Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81321/Gau-4663.inp" -scrdir="/home/scan-user-1/run/81321/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4664. 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 24-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5486284.cx1b/rwf ---------------------------------------------------------------- # opt=(ts,modredundant,noeigen) b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- chair higher level optimisation ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.73324 -1.32104 0.45251 H -0.06315 -1.08623 1.25828 H -0.82309 -2.35116 0.16871 C -1.45372 -0.32625 -0.19506 H -2.10946 -0.6206 -0.99521 C -1.38297 1.02362 0.12247 H -1.96058 1.75402 -0.40916 H -0.74534 1.37565 0.91172 C 1.22261 -1.01074 -0.40677 H 0.40268 -1.12715 -1.09056 H 1.7943 -1.88566 -0.16713 C 1.52761 0.22671 0.14436 H 2.35988 0.28309 0.82336 C 0.82842 1.39604 -0.12344 H 1.10396 2.32833 0.32896 H -0.01151 1.39973 -0.79341 Add virtual bond connecting atoms H16 and C6 Dist= 3.20D+00. The following ModRedundant input section has been read: B 6 14 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 estimate D2E/DX2 ! ! R2 R(1,3) 1.0723 estimate D2E/DX2 ! ! R3 R(1,4) 1.3885 estimate D2E/DX2 ! ! R4 R(1,9) 2.1587 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.0756 estimate D2E/DX2 ! ! R6 R(4,6) 1.3885 estimate D2E/DX2 ! ! R7 R(6,7) 1.0723 estimate D2E/DX2 ! ! R8 R(6,8) 1.074 estimate D2E/DX2 ! ! R9 R(6,14) 2.256 calc D2E/DXDY, step= 0.0026 ! ! R10 R(6,16) 1.6915 estimate D2E/DX2 ! ! R11 R(9,10) 1.074 estimate D2E/DX2 ! ! R12 R(9,11) 1.0723 estimate D2E/DX2 ! ! R13 R(9,12) 1.3885 estimate D2E/DX2 ! ! R14 R(12,13) 1.0756 estimate D2E/DX2 ! ! R15 R(12,14) 1.3885 estimate D2E/DX2 ! ! R16 R(14,15) 1.0723 estimate D2E/DX2 ! ! R17 R(14,16) 1.0744 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.4454 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1318 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.4228 estimate D2E/DX2 ! ! A4 A(1,4,5) 117.8544 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.2913 estimate D2E/DX2 ! ! A6 A(5,4,6) 117.8544 estimate D2E/DX2 ! ! A7 A(4,6,7) 121.4255 estimate D2E/DX2 ! ! A8 A(4,6,8) 121.1291 estimate D2E/DX2 ! ! A9 A(4,6,16) 97.6812 estimate D2E/DX2 ! ! A10 A(7,6,8) 117.4454 estimate D2E/DX2 ! ! A11 A(7,6,16) 90.9653 estimate D2E/DX2 ! ! A12 A(8,6,16) 81.0054 estimate D2E/DX2 ! ! A13 A(10,9,11) 117.4454 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.1318 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.4228 estimate D2E/DX2 ! ! A16 A(9,12,13) 117.8559 estimate D2E/DX2 ! ! A17 A(9,12,14) 124.2882 estimate D2E/DX2 ! ! A18 A(13,12,14) 117.8559 estimate D2E/DX2 ! ! A19 A(12,14,15) 121.4292 estimate D2E/DX2 ! ! A20 A(12,14,16) 121.119 estimate D2E/DX2 ! ! A21 A(15,14,16) 117.4518 estimate D2E/DX2 ! ! A22 A(6,16,14) 107.1844 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9882 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0007 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.011 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9765 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 179.9715 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.001 estimate D2E/DX2 ! ! D7 D(1,4,6,16) 84.0982 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -0.016 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -179.9866 estimate D2E/DX2 ! ! D10 D(5,4,6,16) -95.8893 estimate D2E/DX2 ! ! D11 D(4,6,16,14) -98.4795 estimate D2E/DX2 ! ! D12 D(7,6,16,14) 139.6192 estimate D2E/DX2 ! ! D13 D(8,6,16,14) 21.971 estimate D2E/DX2 ! ! D14 D(10,9,12,13) 179.9879 estimate D2E/DX2 ! ! D15 D(10,9,12,14) 0.001 estimate D2E/DX2 ! ! D16 D(11,9,12,13) 0.0107 estimate D2E/DX2 ! ! D17 D(11,9,12,14) -179.9762 estimate D2E/DX2 ! ! D18 D(9,12,14,15) 179.9694 estimate D2E/DX2 ! ! D19 D(9,12,14,16) -0.0031 estimate D2E/DX2 ! ! D20 D(13,12,14,15) -0.0174 estimate D2E/DX2 ! ! D21 D(13,12,14,16) -179.99 estimate D2E/DX2 ! ! D22 D(12,14,16,6) 87.4702 estimate D2E/DX2 ! ! D23 D(15,14,16,6) -92.5034 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 72 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733235 -1.321041 0.452512 2 1 0 -0.063154 -1.086231 1.258282 3 1 0 -0.823089 -2.351156 0.168714 4 6 0 -1.453718 -0.326254 -0.195056 5 1 0 -2.109462 -0.620597 -0.995211 6 6 0 -1.382965 1.023616 0.122466 7 1 0 -1.960579 1.754016 -0.409162 8 1 0 -0.745344 1.375646 0.911722 9 6 0 1.222609 -1.010739 -0.406769 10 1 0 0.402680 -1.127147 -1.090564 11 1 0 1.794303 -1.885662 -0.167127 12 6 0 1.527610 0.226705 0.144361 13 1 0 2.359878 0.283092 0.823357 14 6 0 0.828419 1.396044 -0.123441 15 1 0 1.103963 2.328331 0.328960 16 1 0 -0.011511 1.399727 -0.793408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073969 0.000000 3 H 1.072265 1.834310 0.000000 4 C 1.388539 2.150215 2.151801 0.000000 5 H 2.116725 3.079354 2.450370 1.075586 0.000000 6 C 2.455300 2.735586 3.421211 1.388515 2.116704 7 H 3.421232 3.800999 4.298867 2.151807 2.450389 8 H 2.735533 2.578047 3.800942 2.150166 3.079318 9 C 2.158698 2.105061 2.512524 2.770572 3.406049 10 H 1.925872 2.394943 2.141609 2.211239 2.564477 11 H 2.662930 2.474071 2.679592 3.603078 4.186346 12 C 2.757153 2.344174 3.488803 3.051112 3.904464 13 H 3.504014 2.816965 4.183192 3.993993 4.909057 14 C 3.186383 2.977541 4.105404 2.859998 3.668510 15 H 4.087600 3.726263 5.063280 3.723325 4.558037 16 H 3.078276 3.223676 3.956445 2.327444 2.919560 6 7 8 9 10 6 C 0.000000 7 H 1.072264 0.000000 8 H 1.073970 1.834310 0.000000 9 C 3.347791 4.216226 3.362453 0.000000 10 H 3.047253 3.788192 3.404568 1.073969 0.000000 11 H 4.317730 5.234976 4.271985 1.072265 1.834311 12 C 3.017780 3.847925 2.659930 1.388538 2.150215 13 H 3.879239 4.727480 3.293006 2.116740 3.079365 14 C 2.255968 2.826356 1.883802 2.455253 2.735521 15 H 2.815978 3.204072 2.160360 3.421222 3.800944 16 H 1.691500 2.017928 1.856491 2.735487 2.577780 11 12 13 14 15 11 H 0.000000 12 C 2.151800 0.000000 13 H 2.450393 1.075586 0.000000 14 C 3.421174 1.388503 2.116709 0.000000 15 H 4.298885 2.151833 2.450460 1.072264 0.000000 16 H 3.800917 2.150415 3.079657 1.074408 1.834747 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733235 -1.321041 0.452512 2 1 0 -0.063154 -1.086231 1.258282 3 1 0 -0.823089 -2.351156 0.168714 4 6 0 -1.453718 -0.326254 -0.195056 5 1 0 -2.109462 -0.620598 -0.995211 6 6 0 -1.382965 1.023616 0.122466 7 1 0 -1.960580 1.754015 -0.409162 8 1 0 -0.745344 1.375646 0.911722 9 6 0 1.222609 -1.010739 -0.406769 10 1 0 0.402680 -1.127147 -1.090564 11 1 0 1.794303 -1.885662 -0.167127 12 6 0 1.527610 0.226705 0.144361 13 1 0 2.359878 0.283092 0.823357 14 6 0 0.828419 1.396044 -0.123441 15 1 0 1.103962 2.328331 0.328960 16 1 0 -0.011511 1.399727 -0.793408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7149168 3.5925389 2.2511129 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7162939282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.92D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.468295238 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0079 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18706 -10.18414 -10.17858 -10.17791 -10.17727 Alpha occ. eigenvalues -- -10.17355 -0.81534 -0.76106 -0.71358 -0.63749 Alpha occ. eigenvalues -- -0.57939 -0.53641 -0.48659 -0.46781 -0.43663 Alpha occ. eigenvalues -- -0.43013 -0.39245 -0.37641 -0.37194 -0.36626 Alpha occ. eigenvalues -- -0.30050 -0.23232 -0.18423 Alpha virt. eigenvalues -- -0.02797 0.02297 0.10227 0.11065 0.12415 Alpha virt. eigenvalues -- 0.14295 0.15227 0.17474 0.18538 0.18733 Alpha virt. eigenvalues -- 0.20512 0.22079 0.22902 0.29791 0.31943 Alpha virt. eigenvalues -- 0.36525 0.39244 0.48529 0.50979 0.51249 Alpha virt. eigenvalues -- 0.53166 0.57377 0.58548 0.60915 0.63452 Alpha virt. eigenvalues -- 0.63948 0.65485 0.71388 0.74528 0.75780 Alpha virt. eigenvalues -- 0.77213 0.80313 0.83122 0.86662 0.87925 Alpha virt. eigenvalues -- 0.89123 0.89883 0.90645 0.93983 0.95539 Alpha virt. eigenvalues -- 0.96080 0.97740 1.02176 1.07094 1.13675 Alpha virt. eigenvalues -- 1.17282 1.19369 1.20322 1.22084 1.34430 Alpha virt. eigenvalues -- 1.38201 1.46043 1.49429 1.52996 1.54854 Alpha virt. eigenvalues -- 1.70003 1.72876 1.83283 1.85956 1.93662 Alpha virt. eigenvalues -- 1.95245 1.98226 2.01401 2.03634 2.07414 Alpha virt. eigenvalues -- 2.14458 2.15315 2.20914 2.22600 2.25869 Alpha virt. eigenvalues -- 2.30064 2.36250 2.40238 2.46329 2.48368 Alpha virt. eigenvalues -- 2.56208 2.60214 2.79230 2.80282 2.92575 Alpha virt. eigenvalues -- 2.94108 4.15286 4.18980 4.25688 4.31080 Alpha virt. eigenvalues -- 4.42879 4.46946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212965 0.377878 0.367007 0.539648 -0.056014 -0.045551 2 H 0.377878 0.530310 -0.036645 -0.034527 0.005356 -0.008196 3 H 0.367007 -0.036645 0.555358 -0.030911 -0.006535 0.005204 4 C 0.539648 -0.034527 -0.030911 4.759925 0.379658 0.578498 5 H -0.056014 0.005356 -0.006535 0.379658 0.604692 -0.052655 6 C -0.045551 -0.008196 