12 2.06246 -0.00021 -0.00047 -0.00006 -0.00053 2.06193 R13 2.51892 0.00010 0.00019 -0.00004 0.00016 2.51908 R14 2.05269 -0.00015 -0.00031 -0.00006 -0.00037 2.05232 R15 2.04995 -0.00015 -0.00016 -0.00011 -0.00027 2.04968 A1 2.03368 0.00010 0.00085 -0.00014 0.00071 2.03439 A2 2.12331 0.00004 0.00026 0.00004 0.00029 2.12361 A3 2.12618 -0.00014 -0.00110 0.00010 -0.00100 2.12519 A4 2.07487 0.00001 0.00011 -0.00015 -0.00004 2.07482 A5 2.19398 -0.00035 -0.00215 0.00013 -0.00202 2.19197 A6 2.01388 0.00034 0.00206 0.00002 0.00207 2.01595 A7 1.88795 0.00000 0.00007 0.00015 0.00022 1.88817 A8 1.91982 0.00013 -0.00004 0.00036 0.00031 1.92013 A9 2.00333 -0.00015 -0.00122 -0.00012 -0.00135 2.00198 A10 1.85335 -0.00002 0.00053 -0.00041 0.00012 1.85347 A11 1.86747 0.00006 0.00148 -0.00026 0.00122 1.86869 A12 1.92480 -0.00001 -0.00061 0.00024 -0.00037 1.92443 A13 1.89459 0.00011 0.00078 -0.00029 0.00048 1.89507 A14 1.89976 0.00014 0.00214 0.00040 0.00253 1.90229 A15 2.05183 -0.00021 -0.00233 -0.00015 -0.00248 2.04935 A16 1.82365 0.00005 0.00171 0.00021 0.00191 1.82556 A17 1.88689 -0.00014 -0.00224 -0.00041 -0.00266 1.88424 A18 1.89370 0.00007 0.00041 0.00028 0.00069 1.89439 A19 1.99299 0.00000 0.00033 -0.00011 0.00021 1.99320 A20 2.22477 -0.00001 -0.00045 0.00017 -0.00028 2.22449 A21 2.06536 0.00001 0.00012 -0.00007 0.00004 2.06540 A22 2.11153 -0.00004 -0.00042 0.00008 -0.00034 2.11119 A23 2.13740 -0.00003 -0.00043 0.00020 -0.00023 2.13717 A24 2.03414 0.00007 0.00084 -0.00028 0.00056 2.03470 D1 3.14017 0.00002 0.00160 -0.00096 0.00064 3.14082 D2 0.03263 0.00000 0.00092 -0.00084 0.00008 0.03272 D3 0.00137 0.00000 0.00171 -0.00121 0.00050 0.00187 D4 -3.10617 -0.00002 0.00103 -0.00109 -0.00006 -3.10623 D5 1.82637 0.00002 -0.00077 -0.00152 -0.00228 1.82408 D6 -0.19083 -0.00003 -0.00141 -0.00130 -0.00271 -0.19354 D7 -2.37342 0.00000 0.00039 -0.00182 -0.00144 -2.37486 D8 -1.28222 0.00001 -0.00140 -0.00140 -0.00279 -1.28501 D9 2.98377 -0.00004 -0.00204 -0.00118 -0.00322 2.98055 D10 0.80118 -0.00001 -0.00025 -0.00170 -0.00195 0.79923 D11 -2.91185 -0.00009 -0.00378 0.00181 -0.00198 -2.91383 D12 -0.93672 0.00010 -0.00030 0.00210 0.00181 -0.93492 D13 1.22411 0.00016 0.00031 0.00271 0.00303 1.22713 D14 -0.81707 -0.00014 -0.00341 0.00174 -0.00167 -0.81874 D15 1.15805 0.00005 0.00008 0.00203 0.00211 1.16017 D16 -2.96430 0.00011 0.00069 0.00264 0.00333 -2.96097 D17 1.19136 -0.00013 -0.00227 0.00122 -0.00106 1.19031 D18 -3.11670 0.00005 0.00121 0.00152 0.00273 -3.11397 D19 -0.95587 0.00012 0.00182 0.00213 0.00395 -0.95192 D20 3.13100 -0.00005 0.00207 0.00250 0.00457 3.13557 D21 0.00230 -0.00001 0.00318 0.00353 0.00671 0.00901 D22 0.97986 0.00007 0.00463 0.00334 0.00796 0.98782 D23 -2.14884 0.00011 0.00574 0.00436 0.01009 -2.13874 D24 -0.98831 0.00005 0.00356 0.00317 0.00673 -0.98158 D25 2.16618 0.00009 0.00467 0.00419 0.00886 2.17504 D26 3.12737 -0.00005 -0.00166 -0.00079 -0.00245 3.12492 D27 -0.03089 -0.00004 -0.00179 -0.00115 -0.00295 -0.03384 D28 -0.00086 -0.00001 -0.00052 0.00027 -0.00024 -0.00110 D29 3.12407 0.00000 -0.00065 -0.00009 -0.00074 3.12333 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.015212 0.001800 NO RMS Displacement 0.004636 0.001200 NO Predicted change in Energy=-4.686168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.045998 4.342460 -0.878531 2 1 0 -4.757066 3.971426 -1.859532 3 1 0 -6.094970 4.587186 -0.741600 4 6 0 -4.156797 4.491407 0.103159 5 1 0 -4.496653 4.868134 1.069565 6 6 0 -2.678451 4.220606 -0.004182 7 1 0 -2.155964 5.186644 -0.063667 8 1 0 -2.460027 3.696452 -0.942334 9 6 0 -2.076714 3.454191 1.187152 10 1 0 -0.980369 3.515445 1.125497 11 1 0 -2.332202 3.982380 2.118982 12 6 0 -2.453270 2.002524 1.340289 13 1 0 -1.993012 1.509064 2.197737 14 6 0 -3.251497 1.284411 0.550264 15 1 0 -3.439703 0.234070 0.752369 16 1 0 -3.756164 1.711169 -0.309758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087894 0.000000 3 H 1.085810 1.849032 0.000000 4 C 1.332883 2.117277 2.116437 0.000000 5 H 2.091218 3.074331 2.431845 1.091497 0.000000 6 C 2.526779 2.797330 3.514366 1.506772 2.208638 7 H 3.119126 3.386387 4.041622 2.124739 2.620016 8 H 2.666204 2.488624 3.747868 2.145702 3.093287 9 C 3.724610 4.090734 4.598929 2.564685 2.805204 10 H 4.607539 4.835469 5.549218 3.476690 3.767910 11 H 4.059486 4.659255 4.765201 2.766188 2.563334 12 C 4.137717 4.407143 4.927141 3.259913 3.529933 13 H 5.178058 5.492236 5.911058 4.238348 4.338703 14 C 3.822741 3.910742 4.545610 3.362185 3.829250 15 H 4.703071 4.746082 5.313379 4.365846 4.763644 16 H 2.985108 2.917596 3.732021 2.839143 3.523817 6 7 8 9 10 6 C 0.000000 7 H 1.099891 0.000000 8 H 1.096620 1.756469 0.000000 9 C 1.539077 2.138276 2.177230 0.000000 10 H 2.157987 2.364115 2.549132 1.099784 0.000000 11 H 2.164362 2.499053 3.077295 1.101165 1.741405 12 C 2.603498 3.492579 2.842500 1.507509 2.122382 13 H 3.559598 4.320312 3.855233 2.193583 2.490123 14 C 3.042537 4.099332 2.944862 2.548271 3.235186 15 H 4.128479 5.180916 3.977420 3.523628 4.117641 16 H 2.748112 3.834075 2.453869 2.845948 3.608380 11 12 13 14 15 11 H 0.000000 12 C 2.130927 0.000000 13 H 2.497708 1.091127 0.000000 14 C 3.253461 1.333038 2.085287 0.000000 15 H 4.140533 2.108584 2.409899 1.086041 0.000000 16 H 3.617298 2.122516 3.071984 1.084642 1.846640 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 2.293911 0.728913 0.017390 2 1 0 