0.005204 0.578498 -0.052655 5.271318 7 H 0.004805 0.000037 -0.000173 -0.029982 -0.006319 0.361463 8 H -0.006469 0.004853 -0.000004 -0.031709 0.005250 0.374773 9 C 0.066686 -0.019368 -0.006462 -0.032078 -0.000423 -0.012830 10 H -0.029054 -0.000044 -0.004539 -0.014143 0.001939 -0.000766 11 H -0.000740 -0.001297 -0.000418 0.001623 -0.000050 0.000354 12 C -0.025387 -0.005974 0.001303 -0.012293 -0.000030 -0.018506 13 H -0.000252 0.001159 -0.000096 -0.000414 0.000001 -0.000099 14 C -0.019966 -0.000269 0.000670 -0.030210 0.000062 -0.010921 15 H 0.000244 -0.000142 0.000003 0.001735 -0.000032 -0.002977 16 H -0.000435 0.000315 -0.000182 -0.013761 -0.000483 -0.015108 7 8 9 10 11 12 1 C 0.004805 -0.006469 0.066686 -0.029054 -0.000740 -0.025387 2 H 0.000037 0.004853 -0.019368 -0.000044 -0.001297 -0.005974 3 H -0.000173 -0.000004 -0.006462 -0.004539 -0.000418 0.001303 4 C -0.029982 -0.031709 -0.032078 -0.014143 0.001623 -0.012293 5 H -0.006319 0.005250 -0.000423 0.001939 -0.000050 -0.000030 6 C 0.361463 0.374773 -0.012830 -0.000766 0.000354 -0.018506 7 H 0.549391 -0.036961 0.000053 -0.000081 0.000002 0.001285 8 H -0.036961 0.527789 0.000047 0.000261 -0.000054 -0.004622 9 C 0.000053 0.000047 5.193670 0.383287 0.363967 0.535045 10 H -0.000081 0.000261 0.383287 0.548321 -0.039779 -0.034326 11 H 0.000002 -0.000054 0.363967 -0.039779 0.562276 -0.029349 12 C 0.001285 -0.004622 0.535045 -0.034326 -0.029349 4.715687 13 H -0.000014 -0.000516 -0.056214 0.005517 -0.007034 0.378639 14 C -0.006035 -0.005231 -0.042730 -0.010168 0.005061 0.587772 15 H 0.000009 0.002852 0.004950 0.000033 -0.000167 -0.028060 16 H 0.002792 -0.036880 -0.006958 0.004750 -0.000028 -0.030504 13 14 15 16 1 C -0.000252 -0.019966 0.000244 -0.000435 2 H 0.001159 -0.000269 -0.000142 0.000315 3 H -0.000096 0.000670 0.000003 -0.000182 4 C -0.000414 -0.030210 0.001735 -0.013761 5 H 0.000001 0.000062 -0.000032 -0.000483 6 C -0.000099 -0.010921 -0.002977 -0.015108 7 H -0.000014 -0.006035 0.000009 0.002792 8 H -0.000516 -0.005231 0.002852 -0.036880 9 C -0.056214 -0.042730 0.004950 -0.006958 10 H 0.005517 -0.010168 0.000033 0.004750 11 H -0.007034 0.005061 -0.000167 -0.000028 12 C 0.378639 0.587772 -0.028060 -0.030504 13 H 0.611646 -0.053458 -0.007159 0.005516 14 C -0.053458 5.264598 0.358550 0.372425 15 H -0.007159 0.358550 0.565728 -0.040451 16 H 0.005516 0.372425 -0.040451 0.544093 Mulliken charges: 1 1 C -0.385362 2 H 0.186555 3 H 0.156419 4 C -0.031056 5 H 0.125584 6 C -0.424003 7 H 0.159727 8 H 0.206621 9 C -0.370641 10 H 0.188791 11 H 0.145632 12 C -0.030679 13 H 0.122779 14 C -0.410151 15 H 0.144886 16 H 0.214898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042389 4 C 0.094528 6 C -0.057655 9 C -0.036218 12 C 0.092100 14 C -0.050367 Electronic spatial extent (au): = 596.2377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1340 Y= -0.0911 Z= 0.0879 Tot= 0.1843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0100 YY= -35.2059 ZZ= -39.7152 XY= -1.3749 XZ= 4.5809 YZ= 1.0235 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6996 YY= 3.1044 ZZ= -1.4049 XY= -1.3749 XZ= 4.5809 YZ= 1.0235 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8594 YYY= -0.7505 ZZZ= 0.6690 XYY= -0.8170 XXY= -0.2306 XXZ= -0.5794 XZZ= -1.0671 YZZ= 0.0958 YYZ= 0.2737 XYZ= 0.6290 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.4635 YYYY= -310.2389 ZZZZ= -84.2586 XXXY= -6.9234 XXXZ= 22.0201 YYYX= -3.2382 YYYZ= 5.0754 ZZZX= 7.6186 ZZZY= 1.3583 XXYY= -117.8002 XXZZ= -85.2436 YYZZ= -71.5514 XXYZ= 1.0065 YYXZ= 7.9003 ZZXY= -0.6050 N-N= 2.287162939282D+02 E-N=-9.995520621813D+02 KE= 2.326343776780D+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 0.018318384 0.000505521 0.009253359 2 1 -0.017645614 -0.005820529 0.017803907 3 1 -0.005895078 -0.009626707 0.002587987 4 6 -0.026300022 0.018695691 0.021551257 5 1 -0.004420217 -0.001954289 -0.009342050 6 6 -0.018826482 -0.032369256 0.016103639 7 1 -0.002028886 0.008108974 -0.007567339 8 1 -0.020416699 -0.000294962 0.022141483 9 6 -0.019877096 -0.006118918 -0.008110272 10 1 0.025951872 0.001626533 -0.025082960 11 1 0.005008551 -0.008020769 0.001987293 12 6 0.000065748 0.028576337 -0.014965573 13 1 0.005827186 0.000425855 0.009165946 14 6 0.034544440 -0.012725257 -0.015263003 15 1 -0.000594654 0.008312201 0.007877169 16 1 0.026288566 0.010679575 -0.028140843 ------------------------------------------------------------------- Cartesian Forces: Max 0.034544440 RMS 0.015746967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058608180 RMS 0.019948208 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00094660 RMS(Int)= 0.00011421 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00011421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734428 -1.321327 0.452913 2 1 0 -0.064280 -1.086737 1.258692 3 1 0 -0.824795 -2.351440 0.169271 4 6 0 -1.454344 -0.326280 -0.194853 5 1 0 -2.110200 -0.620448 -0.994980 6 6 0 -1.383004 1.023626 0.122422 7 1 0 -1.960344 1.754138 -0.409351 8 1 0 -0.745325 1.375561 0.911673 9 6 0 1.223822 -1.010612 -0.407174 10 1 0 0.403984 -1.127341 -1.091023 11 1 0 1.795963 -1.885274 -0.167646 12 6 0 1.528150 0.226891 0.144159 13 1 0 2.360392 0.283548 0.823163 14 6 0 0.828478 1.396019 -0.123424 15 1 0 1.103800 2.328293 0.329139 16 1 0 -0.011465 1.399734 -0.793344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073969 0.000000 3 H 1.072265 1.834310 0.000000 4 C 1.388524 2.150201 2.151787 0.000000 5 H 2.116690 3.079327 2.450322 1.075586 0.000000 6 C 2.455337 2.735649 3.421237 1.388524 2.116690 7 H 3.421235 3.801052 4.298842 2.151786 2.450321 8 H 2.735651 2.578208 3.801054 2.150202 3.079328 9 C 2.161258 2.107158 2.515341 2.772357 3.407851 10 H 1.928043 2.396264 2.143982 2.213188 2.566570 11 H 2.665710 2.476410 2.683132 3.604955 4.188362 12 C 2.758906 2.345983 3.490669 3.052244 3.905535 13 H 3.505798 2.818937 4.185231 3.995054 4.910097 14 C 3.187288 2.978479 4.106389 2.860540 3.669002 15 H 4.088291 3.727051 5.064083 3.723630 4.558306 16 H 3.078962 3.224311 3.957201 2.327921 2.920014 6 7 8 9 10 6 C 0.000000 7 H 1.072264 0.000000 8 H 1.073970 1.834310 0.000000 9 C 3.348752 4.216961 3.363142 0.000000 10 H 3.048349 3.789147 3.405322 1.073969 0.000000 11 H 4.318758 5.235798 4.272718 1.072265 1.834311 12 C 3.018290 3.848174 2.660302 1.388523 2.150201 13 H 3.879661 4.727630 3.293297 2.116690 3.079327 14 C 2.256052 2.826222 1.883799 2.455338 2.735651 15 H 2.815862 3.203747 2.160163 3.421235 3.801053 16 H 1.691509 2.017716 1.856399 2.735842 2.578240 11 12 13 14 15 11 H 0.000000 12 C 2.151787 0.000000 13 H 2.450322 1.075586 0.000000 14 C 3.421238 1.388525 2.116691 0.000000 15 H 4.298841 2.151786 2.450319 1.072264 0.000000 16 H 3.801260 2.150555 3.079720 1.074389 1.834667 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735556 -1.320790 0.452638 2 1 0 -0.065443 -1.086765 1.258610 3 1 0 -0.826639 -2.350816 0.168907 4 6 0 -1.454537 -0.325151 -0.195257 5 1 0 -2.110405 -0.618765 -0.995577 6 6 0 -1.382246 1.024680 0.122122 7 1 0 -1.958884 1.755668 -0.409758 8 1 0 -0.744507 1.376077 0.911564 9 6 0 1.223160 -1.011524 -0.406909 10 1 0 0.403414 -1.127580 -1.090983 11 1 0 1.794566 -1.886639 -0.167284 12 6 0 1.528290 0.225711 0.144583 13 1 0 2.360395 0.281688 0.823812 14 6 0 0.829586 1.395392 -0.123112 15 1 0 1.105502 2.327426 0.329582 16 1 0 -0.010176 1.399794 -0.793256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7143537 3.5893515 2.2498602 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6735149312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000119 0.000385 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.468460138 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0079 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 0.018227884 0.000596959 0.009126141 2 1 -0.017530100 -0.005779296 0.017722230 3 1 -0.005852550 -0.009617022 0.002546715 4 6 -0.026127091 0.018506324 0.021527717 5 1 -0.004424011 -0.001953382 -0.009340063 6 6 -0.018762144 -0.032253527 0.016130604 7 1 -0.002021507 0.008113079 -0.007564920 8 1 -0.020418938 -0.000295125 0.022158718 9 6 -0.019840235 -0.006019940 -0.008016315 10 1 0.025795427 0.001622015 -0.024952510 11 1 0.005002423 -0.008022461 0.002003664 12 6 0.000003040 0.028357177 -0.014943870 13 1 0.005829858 0.000431512 0.009162677 14 6 0.034458572 -0.012655782 -0.015264243 15 1 -0.000605132 0.008313175 0.007879758 16 1 0.026264504 0.010656295 -0.028176304 ------------------------------------------------------------------- Cartesian Forces: Max 0.034458572 RMS 0.015694967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058484804 RMS 0.019850859 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00100653 RMS(Int)= 0.00032276 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00032276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733547 -1.321048 0.452338 2 1 0 -0.064013 -1.086185 1.258547 3 1 0 -0.822830 -2.351123 0.168216 4 6 0 -1.454072 -0.326366 -0.195377 5 1 0 -2.109235 -0.620720 -0.996004 6 6 0 -1.383948 1.023426 0.122583 7 1 0 -1.961419 1.753838 -0.409185 8 1 0 -0.746843 1.375392 0.912283 9 6 0 1.222644 -1.010670 -0.406335 10 1 0 0.401980 -1.127014 -1.089260 11 1 0 1.794311 -1.885704 -0.167034 12 6 0 1.528594 0.226845 0.144144 13 1 0 2.361541 0.283218 0.822309 14 6 0 0.829376 1.396217 -0.123332 15 1 0 1.105393 2.328627 0.328525 16 1 0 -0.011527 1.399617 -0.792783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073969 0.000000 3 H 1.072265 1.834310 0.000000 4 C 1.388554 2.150229 2.151815 0.000000 5 H 2.116759 3.079381 2.450416 1.075586 0.000000 6 C 2.455263 2.735526 3.421187 1.388508 2.116718 7 H 3.421230 3.800948 4.298893 2.151827 2.450455 8 H 2.735419 2.577890 3.800832 2.150131 3.079308 9 C 2.158781 2.105474 2.512148 2.770845 3.406051 10 H 1.924473 2.393953 2.140058 2.210202 2.563441 11 H 2.663180 2.474850 2.679261 3.603378 4.186293 12 C 2.758304 2.345706 3.489369 3.052476 3.905394 13 H 3.505726 2.819375 4.184233 3.995769 4.910315 14 C 3.187107 2.978262 4.105769 2.861226 3.669472 15 H 4.088662 3.727384 5.063972 3.724825 4.559261 16 H 3.077931 3.223340 3.955981 2.327412 2.919493 6 7 8 9 10 6 C 0.000000 7 H 1.072264 0.000000 8 H 1.073970 1.834311 0.000000 9 C 3.348376 4.216725 3.363172 0.000000 10 H 3.046719 3.787805 3.404116 1.073969 0.000000 11 H 4.318362 5.235495 4.272837 1.072265 1.834311 12 C 3.019588 3.849425 2.662107 1.388552 2.150227 13 H 3.881522 4.729406 3.295905 2.116790 3.079403 14 C 2.257930 2.828099 1.886107 2.455169 2.735394 15 H 2.818294 3.206234 2.163379 3.421210 3.800837 16 H 1.692026 2.018588 1.857021 2.735326 2.577354 11 12 13 14 15 11 H 0.000000 12 C 2.151813 0.000000 13 H 2.450463 1.075586 0.000000 14 C 3.421113 1.388481 2.116726 0.000000 15 H 4.298927 2.151879 2.450597 1.072264 0.000000 16 H 3.800783 2.150628 3.079987 1.074847 1.835185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734876 -1.320337 0.452344 2 1 0 -0.065112 -1.086129 1.258553 3 1 0 -0.825168 -2.350324 0.168222 4 6 0 -1.454426 -0.324949 -0.195371 5 1 0 -2.109877 -0.618662 -0.995998 6 6 0 -1.382981 1.024773 0.122588 7 1 0 -1.959736 1.755750 -0.409179 8 1 0 -0.745531 1.376115 0.912289 9 6 0 1.221618 -1.011875 -0.406330 10 1 0 0.400841 -1.127416 -1.089254 11 1 0 1.792428 -1.887468 -0.167028 12 6 0 1.528780 0.225340 0.144150 13 1 0 2.361781 0.280897 0.822314 14 6 0 0.830707 1.395396 -0.123326 15 1 0 1.107637 2.327536 0.328531 16 1 0 -0.010192 1.399620 -0.792778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7153181 3.5895853 2.2498921 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6838954347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.92D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000092 0.000108 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.468383537 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0079 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 0.018343638 0.000484671 0.009300950 2 1 -0.017611537 -0.005804698 0.017783785 3 1 -0.005905767 -0.009630899 0.002597695 4 6 -0.026322411 0.018786133 0.021544520 5 1 -0.004417659 -0.001955415 -0.009341251 6 6 -0.018750408 -0.032394240 0.016031208 7 1 -0.002038754 0.008103555 -0.007559010 8 1 -0.020315802 -0.000296656 0.022061175 9 6 -0.019872928 -0.006172316 -0.008136683 10 1 0.026001012 0.001631489 -0.025143746 11 1 0.004996301 -0.008027595 0.001996334 12 6 -0.000058774 0.028617105 -0.014878557 13 1 0.005836538 0.000423559 0.009164071 14 6 0.034248395 -0.012744373 -0.015428924 15 1 -0.000599173 0.008311284 0.007886554 16 1 0.026467330 0.010668396 -0.027878121 ------------------------------------------------------------------- Cartesian Forces: Max 0.034248395 RMS 0.015733060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058630228 RMS 0.019968506 Search for a saddle point. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.10726 -0.01688 0.01025 0.01600 0.01987 Eigenvalues --- 0.02240 0.02240 0.02240 0.02241 0.02241 Eigenvalues --- 0.03903 0.05857 0.06251 0.09717 0.11758 Eigenvalues --- 0.12163 0.13154 0.14791 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16242 Eigenvalues --- 0.19870 0.22310 0.25191 0.34743 0.36533 Eigenvalues --- 0.36533 0.36733 0.36756 0.36799 0.36945 Eigenvalues --- 0.36945 0.36945 0.36946 0.47551 0.47575 Eigenvalues --- 0.47628 0.49162 Eigenvectors required to have negative eigenvalues: R4 D11 R9 A20 D13 1 0.61203 -0.30920 -0.24132 0.22648 -0.21935 D12 D14 D15 D19 D21 1 -0.21436 -0.20960 -0.19950 -0.18664 -0.17653 RFO step: Lambda0=3.587552126D-02 Lambda=-7.12590744D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.09103813 RMS(Int)= 0.00357194 Iteration 2 RMS(Cart)= 0.00407839 RMS(Int)= 0.00106970 Iteration 3 RMS(Cart)= 0.00001128 RMS(Int)= 0.00106966 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02951 0.00108 0.00000 -0.00047 -0.00047 2.02904 R2 2.02629 0.00906 0.00000 0.00859 0.00859 2.03487 R3 2.62396 0.02784 0.00000 -0.00273 -0.00273 2.62123 R4 4.07935 0.03310 0.00000 0.14910 0.14919 4.22854 R5 2.03256 0.01018 0.00000 0.00940 0.00940 2.04197 R6 2.62391 -0.01263 0.00000 0.00979 0.00977 2.63369 R7 2.02629 0.01037 0.00000 0.00956 0.00956 2.03585 R8 2.02951 0.00406 0.00000 0.00223 0.00223 2.03174 R9 4.26316 0.01779 0.00000 -0.16894 -0.16954 4.09362 R10 3.19647 0.05861 0.00000 0.00596 0.00640 3.20287 R11 2.02951 -0.00402 0.00000 0.00418 0.00418 2.03368 R12 2.02629 0.00966 0.00000 0.00880 0.00880 2.03509 R13 2.62396 0.02670 0.00000 -0.00337 -0.00335 2.62061 R14 2.03256 0.01031 0.00000 0.00920 0.00920 2.04176 R15 2.62389 -0.02104 0.00000 -0.00162 -0.00165 2.62224 R16 2.02629 0.01040 0.00000 0.00967 0.00967 2.03596 R17 2.03034 -0.01555 0.00000 -0.04452 -0.04417 1.98617 A1 2.04981 -0.00244 0.00000 -0.00603 -0.00684 2.04297 A2 2.11415 0.00411 0.00000 0.01224 0.01144 2.12559 A3 2.11923 -0.00167 0.00000 -0.00618 -0.00698 2.11225 A4 2.05695 0.00990 0.00000 -0.00604 -0.00602 2.05092 A5 2.16929 -0.01865 0.00000 0.01482 0.01478 2.18407 A6 2.05695 0.00876 0.00000 -0.00878 -0.00877 2.04818 A7 2.11927 0.01879 0.00000 -0.00996 -0.01072 2.10855 A8 2.11410 -0.01756 0.00000 0.01475 0.00984 2.12394 A9 1.70486 0.01110 0.00000 0.05345 0.05267 1.75753 A10 2.04981 -0.00122 0.00000 -0.00472 -0.00480 2.04501 A11 1.58764 -0.02308 0.00000 -0.07860 -0.07818 1.50946 A12 1.41381 0.02770 0.00000 0.12579 0.12427 1.53808 A13 2.04981 -0.00403 0.00000 -0.00426 -0.00427 2.04554 A14 2.11415 0.00754 0.00000 0.00976 0.00975 2.12390 A15 2.11923 -0.00350 0.00000 -0.00550 -0.00551 2.11372 A16 2.05697 0.01099 0.00000 0.00303 0.00266 2.05964 A17 2.16924 -0.02087 0.00000 -0.00256 -0.00302 2.16622 A18 2.05697 0.00988 0.00000 -0.00048 -0.00084 2.05614 A19 2.11934 0.02507 0.00000 -0.00140 -0.00230 2.11704 A20 2.11392 -0.04927 0.00000 0.00436 0.00329 2.11722 A21 2.04992 0.02420 0.00000 -0.00292 -0.00383 2.04609 A22 1.87072 -0.01619 0.00000 -0.09849 -0.09777 1.77295 D1 3.14139 0.02172 0.00000 0.09157 0.09153 -3.05027 D2 0.00001 0.02259 0.00000 0.08625 0.08624 0.08625 D3 0.00019 -0.00667 0.00000 0.01481 0.01482 0.01502 D4 -3.14118 -0.00580 0.00000 0.00949 0.00953 -3.13165 D5 3.14110 0.00712 0.00000 0.06868 0.06842 -3.07367 D6 0.00002 -0.01388 0.00000 -0.04951 -0.04977 -0.04975 D7 1.46779 0.02385 0.00000 0.13049 0.13086 1.59865 D8 -0.00028 0.00799 0.00000 0.06335 0.06313 0.06285 D9 -3.14136 -0.01301 0.00000 -0.05483 -0.05505 3.08677 D10 -1.67358 0.02472 0.00000 0.12517 0.12558 -1.54800 D11 -1.71879 0.03895 0.00000 -0.02211 -0.02589 -1.74468 D12 2.43681 0.02264 0.00000 -0.00428 -0.00504 2.43177 D13 0.38347 0.02173 0.00000 -0.00482 -0.00021 0.38326 D14 3.14138 0.03024 0.00000 -0.02835 -0.02839 3.11299 D15 0.00002 0.03134 0.00000 0.02509 0.02513 0.02515 D16 0.00019 -0.00057 0.00000 -0.03783 -0.03787 -0.03768 D17 -3.14118 0.00053 0.00000 0.01562 0.01566 -3.12552 D18 3.14106 0.00915 0.00000 -0.03769 -0.03777 3.10329 D19 -0.00005 0.02437 0.00000 -0.12147 -0.12146 -0.12151 D20 -0.00030 0.01025 0.00000 0.01575 0.01565 0.01535 D21 -3.14142 0.02547 0.00000 -0.06803 -0.06803 3.07374 D22 1.52664 0.01420 0.00000 0.02167 0.02141 1.54806 D23 -1.61449 0.02884 0.00000 -0.05888 -0.05900 -1.67349 Item Value Threshold Converged? Maximum Force 0.058606 0.000450 NO RMS Force 0.019948 0.000300 NO Maximum Displacement 0.290863 0.001800 NO RMS Displacement 0.090165 0.001200 NO Predicted change in Energy=-1.382462D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787280 -1.388220 0.489242 2 1 0 -0.217072 -1.216750 1.382740 3 1 0 -0.915002 -2.411288 0.178538 4 6 0 -1.409924 -0.351656 -0.190382 5 1 0 -2.036733 -0.611630 -1.031298 6 6 0 -1.295582 1.000036 0.129332 7 1 0 -1.859989 1.743852 -0.408080 8 1 0 -0.730922 1.333106 0.981491 9 6 0 1.214317 -0.968459 -0.418760 10 1 0 0.373861 -1.109123 -1.076035 11 1 0 1.805071 -1.837261 -0.182213 12 6 0 1.535144 0.278203 0.097012 13 1 0 2.375436 0.346806 0.772720 14 6 0 0.808159 1.433769 -0.151350 15 1 0 1.078457 2.373227 0.301541 16 1 0 0.018464 1.443738 -0.844861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073722 0.000000 3 H 1.076809 1.834157 0.000000 4 C 1.387097 2.155458 2.150148 0.000000 5 H 2.115718 3.083005 2.441465 1.080563 0.000000 