2.333750 1.079990 -1.011527 3 1 0 2.991695 1.184741 0.713308 4 6 0 1.434442 -0.214368 0.402242 5 1 0 1.434145 -0.533050 1.446180 6 6 0 0.461602 -0.933537 -0.495946 7 1 0 0.849578 -1.945878 -0.681420 8 1 0 0.417429 -0.439001 -1.473728 9 6 0 -0.954514 -1.092019 0.085654 10 1 0 -1.506150 -1.818870 -0.528276 11 1 0 -0.883633 -1.564075 1.077976 12 6 0 -1.798940 0.151040 0.205369 13 1 0 -2.794045 -0.022213 0.618051 14 6 0 -1.467090 1.393404 -0.145913 15 1 0 -2.168299 2.214059 -0.026264 16 1 0 -0.490942 1.643702 -0.547077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6295248 2.3658751 1.8375664 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 219.3971736285 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= 3.39D-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 -0.000754 -0.000206 0.000035 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) = -234.624164446 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020968 0.000015578 -0.000068874 2 1 0.000003462 0.000007642 0.000024975 3 1 0.000017776 -0.000022023 0.000016620 4 6 0.000042245 0.000104961 0.000081174 5 1 0.000006166 -0.000025906 -0.000041634 6 6 -0.000022797 -0.000016944 -0.000046695 7 1 -0.000019748 -0.000029444 0.000003071 8 1 -0.000011113 0.000013746 0.000015150 9 6 -0.000057042 0.000120443 0.000116726 10 1 -0.000009248 -0.000043808 -0.000038098 11 1 0.000022278 -0.000037022 -0.000072957 12 6 0.000044155 -0.000057662 0.000042605 13 1 -0.000031418 0.000021709 -0.000011381 14 6 -0.000002005 -0.000038212 -0.000056454 15 1 0.000013922 0.000018325 -0.000007158 16 1 0.000024335 -0.000031382 0.000042930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120443 RMS 0.000044061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167003 RMS 0.000038766 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 Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -6.38D-06 DEPred=-4.69D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 1.2545D+00 6.8017D-02 Trust test= 1.36D+00 RLast= 2.27D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00148 0.00229 0.00636 0.01480 0.01625 Eigenvalues --- 0.02607 0.02803 0.02971 0.03193 0.03632 Eigenvalues --- 0.04396 0.04782 0.05221 0.09659 0.09843 Eigenvalues --- 0.13091 0.13555 0.14949 0.15795 0.15969 Eigenvalues --- 0.16009 0.16092 0.16172 0.20327 0.20514 Eigenvalues --- 0.22122 0.26619 0.28370 0.29015 0.35994 Eigenvalues --- 0.36384 0.37013 0.37186 0.37230 0.37237 Eigenvalues --- 0.37248 0.37258 0.37278 0.38429 0.41491 Eigenvalues --- 0.53948 0.55075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.14246909D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50845 -0.71220 0.14997 0.13416 -0.08038 Iteration 1 RMS(Cart)= 0.00364440 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05582 -0.00002 -0.00005 -0.00004 -0.00009 2.05573 R2 2.05188 -0.00002 -0.00001 -0.00004 -0.00006 2.05183 R3 2.51878 0.00002 0.00008 -0.00005 0.00003 2.51882 R4 2.06263 -0.00005 -0.00014 -0.00001 -0.00015 2.06248 R5 2.84739 -0.00003 0.00022 -0.00040 -0.00018 2.84721 R6 2.07849 -0.00004 -0.00014 0.00003 -0.00011 2.07838 R7 2.07231 -0.00002 -0.00002 -0.00007 -0.00009 2.07222 R8 2.90843 0.00004 -0.00021 0.00016 -0.00005 2.90838 R9 2.07829 -0.00001 0.00001 0.00001 0.00002 2.07831 R10 2.08090 -0.00008 -0.00020 -0.00013 -0.00032 2.08058 R11 2.84878 0.00007 0.00010 0.00007 0.00017 2.84895 R12 2.06193 -0.00003 -0.00008 -0.00002 -0.00010 2.06183 R13 2.51908 0.00002 0.00000 0.00000 0.00000 2.51908 R14 2.05232 -0.00002 -0.00006 -0.00002 -0.00008 2.05224 R15 2.04968 -0.00006 -0.00008 -0.00003 -0.00010 2.04957 A1 2.03439 0.00002 0.00001 0.00013 0.00014 2.03453 A2 2.12361 0.00000 0.00004 -0.00005 -0.00001 2.12359 A3 2.12519 -0.00001 -0.00005 -0.00008 -0.00013 2.12506 A4 2.07482 0.00001 -0.00006 0.00012 0.00006 2.07488 A5 2.19197 -0.00003 -0.00013 -0.00007 -0.00020 2.19177 A6 2.01595 0.00002 0.00020 -0.00004 0.00015 2.01611 A7 1.88817 -0.00004 0.00008 -0.00015 -0.00007 1.88811 A8 1.92013 0.00000 0.00017 -0.00017 0.00000 1.92013 A9 2.00198 0.00005 -0.00017 0.00005 -0.00012 2.00187 A10 1.85347 0.00001 -0.00017 0.00016 -0.00002 1.85345 A11 1.86869 -0.00002 -0.00002 -0.00010 -0.00012 1.86857 A12 1.92443 0.00000 0.00010 0.00021 0.00031 1.92474 A13 1.89507 -0.00003 -0.00010 -0.00006 -0.00016 1.89491 A14 1.90229 -0.00006 0.00039 -0.00015 0.00025 1.90253 A15 2.04935 0.00017 -0.00028 0.00042 0.00013 2.04948 A16 1.82556 0.00004 0.00027 0.00010 0.00037 1.82593 A17 1.88424 -0.00010 -0.00040 -0.00041 -0.00080 1.88344 A18 1.89439 -0.00002 0.00016 0.00007 0.00023 1.89462 A19 1.99320 -0.00004 -0.00002 -0.00004 -0.00006 1.99315 A20 2.22449 0.00008 0.00001 0.00000 0.00001 2.22450 A21 2.06540 -0.00004 -0.00002 0.00005 0.00003 2.06544 A22 2.11119 -0.00001 0.00001 -0.00003 -0.00002 2.11117 A23 2.13717 0.00002 0.00005 -0.00004 0.00001 2.13718 A24 2.03470 0.00000 -0.00006 0.00007 0.00001 2.03471 D1 3.14082 0.00000 -0.00023 0.00065 0.00042 3.14124 D2 0.03272 0.00000 -0.00035 0.00025 -0.00010 0.03262 D3 0.00187 -0.00002 -0.00046 0.00045 -0.00001 0.00186 D4 -3.10623 -0.00002 -0.00058 0.00005 -0.00053 -3.10676 D5 1.82408 0.00000 -0.00078 0.00389 0.00311 1.82720 D6 -0.19354 0.00001 -0.00071 0.00388 0.00317 -0.19038 D7 -2.37486 -0.00002 -0.00085 0.00369 0.00284 -2.37202 D8 -1.28501 -0.00001 -0.00089 0.00350 0.00261 -1.28240 D9 2.98055 0.00001 -0.00082 0.00348 0.00267 2.98321 D10 0.79923 -0.00003 -0.00096 0.00330 0.00234 0.80157 D11 -2.91383 0.00003 0.00024 -0.00031 -0.00006 -2.91389 D12 -0.93492 0.00002 0.00072 -0.00030 0.00042 -0.93450 D13 1.22713 0.00007 0.00106 -0.00001 0.00105 1.22818 D14 -0.81874 0.00000 0.00023 -0.00053 -0.00030 -0.81905 D15 1.16017 -0.00001 0.00071 -0.00052 0.00018 1.16034 D16 -2.96097 0.00004 0.00104 -0.00024 0.00081 -2.96016 D17 1.19031 -0.00001 0.00006 -0.00030 -0.00023 1.19008 D18 -3.11397 -0.00001 0.00054 -0.00029 0.00025 -3.11372 D19 -0.95192 0.00003 0.00088 0.00000 0.00088 -0.95104 D20 3.13557 0.00001 0.00160 0.00357 0.00517 3.14074 D21 0.00901 0.00002 0.00266 0.00319 0.00585 0.01486 D22 0.98782 0.00001 0.00225 0.00370 0.00595 0.99377 D23 -2.13874 0.00003 0.00331 0.00332 0.00663 -2.13211 D24 -0.98158 0.00003 0.00206 0.00375 0.00580 -0.97578 D25 2.17504 0.00005 0.00312 0.00337 0.00648 2.18152 D26 3.12492 -0.00002 -0.00096 0.00010 -0.00086 3.12405 D27 -0.03384 -0.00001 -0.00090 -0.00013 -0.00103 -0.03487 D28 -0.00110 0.00000 0.00014 -0.00030 -0.00016 -0.00126 D29 3.12333 0.00001 0.00020 -0.00052 -0.00033 3.12301 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.012730 0.001800 NO RMS Displacement 0.003645 0.001200 NO Predicted change in Energy=-4.428051D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.046783 4.342385 -0.876685 2 1 0 -4.759196 3.967631 -1.856615 3 1 0 -6.095360 4.588455 -0.739377 4 6 0 -4.156482 4.493711 0.103666 5 1 0 -4.494984 4.873773 1.069149 6 6 0 -2.678697 4.220652 -0.004359 7 1 0 -2.154882 5.185861 -0.064561 8 1 0 -2.461577 3.695819 -0.942379 9 6 0 -2.077558 3.454204 1.187222 10 1 0 -0.981153 3.513762 1.124795 11 1 0 -2.331961 3.982970 2.118820 12 6 0 -2.455087 2.002764 1.341004 13 1 0 -1.999154 1.510807 2.201553 14 6 0 -3.248905 1.283182 0.547881 15 1 0 -3.437652 0.233078 0.750489 16 1 0 -3.749427 1.708517 -0.315193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087847 0.000000 3 H 1.085780 1.849048 0.000000 4 C 1.332900 2.117245 2.116352 0.000000 5 H 2.091202 3.074247 2.431743 1.091415 0.000000 6 C 2.526579 2.797025 3.514131 1.506678 2.208593 7 H 3.119950 3.387920 4.042232 2.124565 2.618927 8 H 2.665643 2.487723 3.747318 2.145587 3.093310 9 C 3.723557 4.088978 4.597939 2.564487 2.805898 10 H 4.606722 4.834089 5.548443 3.476452 3.768254 11 H 4.058631 4.657874 4.764355 2.765968 2.563983 12 C 4.136286 4.403907 4.925990 3.260455 3.532390 13 H 5.175077 5.488401 5.907613 4.237087 4.338323 14 C 3.823673 3.907537 4.547985 3.365786 3.836245 15 H 4.703552 4.742400 5.315301 4.368992 4.770277 16 H 2.989259 2.915341 3.738633 2.845776 3.534276 6 7 8 9 10 6 C 0.000000 7 H 1.099834 0.000000 8 H 1.096573 1.756374 0.000000 9 C 1.539051 2.138124 2.177395 0.000000 10 H 2.157855 2.363920 2.549119 1.099795 0.000000 11 H 2.164395 2.499091 3.077368 1.100994 1.741529 12 C 2.603658 3.492541 2.842589 1.507599 2.121873 13 H 3.559647 4.320364 3.856477 2.193583 2.491498 14 C 3.042833 4.099131 2.943055 2.548362 3.232803 15 H 4.128748 5.180720 3.976066 3.523669 4.115505 16 H 2.748437 3.833708 2.449753 2.846019 3.604972 11 12 13 14 15 11 H 0.000000 12 C 2.131050 0.000000 13 H 2.495835 1.091073 0.000000 14 C 3.255378 1.333038 2.085263 0.000000 15 H 4.142049 2.108538 2.409866 1.085999 0.000000 16 H 3.620327 2.122472 3.071898 1.084587 1.846565 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 2.292670 0.731117 0.018877 2 1 0 2.329298 1.086926 -1.008483 3 1 0 2.990969 1.185280 0.715320 4 6 0 1.435920 -0.215545 0.401542 5 1 0 1.438478 -0.538713 1.444012 6 6 0 0.462302 -0.932171 -0.497676 7 1 0 0.850114 -1.943943 -0.686230 8 1 0 0.417298 -0.435008 -1.474035 9 6 0 -0.953114 -1.092446 0.085066 10 1 0 -1.505281 -1.817542 -0.530479 11 1 0 -0.881315 -1.566884 1.075995 12 6 0 -1.798208 0.149942 0.208131 13 1 0 -2.790867 -0.023990 0.626241 14 6 0 -1.469779 1.392205 -0.146703 15 1 0 -2.171437 2.212078 -0.024731 16 1 0 -0.496005 1.643192 -0.553028 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6277047 2.3653688 1.8376329 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 219.3903672939 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= 3.39D-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 -0.000571 -0.000175 -0.000438 Ang= -0.08 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) = -234.624165074 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 -0.000011806 0.000013105 0.000011273 2 1 0.000006875 0.000012370 -0.000005853 3 1 -0.000004777 -0.000013327 0.000000303 4 6 0.000009445 0.000025002 -0.000014740 5 1 -0.000003125 -0.000002717 0.000001692 6 6 -0.000027861 0.000019493 -0.000006087 7 1 0.000007742 -0.000001401 -0.000009550 8 1 0.000004424 -0.000007018 0.000004406 9 6 0.000004039 -0.000025858 0.000028097 10 1 0.000004829 0.000010555 -0.000000927 11 1 0.000003284 0.000002619 -0.000015882 12 6 -0.000006426 -0.000006932 0.000007275 13 1 -0.000000212 -0.000002714 -0.000000996 14 6 0.000009077 -0.000004148 0.000009810 15 1 -0.000001263 -0.000004223 -0.000007776 16 1 0.000005754 -0.000014805 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028097 RMS 0.000011011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075079 RMS 0.000016582 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 11 12 13 14 15 16 DE= -6.28D-07 DEPred=-4.43D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.64D-02 DXMaxT set to 7.46D-01 ITU= 0 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00178 0.00217 0.00472 0.01474 0.01622 Eigenvalues --- 0.02616 0.02762 0.02955 0.03227 0.03722 Eigenvalues --- 0.04188 0.04952 0.05229 0.09688 0.09946 Eigenvalues --- 0.13023 0.13481 0.15066 0.15734 0.15985 Eigenvalues --- 0.16019 0.16114 0.16166 0.20352 0.20677 Eigenvalues --- 0.22078 0.26245 0.28396 0.28946 0.33416 Eigenvalues --- 0.36518 0.37036 0.37162 0.37219 0.37231 Eigenvalues --- 0.37237 0.37250 0.37273 0.38160 0.39222 Eigenvalues --- 0.53962 0.55053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.46264320D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09002 -0.01692 -0.11581 0.03886 0.00385 Iteration 1 RMS(Cart)= 0.00159452 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05573 0.00000 -0.00003 0.00002 0.00000 2.05573 R2 2.05183 0.00000 -0.00002 0.00001 -0.00001 2.05182 R3 2.51882 0.00000 0.00002 -0.00002 0.00000 2.51881 R4 2.06248 0.00000 -0.00005 0.00002 -0.00004 2.06244 R5 2.84721 0.00001 0.00003 0.00010 0.00013 2.84734 R6 2.07838 0.00000 -0.00005 0.00002 -0.00003 2.07836 R7 2.07222 0.00000 -0.00003 0.00002 -0.00001 2.07222 R8 2.90838 0.00004 -0.00005 0.00007 0.00002 2.90840 R9 2.07831 0.00001 -0.00001 0.00003 0.00002 2.07833 R10 2.08058 -0.00001 -0.00008 -0.00001 -0.00009 2.08049 R11 2.84895 0.00003 0.00006 0.00004 0.00010 2.84905 R12 2.06183 0.00000 -0.00004 0.00002 -0.00002 2.06181 R13 2.51908 0.00000 0.00001 -0.00001 0.00000 2.51908 R14 2.05224 0.00000 -0.00003 0.00002 -0.00001 2.05223 R15 2.04957 -0.00001 -0.00003 0.00004 0.00001 2.04958 A1 2.03453 0.00000 0.00003 -0.00002 0.00002 2.03455 A2 2.12359 -0.00001 0.00000 -0.00002 -0.00002 2.12357 A3 2.12506 0.00001 -0.00004 0.00004 0.00000 2.12506 A4 2.07488 -0.00001 0.00001 -0.00006 -0.00005 2.07483 A5 2.19177 0.00001 -0.00007 0.00003 -0.00005 2.19172 A6 2.01611 0.00000 0.00007 0.00004 0.00011 2.01622 A7 1.88811 -0.00001 0.00005 0.00012 0.00017 1.88827 A8 1.92013 0.00000 0.00000 0.00007 0.00008 1.92021 A9 2.00187 0.00002 -0.00008 -0.00005 -0.00013 2.00174 A10 1.85345 0.00000 -0.00003 -0.00005 -0.00008 1.85337 A11 1.86857 -0.00001 -0.00001 0.00010 0.00009 1.86866 A12 1.92474 -0.00001 0.00007 -0.00018 -0.00011 1.92463 A13 1.89491 -0.00002 -0.00004 0.00001 -0.00002 1.89489 A14 1.90253 -0.00004 0.00008 -0.00012 -0.00004 1.90250 A15 2.04948 0.00008 -0.00007 0.00007 0.00000 2.04948 A16 1.82593 0.00001 0.00011 -0.00004 0.00007 1.82600 A17 1.88344 -0.00003 -0.00014 0.00006 -0.00008 1.88336 A18 1.89462 -0.00001 0.00008 0.00001 0.00008 1.89471 A19 1.99315 -0.00002 0.00005 -0.00005 0.00000 1.99315 A20 2.22450 0.00004 -0.00009 0.00013 0.00004 2.22454 A21 2.06544 -0.00002 0.00004 -0.00009 -0.00005 2.06539 A22 2.11117 0.00000 0.00001 0.00003 0.00004 2.11121 A23 2.13718 0.00001 -0.00003 0.00009 0.00005 2.13723 A24 2.03471 -0.00001 0.00002 -0.00011 -0.00009 2.03463 D1 3.14124 -0.00001 -0.00002 -0.00001 -0.00003 3.14121 D2 0.03262 -0.00001 -0.00010 -0.00038 -0.00048 0.03214 D3 0.00186 -0.00001 -0.00005 0.00003 -0.00001 0.00184 D4 -3.10676 -0.00001 -0.00013 -0.00033 -0.00046 -3.10722 D5 1.82720 -0.00001 -0.00062 -0.00180 -0.00242 1.82477 D6 -0.19038 0.00000 -0.00061 -0.00185 -0.00246 -0.19283 D7 -2.37202 -0.00001 -0.00065 -0.00162 -0.00227 -2.37429 D8 -1.28240 -0.00001 -0.00070 -0.00215 -0.00285 -1.28525 D9 2.98321 -0.00001 -0.00069 -0.00220 -0.00289 2.98032 D10 0.80157 -0.00001 -0.00072 -0.00197 -0.00270 0.79887 D11 -2.91389 0.00002 -0.00056 0.00117 0.00061 -2.91328 D12 -0.93450 0.00000 -0.00041 0.00107 0.00066 -0.93383 D13 1.22818 0.00002 -0.00029 0.00103 0.00074 1.22892 D14 -0.81905 0.00002 -0.00055 0.00136 0.00081 -0.81824 D15 1.16034 0.00000 -0.00041 0.00127 0.00086 1.16120 D16 -2.96016 0.00001 -0.00029 0.00122 0.00094 -2.95922 D17 1.19008 0.00001 -0.00056 0.00126 0.00070 1.19078 D18 -3.11372 -0.00001 -0.00041 0.00116 0.00075 -3.11297 D19 -0.95104 0.00000 -0.00029 0.00112 0.00083 -0.95021 D20 3.14074 0.00000 0.00145 -0.00064 0.00082 3.14156 D21 0.01486 0.00001 0.00142 -0.00019 0.00123 0.01609 D22 0.99377 0.00000 0.00167 -0.00075 0.00091 0.99468 D23 -2.13211 0.00001 0.00163 -0.00031 0.00133 -2.13079 D24 -0.97578 0.00001 0.00157 -0.00074 0.00083 -0.97495 D25 2.18152 0.00001 0.00154 -0.00030 0.00125 2.18277 D26 3.12405 -0.00001 -0.00001 -0.00043 -0.00044 3.12361 D27 -0.03487 0.00000 -0.00027 0.00016 -0.00011 -0.03498 D28 -0.00126 0.00000 -0.00004 0.00003 -0.00002 -0.00127 D29 3.12301 0.00001 -0.00031 0.00062 0.00032 3.12332 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006743 0.001800 NO RMS Displacement 0.001595 0.001200 NO Predicted change in Energy=-1.338874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.047146 4.344236 -0.876879 2 1 0 -4.759626 3.971199 -1.857482 3 1 0 -6.095678 4.590221 -0.739099 4 6 0 -4.156789 4.493676 0.103710 5 1 0 -4.495247 4.872078 1.069839 6 6 0 -2.679079 4.220021 -0.004762 7 1 0 -2.154818 5.184900 -0.066076 8 1 0 -2.462491 3.694247 -0.942374 9 6 0 -2.077854 3.454241 1.187219 10 1 0 -0.981447 3.513862 1.124720 11 1 0 -2.332332 3.983457 2.118484 12 6 0 -2.455151 2.002759 1.341677 13 1 0 -1.999814 1.511506 2.202929 14 6 0 -3.247773 1.282275 0.548175 15 1 0 -3.436128 0.232175 0.751144 16 1 0 -3.747484 1.706717 -0.315813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087845 0.000000 3 H 1.085777 1.849054 0.000000 4 C 1.332899 2.117231 2.116350 0.000000 5 H 2.091153 3.074197 2.431682 1.091397 0.000000 6 C 2.526610 2.796991 3.514177 1.506745 2.208713 