6 C 2.468131 2.765567 3.432840 1.393686 2.119866 7 H 3.430126 3.830324 4.301431 2.154322 2.442936 8 H 2.766062 2.631883 3.833941 2.161655 3.088440 9 C 2.237645 2.314287 2.640553 2.705410 3.327439 10 H 1.968816 2.531079 2.220531 2.130734 2.461801 11 H 2.715285 2.631193 2.803292 3.541650 4.120991 12 C 2.885214 2.637848 3.639124 3.025350 3.850089 13 H 3.618487 3.088354 4.334411 3.967918 4.862131 14 C 3.304452 3.229518 4.226414 2.847659 3.612669 15 H 4.202937 3.966777 5.184649 3.722769 4.515554 16 H 3.232497 3.477914 4.096331 2.385807 2.912582 6 7 8 9 10 6 C 0.000000 7 H 1.077325 0.000000 8 H 1.075152 1.836957 0.000000 9 C 3.236506 4.099768 3.322929 0.000000 10 H 2.947626 3.684524 3.379118 1.076180 0.000000 11 H 4.214423 5.129138 4.223351 1.076923 1.837788 12 C 2.921489 3.732314 2.651448 1.386764 2.156221 13 H 3.783786 4.613551 3.265859 2.120788 3.089325 14 C 2.166249 2.698347 1.913696 2.450953 2.740430 15 H 2.747975 3.087739 2.195002 3.421133 3.810633 16 H 1.694887 1.951777 1.977216 2.725861 2.587827 11 12 13 14 15 11 H 0.000000 12 C 2.150818 0.000000 13 H 2.450992 1.080454 0.000000 14 C 3.419711 1.387632 2.119375 0.000000 15 H 4.300022 2.153954 2.451642 1.077381 0.000000 16 H 3.794209 2.132114 3.061886 1.051036 1.817077 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 -1.177136 -1.104990 0.445093 2 1 0 -0.607197 -1.119591 1.354948 3 1 0 -1.588225 -2.041989 0.109599 4 6 0 -1.451707 0.077381 -0.226211 5 1 0 -2.103015 0.023096 -1.086714 6 6 0 -0.958032 1.332475 0.125051 7 1 0 -1.266124 2.215891 -0.409070 8 1 0 -0.345202 1.474633 0.996935 9 6 0 0.884812 -1.274320 -0.407408 10 1 0 0.058724 -1.154762 -1.086706 11 1 0 1.190229 -2.280786 -0.176085 12 6 0 1.539841 -0.182592 0.142303 13 1 0 2.344281 -0.371283 0.838472 14 6 0 1.187933 1.138028 -0.097791 15 1 0 1.707016 1.951524 0.381299 16 1 0 0.455248 1.387370 -0.808901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6395443 3.6241737 2.2601415 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3367732374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.04D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989517 -0.008247 0.008646 0.143922 Ang= -16.61 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.477631790 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0082 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 0.011863002 0.006871280 0.004124944 2 1 -0.008469951 -0.001760236 0.011503715 3 1 -0.003001001 -0.006054801 0.000444543 4 6 -0.031004916 0.012432216 0.024026149 5 1 -0.001544755 -0.000970360 -0.007352690 6 6 -0.017772017 -0.026489453 0.019010791 7 1 -0.000043821 0.005521341 -0.004795173 8 1 -0.020653193 -0.001127910 0.018545721 9 6 -0.012171644 -0.008333442 -0.003527375 10 1 0.027115633 0.001581775 -0.021708011 11 1 0.004405534 -0.005119181 0.000044655 12 6 -0.001088212 0.011061255 -0.007509311 13 1 0.003319935 0.000094363 0.006505715 14 6 0.037300792 -0.004592415 -0.006823490 15 1 -0.002086964 0.005075441 0.006398715 16 1 0.013831579 0.011810126 -0.038888898 ------------------------------------------------------------------- Cartesian Forces: Max 0.038888898 RMS 0.014071125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058638542 RMS 0.016524579 Search for a saddle point. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.11315 -0.01100 0.01040 0.01609 0.02150 Eigenvalues --- 0.02197 0.02241 0.02243 0.02247 0.03467 Eigenvalues --- 0.04106 0.06068 0.06309 0.10099 0.10393 Eigenvalues --- 0.12238 0.12839 0.15728 0.15983 0.15990 Eigenvalues --- 0.15999 0.16000 0.16000 0.16027 0.17029 Eigenvalues --- 0.19770 0.24428 0.25985 0.36324 0.36532 Eigenvalues --- 0.36555 0.36740 0.36761 0.36874 0.36945 Eigenvalues --- 0.36945 0.36945 0.37385 0.47530 0.47579 Eigenvalues --- 0.48588 0.49746 Eigenvectors required to have negative eigenvalues: R4 D11 A20 R9 D12 1 -0.65320 0.28880 -0.26320 0.24724 0.20373 D13 D14 D15 D19 D21 1 0.19739 0.16336 0.15998 0.15459 0.15147 RFO step: Lambda0=1.150056740D-02 Lambda=-8.07699313D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.10969314 RMS(Int)= 0.00491776 Iteration 2 RMS(Cart)= 0.00814176 RMS(Int)= 0.00095542 Iteration 3 RMS(Cart)= 0.00002546 RMS(Int)= 0.00095521 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02904 0.00478 0.00000 0.00783 0.00783 2.03687 R2 2.03487 0.00599 0.00000 0.00651 0.00651 2.04139 R3 2.62123 0.01048 0.00000 -0.01597 -0.01600 2.60524 R4 4.22854 0.02762 0.00000 0.10434 0.10413 4.33267 R5 2.04197 0.00686 0.00000 0.00737 0.00737 2.04934 R6 2.63369 -0.01951 0.00000 -0.01015 -0.01012 2.62356 R7 2.03585 0.00622 0.00000 0.00593 0.00593 2.04178 R8 2.03174 0.00350 0.00000 0.00319 0.00319 2.03494 R9 4.09362 0.01117 0.00000 -0.12281 -0.12489 3.96873 R10 3.20287 0.05864 0.00000 0.11306 0.11507 3.31794 R11 2.03368 -0.00813 0.00000 -0.00752 -0.00752 2.02617 R12 2.03509 0.00655 0.00000 0.00697 0.00697 2.04206 R13 2.62061 0.02174 0.00000 0.00338 0.00336 2.62397 R14 2.04176 0.00666 0.00000 0.00658 0.00658 2.04835 R15 2.62224 0.00057 0.00000 0.02251 0.02257 2.64482 R16 2.03596 0.00660 0.00000 0.00675 0.00675 2.04271 R17 1.98617 0.00685 0.00000 -0.00016 0.00105 1.98722 A1 2.04297 -0.00105 0.00000 -0.00256 -0.00274 2.04023 A2 2.12559 0.00047 0.00000 0.00230 0.00211 2.12770 A3 2.11225 -0.00032 0.00000 -0.00202 -0.00220 2.11004 A4 2.05092 0.01381 0.00000 0.01792 0.01680 2.06772 A5 2.18407 -0.02668 0.00000 -0.03252 -0.03353 2.15054 A6 2.04818 0.01291 0.00000 0.01497 0.01385 2.06203 A7 2.10855 0.01634 0.00000 0.00651 0.00483 2.11338 A8 2.12394 -0.01650 0.00000 -0.00682 -0.00929 2.11465 A9 1.75753 -0.00303 0.00000 -0.01326 -0.01266 1.74487 A10 2.04501 -0.00120 0.00000 -0.01149 -0.01339 2.03161 A11 1.50946 -0.00743 0.00000 -0.02252 -0.02268 1.48679 A12 1.53808 0.02248 0.00000 0.13817 0.13804 1.67612 A13 2.04554 -0.00391 0.00000 -0.00838 -0.01034 2.03519 A14 2.12390 0.00718 0.00000 0.01694 0.01499 2.13889 A15 2.11372 -0.00350 0.00000 -0.00945 -0.01139 2.10233 A16 2.05964 0.00077 0.00000 -0.01684 -0.01714 2.04250 A17 2.16622 0.00099 0.00000 0.04166 0.04160 2.20782 A18 2.05614 -0.00162 0.00000 -0.02668 -0.02698 2.02916 A19 2.11704 0.01099 0.00000 -0.02600 -0.02656 2.09048 A20 2.11722 -0.02210 0.00000 0.04236 0.04209 2.15930 A21 2.04609 0.01217 0.00000 -0.02036 -0.02088 2.02521 A22 1.77295 -0.02944 0.00000 -0.14595 -0.14198 1.63097 D1 -3.05027 0.00805 0.00000 0.03325 0.03326 -3.01701 D2 0.08625 0.01525 0.00000 0.12166 0.12164 0.20789 D3 0.01502 -0.00630 0.00000 -0.00338 -0.00336 0.01166 D4 -3.13165 0.00090 0.00000 0.08503 0.08502 -3.04663 D5 -3.07367 -0.00239 0.00000 -0.02497 -0.02498 -3.09866 D6 -0.04975 -0.01637 0.00000 -0.14733 -0.14705 -0.19680 D7 1.59865 0.00475 0.00000 0.00831 0.00853 1.60719 D8 0.06285 0.00479 0.00000 0.06333 0.06314 0.12599 D9 3.08677 -0.00919 0.00000 -0.05904 -0.05892 3.02785 D10 -1.54800 0.01193 0.00000 0.09661 0.09665 -1.45135 D11 -1.74468 0.03175 0.00000 0.03253 0.03155 -1.71313 D12 2.43177 0.01659 0.00000 0.03057 0.03077 2.46254 D13 0.38326 0.01922 0.00000 0.05246 0.05306 0.43632 D14 3.11299 0.03035 0.00000 0.05883 0.05873 -3.11146 D15 0.02515 0.02738 0.00000 0.10157 0.10146 0.12661 D16 -0.03768 0.00008 0.00000 -0.06140 -0.06129 -0.09897 D17 -3.12552 -0.00288 0.00000 -0.01865 -0.01856 3.13911 D18 3.10329 0.01299 0.00000 0.00178 0.00200 3.10528 D19 -0.12151 0.02897 0.00000 -0.05775 -0.05756 -0.17908 D20 0.01535 0.00997 0.00000 0.04417 0.04418 0.05953 D21 3.07374 0.02594 0.00000 -0.01536 -0.01538 3.05836 D22 1.54806 0.01718 0.00000 0.08994 0.09057 1.63863 D23 -1.67349 0.03256 0.00000 0.03233 0.03264 -1.64085 Item Value Threshold Converged? Maximum Force 0.058639 0.000450 NO RMS Force 0.016525 0.000300 NO Maximum Displacement 0.335143 0.001800 NO RMS Displacement 0.107328 0.001200 NO Predicted change in Energy=-3.043019D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773499 -1.310225 0.533991 2 1 0 -0.262956 -1.122453 1.464519 3 1 0 -0.837601 -2.338968 0.210683 4 6 0 -1.430331 -0.310528 -0.151432 5 1 0 -2.023273 -0.581373 -1.018105 6 6 0 -1.294454 1.036962 0.153961 7 1 0 -1.856031 1.789531 -0.380523 8 1 0 -0.805642 1.356731 1.058615 9 6 0 1.262840 -1.036125 -0.483300 10 1 0 0.536004 -1.204335 -1.253385 11 1 0 1.901254 -1.870318 -0.229781 12 6 0 1.492321 0.218206 0.066287 13 1 0 2.268327 0.291445 0.819529 14 6 0 0.751186 1.380793 -0.174387 15 1 0 1.006559 2.296378 0.340345 16 1 0 0.021702 1.462630 -0.927381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077866 0.000000 3 H 1.080255 1.839085 0.000000 4 C 1.378633 2.152507 2.144068 0.000000 5 H 2.121830 3.091101 2.450485 1.084462 0.000000 6 C 2.434154 2.728484 3.407174 1.388328 2.126951 7 H 3.408328 3.797594 4.293161 2.154982 2.460826 8 H 2.718257 2.570140 3.791861 2.152720 3.090573 9 C 2.292748 2.475783 2.567269 2.808879 3.360262 10 H 2.218271 2.834085 2.306010 2.424802 2.644492 11 H 2.837492 2.848466 2.813356 3.679476 4.205324 12 C 2.772867 2.614079 3.462445 2.978063 3.764922 13 H 3.449578 2.970271 4.115406 3.871074 4.749373 14 C 3.173018 3.159230 4.063145 2.760455 3.501368 15 H 4.026623 3.816260 4.990408 3.602254 4.393941 16 H 3.233679 3.533393 4.060264 2.419625 2.892767 6 7 8 9 10 6 C 0.000000 7 H 1.080463 0.000000 8 H 1.076843 1.833508 0.000000 9 C 3.353140 4.209781 3.518791 0.000000 10 H 3.217858 3.930261 3.701948 1.072201 0.000000 11 H 4.337290 5.247324 4.404668 1.080612 1.831722 12 C 2.905884 3.725609 2.749835 1.388544 2.163261 13 H 3.700296 4.549144 3.262099 2.114429 3.087923 14 C 2.100161 2.647100 1.986099 2.489721 2.809524 15 H 2.629739 2.995157 2.164006 3.442332 3.875098 16 H 1.755779 1.982876 2.154042 2.825139 2.735596 11 12 13 14 15 11 H 0.000000 12 C 2.148677 0.000000 13 H 2.430846 1.083938 0.000000 14 C 3.448978 1.399577 2.115719 0.000000 15 H 4.299637 2.151714 2.416906 1.080953 0.000000 16 H 3.889461 2.167646 3.077449 1.051591 1.808924 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674235 -1.387046 0.473935 2 1 0 -0.242999 -1.167468 1.437063 3 1 0 -0.617760 -2.411279 0.135249 4 6 0 -1.381537 -0.443326 -0.240028 5 1 0 -1.890490 -0.754654 -1.145622 6 6 0 -1.396630 0.905355 0.089042 7 1 0 -1.994608 1.609643 -0.471140 8 1 0 -0.998227 1.254659 1.026513 9 6 0 1.384828 -0.899902 -0.409038 10 1 0 0.726904 -1.123710 -1.225532 11 1 0 2.084472 -1.673028 -0.125321 12 6 0 1.456659 0.360761 0.168563 13 1 0 2.173711 0.495096 0.970257 14 6 0 0.622220 1.450569 -0.105017 15 1 0 0.754899 2.377232 0.435494 16 1 0 -0.063729 1.475044 -0.901709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6006545 3.6458112 2.2936596 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0742195815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.14D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981580 0.008969 0.011298 -0.190504 Ang= 22.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.500112141 A.U. after 15 cycles NFock= 15 Conv=0.26D-08 -V/T= 2.0087 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 0.010498674 -0.004460309 -0.004111470 2 1 -0.004982931 -0.001457585 0.005925966 3 1 -0.005986677 -0.004763318 0.004270421 4 6 -0.020394625 -0.002182951 0.014065640 5 1 0.000462161 -0.000685450 -0.004867709 6 6 -0.007625306 -0.010740500 0.024509865 7 1 0.000963430 0.004154906 -0.003763154 8 1 -0.020361140 -0.001207873 0.014087223 9 6 -0.011353954 0.005310195 0.007048371 10 1 0.011110991 0.001976540 -0.014723781 11 1 0.001608619 -0.003493945 0.001781575 12 6 0.001406099 0.009001151 -0.010606010 13 1 0.002506553 -0.000134804 0.003812129 14 6 0.026097515 -0.004857535 -0.002763612 15 1 -0.000906496 0.002948399 0.003304055 16 1 0.016957087 0.010593079 -0.037969509 ------------------------------------------------------------------- Cartesian Forces: Max 0.037969509 RMS 0.010906107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.046681499 RMS 0.010110664 Search for a saddle point. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.12480 -0.01446 0.01202 0.01716 0.02195 Eigenvalues --- 0.02228 0.02247 0.02272 0.02826 0.03514 Eigenvalues --- 0.04066 0.06300 0.06579 0.09433 0.11824 Eigenvalues --- 0.12114 0.14204 0.15755 0.15955 0.15967 Eigenvalues --- 0.15969 0.15999 0.16000 0.16301 0.16954 Eigenvalues --- 0.19891 0.25331 0.30499 0.36459 0.36534 Eigenvalues --- 0.36583 0.36741 0.36795 0.36945 0.36945 Eigenvalues --- 0.36945 0.36990 0.38058 0.47554 0.47580 Eigenvalues --- 0.49593 0.54550 Eigenvectors required to have negative eigenvalues: R4 D11 R9 A20 D12 1 0.60662 -0.30656 -0.27901 0.26360 -0.20337 D19 D13 D6 D21 A22 1 -0.19389 -0.18467 -0.16449 -0.16315 -0.15091 RFO step: Lambda0=9.407281247D-04 Lambda=-5.55284860D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.09689806 RMS(Int)= 0.00566226 Iteration 2 RMS(Cart)= 0.00627050 RMS(Int)= 0.00180798 Iteration 3 RMS(Cart)= 0.00004998 RMS(Int)= 0.00180762 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00180762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03687 0.00250 0.00000 0.00537 0.00537 2.04224 R2 2.04139 0.00362 0.00000 0.00401 0.00401 2.04539 R3 2.60524 0.01213 0.00000 0.01056 0.01059 2.61582 R4 4.33267 0.01367 0.00000 -0.05967 -0.05926 4.27340 R5 2.04934 0.00381 0.00000 0.00390 0.00390 2.05324 R6 2.62356 0.01035 0.00000 0.02191 0.02183 2.64539 R7 2.04178 0.00425 0.00000 0.00456 0.00456 2.04634 R8 2.03494 0.00224 0.00000 0.00236 0.00236 2.03730 R9 3.96873 0.01348 0.00000 -0.05983 -0.06178 3.90695 R10 3.31794 0.04668 0.00000 0.19151 0.19280 3.51074 R11 2.02617 0.00274 0.00000 0.00689 0.00689 2.03305 R12 2.04206 0.00406 0.00000 0.00463 0.00463 2.04669 R13 2.62397 -0.00024 0.00000 -0.00910 -0.00904 2.61493 R14 2.04835 0.00444 0.00000 0.00502 0.00502 2.05337 R15 2.64482 -0.01393 0.00000 -0.01340 -0.01347 2.63134 R16 2.04271 0.00386 0.00000 0.00377 0.00377 2.04647 R17 1.98722 0.00022 0.00000 -0.01021 -0.00943 1.97779 A1 2.04023 -0.00135 0.00000 -0.00662 -0.00889 2.03134 A2 2.12770 -0.00059 0.00000 -0.00702 -0.00924 2.11846 A3 2.11004 0.00072 0.00000 0.00177 -0.00045 2.10959 A4 2.06772 -0.00149 0.00000 -0.01173 -0.01217 2.05555 A5 2.15054 0.00288 0.00000 0.01868 0.01795 2.16849 A6 2.06203 -0.00152 0.00000 -0.01128 -0.01170 2.05033 A7 2.11338 0.00331 0.00000 -0.01616 -0.01826 2.09512 A8 2.11465 -0.00546 0.00000 -0.00049 -0.00806 2.10659 A9 1.74487 0.00896 0.00000 0.06303 0.06035 1.80522 A10 2.03161 -0.00101 0.00000 -0.01708 -0.01934 2.01227 A11 1.48679 -0.01269 0.00000 -0.05392 -0.05221 1.43457 A12 1.67612 0.01714 0.00000 0.13050 0.12878 1.80491 A13 2.03519 -0.00120 0.00000 -0.00682 -0.01063 2.02456 A14 2.13889 0.00057 0.00000 -0.00412 -0.00779 2.13111 A15 2.10233 -0.00089 0.00000 -0.00646 -0.01013 2.09220 A16 2.04250 0.00710 0.00000 0.01206 0.01143 2.05392 A17 2.20782 -0.01355 0.00000 -0.02378 -0.02474 2.18308 A18 2.02916 0.00613 0.00000 0.00617 0.00558 2.03474 A19 2.09048 0.00837 0.00000 0.00082 0.00100 2.09147 A20 2.15930 -0.01533 0.00000 -0.00620 -0.00642 2.15288 A21 2.02521 0.00809 0.00000 0.00463 0.00470 2.02991 A22 1.63097 -0.01633 0.00000 -0.13271 -0.13027 1.50070 D1 -3.01701 0.00542 0.00000 0.04184 0.04155 -2.97546 D2 0.20789 0.00736 0.00000 0.10461 0.10446 0.31235 D3 0.01166 -0.00784 0.00000 -0.08670 -0.08654 -0.07489 D4 -3.04663 -0.00590 0.00000 -0.02393 -0.02364 -3.07027 D5 -3.09866 0.00144 0.00000 0.00347 0.00227 -3.09639 D6 -0.19680 -0.01453 0.00000 -0.16791 -0.16734 -0.36414 D7 1.60719 0.01043 0.00000 0.03201 0.03199 1.63918 D8 0.12599 0.00338 0.00000 0.06607 0.06502 0.19101 D9 3.02785 -0.01260 0.00000 -0.10531 -0.10459 2.92326 D10 -1.45135 0.01237 0.00000 0.09461 0.09475 -1.35660 D11 -1.71313 0.00508 0.00000 -0.04924 -0.05357 -1.76670 D12 2.46254 0.00362 0.00000 -0.02492 -0.02526 2.43728 D13 0.43632 0.00633 0.00000 0.00187 0.00697 0.44330 D14 -3.11146 0.01372 0.00000 0.10833 0.10774 -3.00372 D15 0.12661 0.01747 0.00000 0.17958 0.17927 0.30588 D16 -0.09897 -0.00077 0.00000 -0.05723 -0.05691 -0.15588 D17 3.13911 0.00298 0.00000 0.01403 0.01461 -3.12946 D18 3.10528 -0.00115 0.00000 -0.03266 -0.03304 3.07225 D19 -0.17908 0.00933 0.00000 -0.03876 -0.03882 -0.21790 D20 0.05953 0.00252 0.00000 0.03781 0.03747 0.09701 D21 3.05836 0.01299 0.00000 0.03171 0.03169 3.09005 D22 1.63863 -0.00549 0.00000 -0.03726 -0.03833 1.60030 D23 -1.64085 0.00474 0.00000 -0.04340 -0.04416 -1.68501 Item Value Threshold Converged? Maximum Force 0.046681 0.000450 NO RMS Force 0.010111 0.000300 NO Maximum Displacement 0.229576 0.001800 NO RMS Displacement 0.097342 0.001200 NO Predicted change in Energy=-2.590056D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770413 -1.383577 0.548783 2 1 0 -0.286858 -1.231264 1.503197 3 1 0 -0.919766 -2.411289 0.243763 4 6 0 -1.412107 -0.347478 -0.107595 5 1 0 -2.011195 -0.594573 -0.979708 6 6 0 -1.208343 1.008812 0.172796 7 1 0 -1.778606 1.763119 -0.354883 8 1 0 -0.799984 1.319528 1.120942 9 6 0 1.202713 -0.984395 -0.481412 10 1 0 0.616453 -1.108786 -1.374871 11 1 0 1.793768 -1.839903 -0.178456 12 6 0 1.469959 0.262813 0.055105 13 1 0 2.174947 0.316867 0.880189 14 6 0 0.772122 1.429635 -0.245658 15 1 0 1.011841 2.349592 0.272980 16 1 0 0.101873 1.509250 -1.045536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080708 0.000000 3 H 1.082375 1.838261 0.000000 4 C 1.384234 2.154510 2.150620 0.000000 5 H 2.120932 3.089260 2.447152 1.086528 0.000000 6 C 2.461032 2.763520 3.432988 1.399880 2.131592 7 H 3.425604 3.826761 4.303680 2.156407 2.450147 8 H 2.763154 2.629821 3.834421 2.159377 3.089263 9 C 2.261388 2.493680 2.658350 2.717109 3.275586 10 H 2.387332 3.018982 2.583885 2.510106 2.706493 11 H 2.704096 2.743611 2.804999 3.536945 4.082963 12 C 2.823754 2.723168 3.591267 2.950463 3.731539 13 H 3.417088 2.974111 4.174341 3.779421 4.670516 14 C 3.305255 3.355640 4.225484 2.819228 3.518963 15 H 4.145968 4.002822 5.137893 3.646169 4.401828 16 H 3.416311 3.762654 4.251666 2.572801 2.982526 6 7 8 9 10 6 C 0.000000 7 H 1.082878 0.000000 8 H 1.078091 1.825522 0.000000 9 C 3.195943 4.056242 3.447665 0.000000 10 H 3.195212 3.876148 3.759267 1.075845 0.000000 11 H 4.153459 5.076883 4.289287 1.083062 1.830850 12 C 2.782745 3.601692 2.721268 1.383762 2.157450 13 H 3.525030 4.387211 3.148572 2.119547 3.089772 14 C 2.067471 