7 H 3.119243 3.386330 4.041902 2.124737 2.620261 8 H 2.665936 2.488163 3.747550 2.145699 3.093280 9 C 3.724149 4.090153 4.598267 2.564447 2.804965 10 H 4.607150 4.835011 5.548669 3.476392 3.767566 11 H 4.058641 4.658348 4.764106 2.765553 2.562714 12 C 4.137988 4.406811 4.927273 3.260798 3.531130 13 H 5.176466 5.491228 5.908477 4.237051 4.336418 14 C 3.826764 3.911930 4.550839 3.367040 3.836015 15 H 4.706897 4.747302 5.318514 4.370231 4.769905 16 H 2.993396 2.920454 3.742696 2.847924 3.535348 6 7 8 9 10 6 C 0.000000 7 H 1.099819 0.000000 8 H 1.096570 1.756305 0.000000 9 C 1.539061 2.138189 2.177318 0.000000 10 H 2.157857 2.363719 2.549296 1.099804 0.000000 11 H 2.164340 2.499456 3.077245 1.100946 1.741545 12 C 2.603708 3.492563 2.842196 1.507651 2.121864 13 H 3.559684 4.320444 3.856340 2.193622 2.491794 14 C 3.042943 4.099065 2.942110 2.548435 3.232432 15 H 4.128853 5.180646 3.975162 3.523745 4.115154 16 H 2.748624 3.833629 2.448277 2.846157 3.604424 11 12 13 14 15 11 H 0.000000 12 C 2.131122 0.000000 13 H 2.495645 1.091061 0.000000 14 C 3.255808 1.333038 2.085223 0.000000 15 H 4.142475 2.108557 2.409847 1.085995 0.000000 16 H 3.621050 2.122507 3.071891 1.084591 1.846514 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 2.293985 0.730780 0.019207 2 1 0 2.332020 1.085752 -1.008390 3 1 0 2.991846 1.184950 0.716079 4 6 0 1.436098 -0.214946 0.401637 5 1 0 1.437303 -0.537287 1.444346 6 6 0 0.462536 -0.931127 -0.498109 7 1 0 0.850694 -1.942494 -0.688036 8 1 0 0.416850 -0.432924 -1.473902 9 6 0 -0.952607 -1.092568 0.084999 10 1 0 -1.504483 -1.817763 -0.530708 11 1 0 -0.880156 -1.567322 1.075677 12 6 0 -1.798551 0.149241 0.208703 13 1 0 -2.790665 -0.025375 0.627791 14 6 0 -1.471616 1.391647 -0.147009 15 1 0 -2.173910 2.210937 -0.024806 16 1 0 -0.498564 1.643368 -0.554616 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6306834 2.3632738 1.8369158 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 219.3746195725 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= 3.39D-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 -0.000076 -0.000002 -0.000146 Ang= -0.02 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) = -234.624165170 A.U. after 7 cycles NFock= 7 Conv=0.55D-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 -0.000002800 0.000004206 0.000008148 2 1 0.000001394 0.000000292 -0.000004182 3 1 -0.000004247 -0.000001048 -0.000003330 4 6 0.000025092 -0.000023124 -0.000027953 5 1 0.000005575 0.000010974 0.000010232 6 6 -0.000041386 0.000010008 0.000009112 7 1 0.000006719 0.000009599 0.000004011 8 1 -0.000003599 0.000006207 -0.000006950 9 6 0.000004352 -0.000045756 -0.000005262 10 1 0.000000646 0.000008631 0.000007087 11 1 0.000001802 0.000009254 0.000007627 12 6 0.000005249 0.000010929 -0.000007075 13 1 -0.000000445 -0.000001617 0.000008324 14 6 0.000012366 0.000004844 0.000001112 15 1 -0.000006457 -0.000003703 0.000000705 16 1 -0.000004262 0.000000302 -0.000001607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045756 RMS 0.000012440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027282 RMS 0.000006875 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 9 11 12 13 14 15 16 17 DE= -9.56D-08 DEPred=-1.34D-07 R= 7.14D-01 Trust test= 7.14D-01 RLast= 7.36D-03 DXMaxT set to 7.46D-01 ITU= 0 0 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00182 0.00224 0.00503 0.01489 0.01640 Eigenvalues --- 0.02619 0.02788 0.02971 0.03269 0.03704 Eigenvalues --- 0.04138 0.04813 0.05214 0.09692 0.09768 Eigenvalues --- 0.13015 0.13522 0.14958 0.15793 0.15947 Eigenvalues --- 0.15981 0.16092 0.16191 0.20180 0.20553 Eigenvalues --- 0.22159 0.25517 0.28215 0.29211 0.32156 Eigenvalues --- 0.36245 0.36992 0.37154 0.37211 0.37231 Eigenvalues --- 0.37238 0.37251 0.37279 0.37653 0.38466 Eigenvalues --- 0.53955 0.54995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.00752989D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.83448 0.26591 -0.14115 0.03076 0.01000 Iteration 1 RMS(Cart)= 0.00031746 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05573 0.00000 0.00001 0.00000 0.00001 2.05574 R2 2.05182 0.00000 0.00000 0.00000 0.00001 2.05183 R3 2.51881 0.00000 -0.00001 0.00002 0.00000 2.51882 R4 2.06244 0.00001 0.00004 0.00000 0.00004 2.06248 R5 2.84734 -0.00003 -0.00013 0.00002 -0.00011 2.84722 R6 2.07836 0.00001 0.00005 -0.00001 0.00004 2.07840 R7 2.07222 0.00000 0.00001 0.00001 0.00001 2.07223 R8 2.90840 0.00002 0.00005 0.00004 0.00009 2.90849 R9 2.07833 0.00000 0.00001 -0.00001 0.00001 2.07834 R10 2.08049 0.00001 0.00001 0.00002 0.00003 2.08052 R11 2.84905 -0.00001 -0.00005 -0.00002 -0.00007 2.84898 R12 2.06181 0.00001 0.00002 0.00000 0.00002 2.06183 R13 2.51908 0.00000 -0.00001 0.00000 -0.00001 2.51907 R14 2.05223 0.00000 0.00001 0.00000 0.00001 2.05225 R15 2.04958 0.00000 0.00000 0.00001 0.00001 2.04959 A1 2.03455 0.00000 -0.00002 0.00000 -0.00003 2.03452 A2 2.12357 0.00000 -0.00001 0.00000 -0.00002 2.12356 A3 2.12506 0.00001 0.00004 0.00001 0.00004 2.12510 A4 2.07483 0.00000 0.00002 0.00000 0.00002 2.07485 A5 2.19172 0.00001 0.00009 0.00000 0.00009 2.19181 A6 2.01622 -0.00001 -0.00011 0.00000 -0.00011 2.01611 A7 1.88827 0.00000 -0.00004 0.00002 -0.00002 1.88826 A8 1.92021 -0.00001 -0.00003 0.00001 -0.00001 1.92019 A9 2.00174 0.00001 0.00007 0.00000 0.00007 2.00181 A10 1.85337 0.00000 0.00000 -0.00003 -0.00003 1.85334 A11 1.86866 -0.00001 -0.00009 -0.00001 -0.00010 1.86856 A12 1.92463 0.00000 0.00008 0.00000 0.00008 1.92471 A13 1.89489 0.00000 -0.00004 0.00002 -0.00002 1.89487 A14 1.90250 -0.00001 -0.00010 0.00001 -0.00009 1.90240 A15 2.04948 0.00001 0.00014 -0.00002 0.00011 2.04959 A16 1.82600 0.00000 -0.00007 -0.00004 -0.00011 1.82589 A17 1.88336 0.00000 0.00007 0.00003 0.00010 1.88345 A18 1.89471 0.00000 -0.00002 0.00001 -0.00001 1.89470 A19 1.99315 0.00000 -0.00001 0.00000 -0.00001 1.99314 A20 2.22454 0.00000 -0.00001 0.00000 -0.00001 2.22453 A21 2.06539 0.00000 0.00002 0.00000 0.00002 2.06541 A22 2.11121 0.00000 0.00001 0.00002 0.00003 2.11124 A23 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A24 2.03463 0.00000 -0.00001 -0.00002 -0.00003 2.03460 D1 3.14121 0.00000 -0.00001 -0.00016 -0.00017 3.14104 D2 0.03214 0.00000 0.00004 0.00000 0.00004 0.03219 D3 0.00184 0.00000 -0.00004 -0.00012 -0.00016 0.00168 D4 -3.10722 0.00000 0.00001 0.00004 0.00005 -3.10717 D5 1.82477 0.00000 0.00065 0.00003 0.00068 1.82546 D6 -0.19283 0.00000 0.00068 0.00005 0.00073 -0.19210 D7 -2.37429 0.00000 0.00055 0.00003 0.00058 -2.37370 D8 -1.28525 0.00000 0.00070 0.00019 0.00088 -1.28437 D9 2.98032 0.00001 0.00073 0.00020 0.00093 2.98126 D10 0.79887 0.00000 0.00060 0.00019 0.00078 0.79965 D11 -2.91328 0.00000 -0.00010 0.00012 0.00003 -2.91325 D12 -0.93383 0.00000 -0.00025 0.00009 -0.00016 -0.93400 D13 1.22892 0.00000 -0.00025 0.00008 -0.00017 1.22875 D14 -0.81824 0.00001 -0.00016 0.00014 -0.00002 -0.81826 D15 1.16120 0.00000 -0.00032 0.00010 -0.00021 1.16099 D16 -2.95922 0.00000 -0.00032 0.00010 -0.00022 -2.95944 D17 1.19078 0.00000 -0.00018 0.00010 -0.00007 1.19071 D18 -3.11297 0.00000 -0.00033 0.00007 -0.00026 -3.11323 D19 -0.95021 0.00000 -0.00033 0.00006 -0.00027 -0.95048 D20 3.14156 0.00000 0.00033 0.00008 0.00040 -3.14122 D21 0.01609 0.00000 0.00017 0.00009 0.00025 0.01634 D22 0.99468 0.00000 0.00023 0.00004 0.00027 0.99495 D23 -2.13079 0.00000 0.00007 0.00005 0.00012 -2.13067 D24 -0.97495 0.00000 0.00028 0.00007 0.00035 -0.97459 D25 2.18277 0.00000 0.00012 0.00008 0.00020 2.18297 D26 3.12361 0.00001 0.00016 0.00004 0.00020 3.12381 D27 -0.03498 0.00000 0.00005 -0.00002 0.00003 -0.03494 D28 -0.00127 0.00000 -0.00001 0.00005 0.00004 -0.00123 D29 3.12332 0.00000 -0.00012 -0.00001 -0.00012 3.12320 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001325 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-1.656061D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3329 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0914 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5067 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0998 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0966 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5391 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0998 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1009 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5077 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0911 -DE/DX = 0.0 ! ! R13 R(12,14) 1.333 -DE/DX = 0.0 ! ! R14 R(14,15) 1.086 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0846 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.5712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6718 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7569 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.879 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.5764 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5207 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.1901 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.0198 -DE/DX = 0.0 ! ! A9 A(4,6,9) 114.6912 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.1901 -DE/DX = 0.0 ! ! A11 A(7,6,9) 107.0665 -DE/DX = 0.0 ! ! A12 A(8,6,9) 110.2729 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.5694 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0049 -DE/DX = 0.0 ! ! A15 A(6,9,12) 117.4265 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.622 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.9083 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.5589 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.1991 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.4568 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.338 -DE/DX = 0.0 ! ! A22 A(12,14,15) 120.9636 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.4543 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.5754 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9778 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.8417 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1056 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -178.0305 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 104.5519 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -11.0486 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -136.0366 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -73.6395 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 170.76 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 45.772 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -166.9184 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -53.5048 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 70.4121 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -46.8815 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 