2.574753 2.085961 2.463438 2.782614 15 H 2.595562 2.919719 2.250063 3.423596 3.851250 16 H 1.857804 2.019320 2.354350 2.783585 2.688376 11 12 13 14 15 11 H 0.000000 12 C 2.140284 0.000000 13 H 2.432629 1.086597 0.000000 14 C 3.426099 1.392447 2.115113 0.000000 15 H 4.285682 2.147554 2.419398 1.082946 0.000000 16 H 3.851124 2.153294 3.070476 1.046602 1.809061 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 -1.277108 -1.004031 0.427764 2 1 0 -0.865948 -1.045360 1.426348 3 1 0 -1.761708 -1.903102 0.069477 4 6 0 -1.428884 0.198949 -0.239998 5 1 0 -1.989604 0.194205 -1.170651 6 6 0 -0.771387 1.383671 0.111849 7 1 0 -0.972509 2.297660 -0.432942 8 1 0 -0.371310 1.517330 1.103995 9 6 0 0.794918 -1.353187 -0.408103 10 1 0 0.293004 -1.248438 -1.353911 11 1 0 0.999984 -2.367732 -0.089249 12 6 0 1.446559 -0.294614 0.199833 13 1 0 2.039265 -0.508078 1.085172 14 6 0 1.256266 1.048681 -0.113625 15 1 0 1.764487 1.813175 0.460858 16 1 0 0.742162 1.373526 -0.965417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352293 3.7269344 2.3209572 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1685283150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.18D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972761 -0.011478 0.007856 0.231392 Ang= -26.81 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.520669727 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011143205 0.005765337 -0.006184790 2 1 -0.003403041 -0.001044459 0.003797226 3 1 -0.002742692 -0.002659772 0.001347595 4 6 -0.015137393 0.004084050 0.010378483 5 1 0.000895765 -0.000483648 -0.003850948 6 6 -0.006890722 -0.009936741 0.024646210 7 1 -0.000267722 0.002188307 -0.001914088 8 1 -0.017010902 -0.001375487 0.010436646 9 6 -0.004815006 -0.003320500 0.005988908 10 1 0.005870036 0.000783401 -0.007849354 11 1 0.001816044 -0.002215708 -0.000696566 12 6 0.008586814 0.003463631 -0.005641449 13 1 0.001370272 -0.000928927 0.002337053 14 6 0.009014825 -0.006279710 0.005245664 15 1 -0.001444625 0.002318292 0.001627622 16 1 0.013015143 0.009641933 -0.039668211 ------------------------------------------------------------------- Cartesian Forces: Max 0.039668211 RMS 0.009204165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034546620 RMS 0.007048674 Search for a saddle point. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.12519 -0.00958 0.01440 0.01743 0.02236 Eigenvalues --- 0.02261 0.02266 0.02455 0.03018 0.03993 Eigenvalues --- 0.05342 0.06387 0.07108 0.09063 0.12007 Eigenvalues --- 0.12627 0.14784 0.15705 0.15904 0.15905 Eigenvalues --- 0.15952 0.16000 0.16016 0.16296 0.16948 Eigenvalues --- 0.20202 0.26678 0.30754 0.36514 0.36535 Eigenvalues --- 0.36707 0.36742 0.36844 0.36945 0.36945 Eigenvalues --- 0.36946 0.37035 0.38211 0.47561 0.47580 Eigenvalues --- 0.49961 0.57166 Eigenvectors required to have negative eigenvalues: R4 D11 R9 A20 D12 1 0.58751 -0.32301 -0.28603 0.26206 -0.20852 D19 D6 D13 D21 A22 1 -0.20211 -0.18589 -0.17775 -0.16540 -0.15765 RFO step: Lambda0=7.006084682D-06 Lambda=-3.53265219D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.06372992 RMS(Int)= 0.00307004 Iteration 2 RMS(Cart)= 0.00450075 RMS(Int)= 0.00109389 Iteration 3 RMS(Cart)= 0.00001105 RMS(Int)= 0.00109386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04224 0.00169 0.00000 0.00243 0.00243 2.04467 R2 2.04539 0.00252 0.00000 0.00312 0.00312 2.04851 R3 2.61582 0.00061 0.00000 0.00637 0.00637 2.62220 R4 4.27340 0.00559 0.00000 -0.13022 -0.13018 4.14322 R5 2.05324 0.00271 0.00000 0.00298 0.00298 2.05622 R6 2.64539 -0.00639 0.00000 -0.00477 -0.00477 2.64062 R7 2.04634 0.00260 0.00000 0.00314 0.00314 2.04948 R8 2.03730 0.00234 0.00000 0.00355 0.00355 2.04085 R9 3.90695 0.01151 0.00000 -0.03364 -0.03472 3.87223 R10 3.51074 0.03455 0.00000 0.18444 0.18533 3.69607 R11 2.03305 0.00323 0.00000 0.01228 0.01228 2.04533 R12 2.04669 0.00254 0.00000 0.00291 0.00291 2.04960 R13 2.61493 0.00556 0.00000 0.00667 0.00668 2.62161 R14 2.05337 0.00262 0.00000 0.00306 0.00306 2.05643 R15 2.63134 0.00594 0.00000 0.00568 0.00568 2.63702 R16 2.04647 0.00243 0.00000 0.00228 0.00228 2.04875 R17 1.97779 0.00809 0.00000 0.00591 0.00628 1.98407 A1 2.03134 -0.00063 0.00000 -0.01173 -0.01548 2.01586 A2 2.11846 -0.00030 0.00000 -0.01088 -0.01436 2.10411 A3 2.10959 -0.00044 0.00000 -0.00929 -0.01277 2.09682 A4 2.05555 0.00329 0.00000 0.00187 0.00120 2.05675 A5 2.16849 -0.00726 0.00000 -0.01469 -0.01538 2.15312 A6 2.05033 0.00340 0.00000 0.00447 0.00380 2.05412 A7 2.09512 0.00244 0.00000 -0.00411 -0.00528 2.08984 A8 2.10659 -0.00400 0.00000 -0.01292 -0.01362 2.09297 A9 1.80522 -0.01140 0.00000 -0.05260 -0.05258 1.75265 A10 2.01227 -0.00106 0.00000 -0.01442 -0.01606 1.99621 A11 1.43457 -0.00046 0.00000 -0.00693 -0.00724 1.42733 A12 1.80491 0.01953 0.00000 0.13928 0.13955 1.94445 A13 2.02456 -0.00084 0.00000 -0.00744 -0.00969 2.01487 A14 2.13111 -0.00204 0.00000 -0.02310 -0.02517 2.10594 A15 2.09220 0.00071 0.00000 0.00070 -0.00138 2.09082 A16 2.05392 -0.00086 0.00000 0.00028 -0.00023 2.05369 A17 2.18308 0.00088 0.00000 -0.01487 -0.01542 2.16766 A18 2.03474 -0.00010 0.00000 0.00627 0.00575 2.04049 A19 2.09147 -0.00003 0.00000 -0.00651 -0.00798 2.08350 A20 2.15288 0.00126 0.00000 0.00599 0.00452 2.15740 A21 2.02991 -0.00117 0.00000 -0.01211 -0.01359 2.01632 A22 1.50070 -0.01235 0.00000 -0.11025 -0.10835 1.39235 D1 -2.97546 0.00204 0.00000 0.05660 0.05604 -2.91942 D2 0.31235 0.00641 0.00000 0.12488 0.12423 0.43658 D3 -0.07489 -0.00490 0.00000 -0.10410 -0.10345 -0.17834 D4 -3.07027 -0.00053 0.00000 -0.03582 -0.03526 -3.10553 D5 -3.09639 -0.00305 0.00000 -0.02955 -0.02973 -3.12612 D6 -0.36414 -0.01068 0.00000 -0.12161 -0.12132 -0.48547 D7 1.63918 0.00348 0.00000 0.00967 0.00951 1.64868 D8 0.19101 0.00132 0.00000 0.03874 0.03857 0.22958 D9 2.92326 -0.00631 0.00000 -0.05332 -0.05303 2.87023 D10 -1.35660 0.00785 0.00000 0.07796 0.07780 -1.27880 D11 -1.76670 0.00529 0.00000 0.00406 0.00445 -1.76225 D12 2.43728 0.00260 0.00000 0.00840 0.00873 2.44601 D13 0.44330 0.00462 0.00000 0.03060 0.02993 0.47323 D14 -3.00372 0.00756 0.00000 0.05597 0.05566 -2.94806 D15 0.30588 0.00820 0.00000 0.11588 0.11545 0.42133 D16 -0.15588 -0.00136 0.00000 -0.06635 -0.06592 -0.22180 D17 -3.12946 -0.00072 0.00000 -0.00645 -0.00613 -3.13559 D18 3.07225 0.00283 0.00000 -0.01553 -0.01566 3.05658 D19 -0.21790 0.00319 0.00000 -0.12112 -0.12109 -0.33899 D20 0.09701 0.00353 0.00000 0.04428 0.04421 0.14122 D21 3.09005 0.00389 0.00000 -0.06131 -0.06122 3.02883 D22 1.60030 0.00932 0.00000 0.09166 0.09136 1.69165 D23 -1.68501 0.00976 0.00000 -0.01012 -0.01001 -1.69502 Item Value Threshold Converged? Maximum Force 0.034547 0.000450 NO RMS Force 0.007049 0.000300 NO Maximum Displacement 0.202981 0.001800 NO RMS Displacement 0.062487 0.001200 NO Predicted change in Energy=-1.590940D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713125 -1.350401 0.559918 2 1 0 -0.333563 -1.207871 1.563078 3 1 0 -0.867914 -2.380996 0.261546 4 6 0 -1.388702 -0.327749 -0.090644 5 1 0 -1.932117 -0.575744 -1.000135 6 6 0 -1.209047 1.024984 0.210082 7 1 0 -1.779167 1.775667 -0.326258 8 1 0 -0.907397 1.320364 1.204111 9 6 0 1.177922 -1.009039 -0.495767 10 1 0 0.660482 -1.102078 -1.441846 11 1 0 1.775973 -1.866033 -0.205502 12 6 0 1.460370 0.240684 0.036218 13 1 0 2.137310 0.286455 0.887025 14 6 0 0.747810 1.401513 -0.267127 15 1 0 0.984679 2.322337 0.253796 16 1 0 0.142892 1.506259 -1.118859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081995 0.000000 3 H 1.084026 1.831868 0.000000 4 C 1.387606 2.150054 2.147343 0.000000 5 H 2.125982 3.086264 2.446079 1.088107 0.000000 6 C 2.451689 2.753673 3.423408 1.397354 2.133023 7 H 3.419656 3.815870 4.295782 2.152286 2.450844 8 H 2.754216 2.617273 3.819692 2.150423 3.082852 9 C 2.192500 2.561828 2.577058 2.686231 3.180326 10 H 2.440393 3.166842 2.621673 2.573808 2.682108 11 H 2.654686 2.830406 2.733763 3.520607 4.005773 12 C 2.744065 2.765468 3.513529 2.907992 3.639993 13 H 3.303222 2.965682 4.066680 3.710234 4.567822 14 C 3.223564 3.365696 4.146979 2.754301 3.410111 15 H 4.057740 3.989280 5.055047 3.574148 4.298711 16 H 3.422215 3.845295 4.247116 2.601267 2.941852 6 7 8 9 10 6 C 0.000000 7 H 1.084537 0.000000 8 H 1.079970 1.819151 0.000000 9 C 3.214513 4.065427 3.558687 0.000000 10 H 3.278475 3.934189 3.915042 1.082343 0.000000 11 H 4.176247 5.090735 4.397796 1.084600 1.832074 12 C 2.787677 3.603077 2.852368 1.387297 2.151163 13 H 3.493105 4.362178 3.231061 2.123874 3.087504 14 C 2.049096 2.555211 2.216041 2.459275 2.766868 15 H 2.549014 2.876484 2.342435 3.420125 3.834961 16 H 1.955875 2.096452 2.556140 2.790386 2.678738 11 12 13 14 15 11 H 0.000000 12 C 2.143896 0.000000 13 H 2.440775 1.088217 0.000000 14 C 3.426043 1.395451 2.122765 0.000000 15 H 4.287137 2.146369 2.423707 1.084152 0.000000 16 H 3.856621 2.161395 3.080453 1.049926 1.805206 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986485 -1.227762 0.421972 2 1 0 -0.713149 -1.169927 1.467274 3 1 0 -1.264305 -2.213289 0.066074 4 6 0 -1.409226 -0.095850 -0.260316 5 1 0 -1.871061 -0.233389 -1.235902 6 6 0 -1.056642 1.203480 0.113882 7 1 0 -1.432595 2.047586 -0.453891 8 1 0 -0.834523 1.424877 1.147314 9 6 0 1.048161 -1.172638 -0.393033 10 1 0 0.640580 -1.160671 -1.395630 11 1 0 1.464475 -2.120823 -0.070564 12 6 0 1.457373 0.003500 0.218389 13 1 0 2.025353 -0.078733 1.142971 14 6 0 0.978201 1.270204 -0.117971 15 1 0 1.292334 2.129392 0.463838 16 1 0 0.504603 1.489375 -1.029021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5028689 3.8384834 2.3730187 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9079287387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.18D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994280 0.003082 0.007567 -0.106491 Ang= 12.