66.5321 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -169.551 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 68.2266 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -178.3598 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -54.4429 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -180.0018 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.9219 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.9911 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.0852 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8602 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.0635 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 178.9699 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -2.0039 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.0728 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 178.9533 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.047146 4.344236 -0.876879 2 1 0 -4.759626 3.971199 -1.857482 3 1 0 -6.095678 4.590221 -0.739099 4 6 0 -4.156789 4.493676 0.103710 5 1 0 -4.495247 4.872078 1.069839 6 6 0 -2.679079 4.220021 -0.004762 7 1 0 -2.154818 5.184900 -0.066076 8 1 0 -2.462491 3.694247 -0.942374 9 6 0 -2.077854 3.454241 1.187219 10 1 0 -0.981447 3.513862 1.124720 11 1 0 -2.332332 3.983457 2.118484 12 6 0 -2.455151 2.002759 1.341677 13 1 0 -1.999814 1.511506 2.202929 14 6 0 -3.247773 1.282275 0.548175 15 1 0 -3.436128 0.232175 0.751144 16 1 0 -3.747484 1.706717 -0.315813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087845 0.000000 3 H 1.085777 1.849054 0.000000 4 C 1.332899 2.117231 2.116350 0.000000 5 H 2.091153 3.074197 2.431682 1.091397 0.000000 6 C 2.526610 2.796991 3.514177 1.506745 2.208713 7 H 3.119243 3.386330 4.041902 2.124737 2.620261 8 H 2.665936 2.488163 3.747550 2.145699 3.093280 9 C 3.724149 4.090153 4.598267 2.564447 2.804965 10 H 4.607150 4.835011 5.548669 3.476392 3.767566 11 H 4.058641 4.658348 4.764106 2.765553 2.562714 12 C 4.137988 4.406811 4.927273 3.260798 3.531130 13 H 5.176466 5.491228 5.908477 4.237051 4.336418 14 C 3.826764 3.911930 4.550839 3.367040 3.836015 15 H 4.706897 4.747302 5.318514 4.370231 4.769905 16 H 2.993396 2.920454 3.742696 2.847924 3.535348 6 7 8 9 10 6 C 0.000000 7 H 1.099819 0.000000 8 H 1.096570 1.756305 0.000000 9 C 1.539061 2.138189 2.177318 0.000000 10 H 2.157857 2.363719 2.549296 1.099804 0.000000 11 H 2.164340 2.499456 3.077245 1.100946 1.741545 12 C 2.603708 3.492563 2.842196 1.507651 2.121864 13 H 3.559684 4.320444 3.856340 2.193622 2.491794 14 C 3.042943 4.099065 2.942110 2.548435 3.232432 15 H 4.128853 5.180646 3.975162 3.523745 4.115154 16 H 2.748624 3.833629 2.448277 2.846157 3.604424 11 12 13 14 15 11 H 0.000000 12 C 2.131122 0.000000 13 H 2.495645 1.091061 0.000000 14 C 3.255808 1.333038 2.085223 0.000000 15 H 4.142475 2.108557 2.409847 1.085995 0.000000 16 H 3.621050 2.122507 3.071891 1.084591 1.846514 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 2.293985 0.730780 0.019207 2 1 0 2.332020 1.085752 -1.008390 3 1 0 2.991846 1.184950 0.716079 4 6 0 1.436098 -0.214946 0.401637 5 1 0 1.437303 -0.537287 1.444346 6 6 0 0.462536 -0.931127 -0.498109 7 1 0 0.850694 -1.942494 -0.688036 8 1 0 0.416850 -0.432924 -1.473902 9 6 0 -0.952607 -1.092568 0.084999 10 1 0 -1.504483 -1.817763 -0.530708 11 1 0 -0.880156 -1.567322 1.075677 12 6 0 -1.798551 0.149241 0.208703 13 1 0 -2.790665 -0.025375 0.627791 14 6 0 -1.471616 1.391647 -0.147009 15 1 0 -2.173910 2.210937 -0.024806 16 1 0 -0.498564 1.643368 -0.554616 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6306834 2.3632738 1.8369158 ********************************************************************** 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 -- -10.18960 -10.18743 -10.18672 -10.18438 -10.17408 Alpha occ. eigenvalues -- -10.16984 -0.80901 -0.76226 -0.70964 -0.63790 Alpha occ. eigenvalues -- -0.55660 -0.53189 -0.47361 -0.45193 -0.44355 Alpha occ. eigenvalues -- -0.40299 -0.39379 -0.38444 -0.34127 -0.33859 Alpha occ. eigenvalues -- -0.33188 -0.25399 -0.24395 Alpha virt. eigenvalues -- 0.02128 0.03080 0.10084 0.11677 0.12992 Alpha virt. eigenvalues -- 0.14643 0.16640 0.17101 0.17882 0.18779 Alpha virt. eigenvalues -- 0.19999 0.20957 0.22944 0.29712 0.30708 Alpha virt. eigenvalues -- 0.36970 0.37623 0.49017 0.50393 0.51391 Alpha virt. eigenvalues -- 0.54621 0.56688 0.58299 0.60514 0.62788 Alpha virt. eigenvalues -- 0.65401 0.65826 0.67332 0.69026 0.69330 Alpha virt. eigenvalues -- 0.75010 0.77100 0.81313 0.83146 0.84749 Alpha virt. eigenvalues -- 0.84907 0.86080 0.87479 0.89670 0.92192 Alpha virt. eigenvalues -- 0.92723 0.93611 0.95522 1.00795 1.08104 Alpha virt. eigenvalues -- 1.12638 1.14210 1.21046 1.25020 1.29074 Alpha virt. eigenvalues -- 1.36218 1.39801 1.40942 1.46883 1.48985 Alpha virt. eigenvalues -- 1.52527 1.64406 1.67854 1.76412 1.78998 Alpha virt. eigenvalues -- 1.82789 1.84565 1.88541 1.90115 1.91428 Alpha virt. eigenvalues -- 1.94566 1.99318 2.01091 2.02593 2.06301 Alpha virt. eigenvalues -- 2.12794 2.13131 2.15906 2.17455 2.19131 Alpha virt. eigenvalues -- 2.20874 2.23933 2.29139 2.34270 2.37138 Alpha virt. eigenvalues -- 2.41830 2.44436 2.45041 2.47419 2.49424 Alpha virt. eigenvalues -- 2.53876 2.54367 2.58533 2.62248 2.64422 Alpha virt. eigenvalues -- 2.65492 2.71357 2.73096 2.74640 2.77530 Alpha virt. eigenvalues -- 2.82808 2.86104 2.89110 2.89940 3.01990 Alpha virt. eigenvalues -- 3.04539 3.23242 3.27753 3.30797 3.31309 Alpha virt. eigenvalues -- 3.41882 3.43910 3.46567 3.53056 3.66574 Alpha virt. eigenvalues -- 3.68534 4.17671 4.22979 4.39207 4.43901 Alpha virt. eigenvalues -- 4.58347 4.69659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.909510 0.381345 0.372937 0.674308 -0.044305 -0.040836 2 H 0.381345 0.610369 -0.046014 -0.036303 0.006313 -0.012900 3 H 0.372937 -0.046014 0.603844 -0.021613 -0.009326 0.005037 4 C 0.674308 -0.036303 -0.021613 4.736009 0.378369 0.392394 5 H -0.044305 0.006313 -0.009326 0.378369 0.640307 -0.057833 6 C -0.040836 -0.012900 0.005037 0.392394 -0.057833 4.938902 7 H -0.001316 0.000256 -0.000223 -0.036515 -0.000593 0.373046 8 H -0.007393 0.006287 0.000055 -0.040753 0.005513 0.378582 9 C 0.001716 0.000234 -0.000152 -0.040127 -0.003549 0.355281 10 H -0.000149 -0.000004 0.000003 0.004444 -0.000012 -0.030417 11 H 0.000164 0.000013 0.000002 -0.007893 0.004962 -0.038186 12 C 0.000524 -0.000016 -0.000020 0.000015 -0.000315 -0.042614 13 H -0.000005 0.000000 0.000000 -0.000063 -0.000011 0.004524 14 C -0.002707 -0.000158 0.000053 -0.001630 -0.000056 -0.006114 15 H 0.000035 0.000000 0.000000 0.000094 -0.000001 -0.000111 16 H 0.004128 0.000651 -0.000097 0.004128 0.000018 0.003543 7 8 9 10 11 12 1 C -0.001316 -0.007393 0.001716 -0.000149 0.000164 0.000524 2 H 0.000256 0.006287 0.000234 -0.000004 0.000013 -0.000016 3 H -0.000223 0.000055 -0.000152 0.000003 0.000002 -0.000020 4 C -0.036515 -0.040753 -0.040127 0.004444 -0.007893 0.000015 5 H -0.000593 0.005513 -0.003549 -0.000012 0.004962 -0.000315 6 C 0.373046 0.378582 0.355281 -0.030417 -0.038186 -0.042614 7 H 0.630099 -0.034784 -0.035476 -0.005471 -0.002434 0.005093 8 H -0.034784 0.625689 -0.036129 -0.003057 0.005908 -0.005859 9 C -0.035476 -0.036129 4.956493 0.369997 0.371476 0.383222 10 H -0.005471 -0.003057 0.369997 0.637641 -0.039852 -0.037568 11 H -0.002434 0.005908 0.371476 -0.039852 0.639408 -0.036705 12 C 0.005093 -0.005859 0.383222 -0.037568 -0.036705 4.751801 13 H -0.000163 0.000046 -0.051629 -0.001660 -0.001893 0.376874 14 C 0.000110 0.003437 -0.048121 0.000475 0.001189 0.689803 15 H -0.000001 -0.000056 0.005903 -0.000160 -0.000166 -0.024816 16 H 0.000089 0.000461 -0.015377 0.000186 0.000152 -0.030718 13 14 15 16 1 C -0.000005 -0.002707 0.000035 0.004128 2 H 0.000000 -0.000158 0.000000 0.000651 3 H 0.000000 0.000053 0.000000 -0.000097 4 C -0.000063 -0.001630 0.000094 0.004128 5 H -0.000011 -0.000056 -0.000001 0.000018 6 C 0.004524 -0.006114 -0.000111 0.003543 7 H -0.000163 0.000110 -0.000001 0.000089 8 H 0.000046 0.003437 -0.000056 0.000461 9 C -0.051629 -0.048121 0.005903 -0.015377 10 H -0.001660 0.000475 -0.000160 0.000186 11 H -0.001893 0.001189 -0.000166 0.000152 12 C 0.376874 0.689803 -0.024816 -0.030718 13 H 0.646590 -0.047009 -0.010666 0.006106 14 C -0.047009 4.894963 0.373758 0.379400 15 H -0.010666 0.373758 0.610571 -0.045128 16 H 0.006106 0.379400 -0.045128 0.592945 Mulliken charges: 1 1 C -0.247954 2 H 0.089927 3 H 0.095514 4 C -0.004864 5 H 0.080518 6 C -0.222297 7 H 0.108283 8 H 0.102053 9 C -0.213761 10 H 0.105604 11 H 0.103853 12 C -0.028701 13 H 0.078960 14 C -0.237392 15 H 0.090744 16 H 0.099513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062512 4 C 0.075654 6 C -0.011961 9 C -0.004304 12 C 0.050259 14 C -0.047135 Electronic spatial extent (au): = 710.3399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1204 Y= -0.6124 Z= 0.0300 Tot= 0.6248 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2439 YY= -37.0524 ZZ= -38.0835 XY= 1.2341 XZ= -0.4547 YZ= -0.7717 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4506 YY= 0.7409 ZZ= -0.2902 XY= 1.2341 XZ= -0.4547 YZ= -0.7717 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4767 YYY= -0.6730 ZZZ= 0.4624 XYY= -1.3855 XXY= 3.7838 XXZ= 4.1660 XZZ= 3.5129 YZZ= -1.5498 YYZ= -1.1742 XYZ= -0.5432 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -613.3549 YYYY= -266.8605 ZZZZ= -90.8385 XXXY= 11.8457 XXXZ= -1.9479 YYYX= -5.3316 YYYZ= 0.0551 ZZZX= 0.2727 ZZZY= -2.2804 XXYY= -139.9584 XXZZ= -117.0114 YYZZ= -61.1314 XXYZ= 2.3381 YYXZ= -0.0121 ZZXY= 4.1469 N-N= 2.193746195725D+02 E-N=-9.808271279436D+02 KE= 2.322439187701D+02 1\1\GINC-CX1-1-11-3\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,-5.0471455926,4.3442361186,-0.8768788482\ H,-4.7596262505,3.9711989563,-1.8574818751\H,-6.0956775391,4.590220544 6,-0.7390988195\C,-4.1567891171,4.4936762248,0.1037097027\H,-4.4952469 641,4.8720778893,1.0698389793\C,-2.679079174,4.2200207358,-0.004762069 5\H,-2.1548181518,5.1849000069,-0.0660763897\H,-2.4624909854,3.6942467 449,-0.9423739389\C,-2.0778540409,3.4542412473,1.1872191175\H,-0.98144 673,3.5138618425,1.1247202374\H,-2.3323321725,3.983457404,2.1184837174 \C,-2.4551512216,2.0027586001,1.34167719\H,-1.9998144618,1.5115056084, 2.2029286543\C,-3.2477727057,1.2822753661,0.5481747564\H,-3.4361281161 ,0.2321749967,0.7511439504\H,-3.747484087,1.7067173439,-0.3158127745\\ Version=ES64L-G09RevD.01\State=1-A\HF=-234.6241652\RMSD=5.530e-09\RMSF =1.244e-05\Dipole=0.1744181,0.1426263,0.0982969\Quadrupole=0.1403008,- 0.7219835,0.5816827,0.3560444,0.8237108,0.5211007\PG=C01 [X(C6H10)]\\@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 26 minutes 2.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Oct 19 17:17:59 2015.