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.534216235 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0094 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 0.005242479 0.001424057 -0.009206828 2 1 0.001418379 0.000035861 0.001867682 3 1 -0.002436257 -0.002056821 0.001340425 4 6 -0.016071743 0.000447633 0.007840334 5 1 0.001460955 -0.000403533 -0.002768971 6 6 -0.001384944 -0.007219786 0.021307161 7 1 0.000275921 0.001680197 -0.001831073 8 1 -0.010768784 -0.001012356 0.007157174 9 6 -0.005511566 -0.001215611 0.005282570 10 1 0.003811935 -0.000507917 -0.002708242 11 1 0.000959444 -0.001694351 -0.000249258 12 6 0.007775365 0.005466130 -0.003631904 13 1 0.000367419 -0.000498657 0.001451919 14 6 0.001854728 -0.004181704 0.008989139 15 1 0.000001094 0.002147093 0.000085039 16 1 0.013005575 0.007589764 -0.034925167 ------------------------------------------------------------------- Cartesian Forces: Max 0.034925167 RMS 0.007757799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.027010421 RMS 0.005394277 Search for a saddle point. Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.12693 0.00402 0.01606 0.01975 0.02269 Eigenvalues --- 0.02287 0.02371 0.02699 0.03261 0.04177 Eigenvalues --- 0.05272 0.06484 0.07391 0.08743 0.11689 Eigenvalues --- 0.12862 0.15360 0.15719 0.15801 0.15816 Eigenvalues --- 0.15977 0.16003 0.16058 0.16260 0.17332 Eigenvalues --- 0.20131 0.27363 0.31412 0.36517 0.36535 Eigenvalues --- 0.36721 0.36749 0.36872 0.36945 0.36945 Eigenvalues --- 0.36946 0.37054 0.38299 0.47570 0.47601 Eigenvalues --- 0.50060 0.57420 Eigenvectors required to have negative eigenvalues: R4 D11 R9 D19 A20 1 0.47564 -0.32926 -0.30478 -0.26912 0.24982 D6 D12 A22 D21 D13 1 -0.24382 -0.20776 -0.20204 -0.20051 -0.15885 RFO step: Lambda0=3.247537519D-03 Lambda=-2.06814387D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.05550137 RMS(Int)= 0.00300849 Iteration 2 RMS(Cart)= 0.00300897 RMS(Int)= 0.00071211 Iteration 3 RMS(Cart)= 0.00001685 RMS(Int)= 0.00071198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04467 0.00223 0.00000 0.00209 0.00209 2.04677 R2 2.04851 0.00194 0.00000 0.00351 0.00351 2.05202 R3 2.62220 -0.00013 0.00000 0.02207 0.02209 2.64428 R4 4.14322 0.00213 0.00000 -0.19916 -0.19901 3.94422 R5 2.05622 0.00168 0.00000 0.00273 0.00273 2.05895 R6 2.64062 0.00176 0.00000 -0.01000 -0.01002 2.63060 R7 2.04948 0.00192 0.00000 0.00377 0.00377 2.05324 R8 2.04085 0.00331 0.00000 0.00822 0.00822 2.04907 R9 3.87223 0.00644 0.00000 0.08577 0.08541 3.95764 R10 3.69607 0.02701 0.00000 0.17981 0.17998 3.87605 R11 2.04533 0.00059 0.00000 -0.00049 -0.00049 2.04484 R12 2.04960 0.00180 0.00000 0.00285 0.00285 2.05245 R13 2.62161 0.00260 0.00000 0.02479 0.02481 2.64642 R14 2.05643 0.00134 0.00000 0.00183 0.00183 2.05827 R15 2.63702 0.00206 0.00000 -0.01094 -0.01097 2.62605 R16 2.04875 0.00187 0.00000 0.00336 0.00336 2.05211 R17 1.98407 0.01044 0.00000 0.02154 0.02164 2.00571 A1 2.01586 -0.00055 0.00000 -0.01749 -0.02005 1.99581 A2 2.10411 0.00047 0.00000 -0.00746 -0.00970 2.09441 A3 2.09682 -0.00053 0.00000 -0.01841 -0.02066 2.07616 A4 2.05675 -0.00244 0.00000 -0.00404 -0.00427 2.05248 A5 2.15312 0.00252 0.00000 -0.01189 -0.01223 2.14089 A6 2.05412 -0.00077 0.00000 0.00817 0.00791 2.06204 A7 2.08984 -0.00480 0.00000 -0.00549 -0.00541 2.08443 A8 2.09297 0.00218 0.00000 -0.00386 -0.00365 2.08933 A9 1.75265 -0.00323 0.00000 -0.03856 -0.03893 1.71372 A10 1.99621 -0.00037 0.00000 0.00022 -0.00022 1.99599 A11 1.42733 -0.00042 0.00000 0.01811 0.01814 1.44547 A12 1.94445 0.00862 0.00000 0.04240 0.04246 1.98691 A13 2.01487 -0.00127 0.00000 -0.01949 -0.02151 1.99336 A14 2.10594 -0.00019 0.00000 -0.01185 -0.01362 2.09232 A15 2.09082 0.00008 0.00000 -0.00884 -0.01061 2.08021 A16 2.05369 -0.00195 0.00000 0.00323 0.00281 2.05650 A17 2.16766 0.00295 0.00000 -0.02653 -0.02708 2.14058 A18 2.04049 -0.00145 0.00000 0.01281 0.01236 2.05285 A19 2.08350 -0.00483 0.00000 0.01618 0.01619 2.09969 A20 2.15740 0.01197 0.00000 -0.00923 -0.00930 2.14810 A21 2.01632 -0.00696 0.00000 -0.00280 -0.00287 2.01345 A22 1.39235 -0.01098 0.00000 -0.04126 -0.04093 1.35142 D1 -2.91942 -0.00252 0.00000 0.04464 0.04417 -2.87525 D2 0.43658 0.00138 0.00000 0.08633 0.08573 0.52231 D3 -0.17834 -0.00439 0.00000 -0.08436 -0.08376 -0.26210 D4 -3.10553 -0.00049 0.00000 -0.04267 -0.04220 3.13546 D5 -3.12612 -0.00360 0.00000 -0.03352 -0.03369 3.12338 D6 -0.48547 -0.01041 0.00000 -0.05392 -0.05400 -0.53947 D7 1.64868 -0.00059 0.00000 -0.03210 -0.03224 1.61644 D8 0.22958 0.00049 0.00000 0.00951 0.00950 0.23908 D9 2.87023 -0.00633 0.00000 -0.01089 -0.01081 2.85942 D10 -1.27880 0.00350 0.00000 0.01093 0.01094 -1.26786 D11 -1.76225 -0.00987 0.00000 -0.03438 -0.03409 -1.79635 D12 2.44601 -0.00513 0.00000 -0.03360 -0.03314 2.41288 D13 0.47323 -0.00466 0.00000 -0.04085 -0.04144 0.43179 D14 -2.94806 0.00257 0.00000 0.08910 0.08873 -2.85933 D15 0.42133 0.00517 0.00000 0.14238 0.14189 0.56322 D16 -0.22180 -0.00153 0.00000 -0.02657 -0.02609 -0.24789 D17 -3.13559 0.00107 0.00000 0.02671 0.02707 -3.10852 D18 3.05658 -0.00151 0.00000 -0.02349 -0.02375 3.03283 D19 -0.33899 -0.00175 0.00000 -0.00377 -0.00385 -0.34283 D20 0.14122 0.00114 0.00000 0.03051 0.03043 0.17165 D21 3.02883 0.00090 0.00000 0.05024 0.05033 3.07916 D22 1.69165 0.00039 0.00000 -0.00833 -0.00867 1.68299 D23 -1.69502 0.00031 0.00000 0.01329 0.01295 -1.68207 Item Value Threshold Converged? Maximum Force 0.027010 0.000450 NO RMS Force 0.005394 0.000300 NO Maximum Displacement 0.172754 0.001800 NO RMS Displacement 0.055617 0.001200 NO Predicted change in Energy=-8.167047D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656985 -1.343455 0.535714 2 1 0 -0.308753 -1.225704 1.554527 3 1 0 -0.845627 -2.372006 0.243071 4 6 0 -1.389063 -0.319895 -0.076176 5 1 0 -1.933463 -0.564191 -0.987807 6 6 0 -1.215258 1.023433 0.244869 7 1 0 -1.800255 1.776729 -0.275582 8 1 0 -0.920762 1.301852 1.250605 9 6 0 1.131221 -1.009162 -0.487480 10 1 0 0.744410 -1.087577 -1.495018 11 1 0 1.684556 -1.882076 -0.153606 12 6 0 1.454488 0.247229 0.039943 13 1 0 2.080585 0.278993 0.930630 14 6 0 0.768647 1.404955 -0.307060 15 1 0 0.983432 2.341529 0.198851 16 1 0 0.179231 1.487694 -1.185845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083102 0.000000 3 H 1.085884 1.822680 0.000000 4 C 1.399293 2.155633 2.146718 0.000000 5 H 2.134892 3.088810 2.442671 1.089551 0.000000 6 C 2.449166 2.756006 3.415499 1.392052 2.134445 7 H 3.420646 3.819487 4.288627 2.145851 2.450493 8 H 2.752871 2.618294 3.810250 2.147026 3.085153 9 C 2.087189 2.508029 2.509776 2.645012 3.136975 10 H 2.480575 3.229235 2.683082 2.674725 2.775283 11 H 2.499617 2.705886 2.607530 3.448700 3.939895 12 C 2.689681 2.751821 3.491731 2.901878 3.632201 13 H 3.206647 2.891764 4.007899 3.662073 4.528127 14 C 3.208809 3.398038 4.144148 2.772026 3.412089 15 H 4.047660 4.028988 5.056167 3.575968 4.284815 16 H 3.417371 3.887196 4.241394 2.637857 2.951767 6 7 8 9 10 6 C 0.000000 7 H 1.086530 0.000000 8 H 1.084320 1.824353 0.000000 9 C 3.189630 4.049647 3.545752 0.000000 10 H 3.365096 4.020771 4.002576 1.082084 0.000000 11 H 4.124280 5.054270 4.347055 1.086108 1.820574 12 C 2.787837 3.610025 2.867010 1.400427 2.154536 13 H 3.447759 4.331176 3.186959 2.138147 3.088146 14 C 2.094294 2.595856 2.300229 2.447850 2.761259 15 H 2.563930 2.879757 2.411030 3.423451 3.832114 16 H 2.051117 2.197837 2.679703 2.761935 2.654626 11 12 13 14 15 11 H 0.000000 12 C 2.150426 0.000000 13 H 2.450025 1.089188 0.000000 14 C 3.415700 1.389646 2.126228 0.000000 15 H 4.295886 2.152495 2.448121 1.085932 0.000000 16 H 3.832345 2.160460 3.091208 1.061376 1.814705 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963978 -1.208449 0.394350 2 1 0 -0.736679 -1.177021 1.452867 3 1 0 -1.296013 -2.178344 0.036302 4 6 0 -1.411745 -0.055277 -0.259654 5 1 0 -1.867228 -0.176737 -1.241949 6 6 0 -1.040814 1.226081 0.138267 7 1 0 -1.406213 2.084691 -0.418347 8 1 0 -0.835042 1.425576 1.184025 9 6 0 0.973564 -1.191732 -0.381543 10 1 0 0.714319 -1.177580 -1.432018 11 1 0 1.310854 -2.158386 -0.018987 12 6 0 1.447372 -0.027487 0.235899 13 1 0 1.946686 -0.129574 1.198497 14 6 0 1.034299 1.243806 -0.143973 15 1 0 1.347198 2.114365 0.424770 16 1 0 0.589940 1.451358 -1.085242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5014663 3.8923238 2.3980711 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2194564484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.21D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.000957 0.001547 0.012220 Ang= -1.42 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.542262726 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009524094 -0.000471183 -0.014823028 2 1 0.001994385 0.000772301 0.001614851 3 1 -0.001855295 -0.001624689 0.001274576 4 6 -0.014603976 0.006066850 0.006542033 5 1 0.001808042 0.000174770 -0.001771552 6 6 -0.008721910 -0.009627481 0.018230307 7 1 0.001332476 0.001382578 -0.001307632 8 1 -0.006286125 -0.000829136 0.002623339 9 6 -0.007336421 -0.005981917 0.013902935 10 1 -0.001391164 -0.000458970 -0.002077099 11 1 0.003411609 -0.000310161 -0.001870017 12 6 0.005780933 0.009434042 -0.004492777 13 1 -0.000100090 -0.000145510 0.000644008 14 6 0.002713149 -0.004063418 0.006508749 15 1 0.000969695 0.000893149 -0.000629091 16 1 0.012760597 0.004788774 -0.024369602 ------------------------------------------------------------------- Cartesian Forces: Max 0.024369602 RMS 0.007179398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021953164 RMS 0.006301595 Search for a saddle point. Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12087 -0.01871 0.01604 0.02012 0.02276 Eigenvalues --- 0.02315 0.02487 0.02931 0.03436 0.04501 Eigenvalues --- 0.05592 0.06546 0.07531 0.08347 0.11574 Eigenvalues --- 0.12925 0.15323 0.15684 0.15720 0.15778 Eigenvalues --- 0.15978 0.16008 0.16071 0.16248 0.17344 Eigenvalues --- 0.20186 0.28734 0.31686 0.36514 0.36535 Eigenvalues --- 0.36724 0.36758 0.36869 0.36945 0.36945 Eigenvalues --- 0.36946 0.37126 0.38276 0.47589 0.47604 Eigenvalues --- 0.50073 0.57387 Eigenvectors required to have negative eigenvalues: D11 R4 D19 D6 R9 1 0.36622 -0.32581 0.28885 0.28426 0.25904 D12 A20 A22 D13 R10 1 0.24437 -0.24416 0.22540 0.20224 -0.19605 RFO step: Lambda0=7.074462585D-03 Lambda=-3.28355816D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.04649644 RMS(Int)= 0.00130467 Iteration 2 RMS(Cart)= 0.00177638 RMS(Int)= 0.00057201 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00057201 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04677 0.00224 0.00000 0.00150 0.00150 2.04827 R2 2.05202 0.00152 0.00000 0.00270 0.00270 2.05473 R3 2.64428 0.00025 0.00000 0.03222 0.03220 2.67649 R4 3.94422 -0.00473 0.00000 -0.20385 -0.20391 3.74031 R5 2.05895 0.00054 0.00000 0.00022 0.00022 2.05918 R6 2.63060 -0.00200 0.00000 -0.02398 -0.02397 2.60662 R7 2.05324 0.00087 0.00000 0.00154 0.00154 2.05479 R8 2.04907 0.00051 0.00000 0.00006 0.00006 2.04913 R9 3.95764 0.01170 0.00000 0.16841 0.16856 4.12621 R10 3.87605 0.01537 0.00000 0.08453 0.08445 3.96050 R11 2.04484 0.00246 0.00000 0.00054 0.00054 2.04539 R12 2.05245 0.00141 0.00000 0.00244 0.00244 2.05488 R13 2.64642 0.00279 0.00000 0.03275 0.03274 2.67917 R14 2.05827 0.00047 0.00000 0.00035 0.00035 2.05862 R15 2.62605 0.00039 0.00000 -0.02403 -0.02402 2.60203 R16 2.05211 0.00067 0.00000 0.00081 0.00081 2.05293 R17 2.00571 0.00907 0.00000 0.01911 0.01906 2.02478 A1 1.99581 -0.00020 0.00000 -0.01749 -0.01923 1.97658 A2 2.09441 -0.00003 0.00000 -0.01277 -0.01420 2.08021 A3 2.07616 -0.00008 0.00000 -0.01614 -0.01758 2.05858 A4 2.05248 -0.00455 0.00000 -0.00572 -0.00581 2.04668 A5 2.14089 0.00655 0.00000 -0.00465 -0.00471 2.13618 A6 2.06204 -0.00286 0.00000 0.00486 0.00474 2.06677 A7 2.08443 -0.00789 0.00000 0.00129 0.00126 2.08569 A8 2.08933 0.00761 0.00000 0.01626 0.01522 2.10455 A9 1.71372 -0.00678 0.00000 -0.05021 -0.05031 1.66341 A10 1.99599 -0.00085 0.00000 0.00491 0.00480 2.00079 A11 1.44547 0.00244 0.00000 0.03580 0.03594 1.48141 A12 1.98691 0.00435 0.00000 -0.02548 -0.02565 1.96126 A13 1.99336 -0.00027 0.00000 -0.01862 -0.02050 1.97287 A14 2.09232 0.00044 0.00000 -0.00687 -0.00841 2.08391 A15 2.08021 -0.00140 0.00000 -0.02294 -0.02449 2.05573 A16 2.05650 -0.00667 0.00000 -0.00903 -0.00906 2.04745 A17 2.14058 0.01103 0.00000 -0.00298 -0.00296 2.13762 A18 2.05285 -0.00466 0.00000 0.00882 0.00876 2.06162 A19 2.09969 -0.01051 0.00000 0.01039 0.01024 2.10993 A20 2.14810 0.02195 0.00000 -0.00035 -0.00046 2.14764 A21 2.01345 -0.01202 0.00000 -0.00415 -0.00429 2.00915 A22 1.35142 -0.00226 0.00000 0.04660 0.04645 1.39786 D1 -2.87525 -0.00353 0.00000 0.03449 0.03412 -2.84113 D2 0.52231 0.00086 0.00000 0.05869 0.05820 0.58050 D3 -0.26210 -0.00424 0.00000 -0.06764 -0.06715 -0.32925 D4 3.13546 0.00015 0.00000 -0.04345 -0.04308 3.09239 D5 3.12338 -0.00569 0.00000 -0.04487 -0.04496 3.07842 D6 -0.53947 -0.00835 0.00000 0.00435 0.00444 -0.53503 D7 1.61644 -0.00389 0.00000 -0.05837 -0.05834 1.55810 D8 0.23908 -0.00105 0.00000 -0.01907 -0.01914 0.21994 D9 2.85942 -0.00371 0.00000 0.03014 0.03026 2.88967 D10 -1.26786 0.00076 0.00000 -0.03257 -0.03252 -1.30038 D11 -1.79635 -0.01649 0.00000 -0.00781 -0.00882 -1.80517 D12 2.41288 -0.00916 0.00000 -0.01576 -0.01570 2.39718 D13 0.43179 -0.00952 0.00000 -0.03503 -0.03415 0.39765 D14 -2.85933 -0.00159 0.00000 0.06801 0.06759 -2.79174 D15 0.56322 0.00054 0.00000 0.07982 0.07930 0.64252 D16 -0.24789 -0.00423 0.00000 -0.03860 -0.03809 -0.28597 D17 -3.10852 -0.00210 0.00000 -0.02680 -0.02638 -3.13490 D18 3.03283 -0.00321 0.00000 -0.01447 -0.01448 3.01836 D19 -0.34283 -0.00796 0.00000 0.01600 0.01604 -0.32679 D20 0.17165 -0.00077 0.00000 0.00002 0.00004 0.17169 D21 3.07916 -0.00552 0.00000 0.03049 0.03056 3.10972 D22 1.68299 0.00029 0.00000 -0.02263 -0.02241 1.66058 D23 -1.68207 -0.00434 0.00000 0.00823 0.00827 -1.67380 Item Value Threshold Converged? Maximum Force 0.021953 0.000450 NO RMS Force 0.006302 0.000300 NO Maximum Displacement 0.123293 0.001800 NO RMS Displacement 0.047378 0.001200 NO Predicted change in Energy=-7.027309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615664 -1.324626 0.484360 2 1 0 -0.287208 -1.232773 1.513200 3 1 0 -0.821368 -2.350774 0.189471 4 6 0 -1.412890 -0.299172 -0.080335 5 1 0 -1.960878 -0.537491 -0.991539 6 6 0 -1.269446 1.026808 0.271590 7 1 0 -1.865499 1.782559 -0.234262 8 1 0 -0.943928 1.300768 1.268987 9 6 0 1.106904 -1.030135 -0.444942 10 1 0 0.764325 -1.130985 -1.466704 11 1 0 1.684609 -1.885736 -0.103419 12 6 0 1.469816 0.250100 0.044260 13 1 0 2.109331 0.285593 0.925452 14 6 0 0.799997 1.397243 -0.318180 15 1 0 1.024547 2.347970 0.157086 16 1 0 0.173759 1.458999 -1.185387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083897 0.000000 3 H 1.087315 1.813150 0.000000 4 C 1.416335 2.162897 2.152153 0.000000 5 H 2.146500 3.091651 2.445661 1.089670 0.000000 6 C 2.449887 2.759002 3.408163 1.379366 2.126171 7 H 3.425362 3.825814 4.284179 2.135919 2.442375 8 H 2.759727 2.628641 3.809742 2.144855 3.085995 9 C 1.979285 2.412246 2.421736 2.648888 3.154799 10 H 2.397607 3.161631 2.597157 2.711862 2.829267 11 H 2.439587 2.632087 2.565535 3.480261 3.986991 12 C 2.650034 2.728338 3.469173 2.937212 3.669175 13 H 3.195773 2.897288 4.010124 3.709392 4.573721 14 C 3.171236 3.384221 4.115114 2.798439 3.437884 15 H 4.035513 4.047402 5.048430 3.606220 4.307899 16 H 3.340631 3.839336 4.170717 2.613381 2.929203 6 7 8 9 10 6 C 0.000000 7 H 1.087347 0.000000 8 H 1.084351 1.827887 0.000000 9 C 3.223581 4.097659 3.546347 0.000000 10 H 3.437144 4.113833 4.039252 1.082372 0.000000 11 H 4.165332 5.106542 4.352760 1.087398 1.809729 12 C 2.856311 3.681077 2.903449 1.417754 2.165208 13 H 3.520379 4.402853 3.235890 2.148017 3.088388 14 C 2.183494 2.694509 2.360017 2.449984 2.777106 15 H 2.649714 2.970725 2.491555 3.432319 3.848056 16 H 2.095808 2.273301 2.701520 2.759494 2.671315 11 12 13 14 15 11 H 0.000000 12 C 2.151684 0.000000 13 H 2.440007 1.089375 0.000000 14 C 3.406848 1.376937 2.120552 0.000000 15 H 4.292762 2.147569 2.453679 1.086362 0.000000 16 H 3.826301 2.157136 3.094990 1.071465 1.821083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646019 -1.355683 0.368284 2 1 0 -0.436625 -1.296678 1.430124 3 1 0 -0.795938 -2.373461 0.016284 4 6 0 -1.396418 -0.323505 -0.246138 5 1 0 -1.834003 -0.536937 -1.220995 6 6 0 -1.321009 0.990681 0.166025 7 1 0 -1.872472 1.754583 -0.376807 8 1 0 -1.114833 1.232762 1.202705 9 6 0 1.163090 -0.997777 -0.350466 10 1 0 0.939062 -1.066272 -1.407182 11 1 0 1.716784 -1.855636 0.023612 12 6 0 1.442155 0.269293 0.221096 13 1 0 1.978274 0.282729 1.169322 14 6 0 0.793178 1.417675 -0.173878 15 1 0 0.943237 2.353696 0.356714 16 1 0 0.266650 1.501109 -1.103310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5294345 3.8542558 2.3751153 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9092548919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994863 0.002817 -0.005466 -0.101039 Ang= 11.62 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.549401148 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0098 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 0.022195877 -0.003616235 -0.015753815 2 1 -0.000845797 0.000698636 0.002803511 3 1 -0.002866352 -0.001406527 0.001903333 4 6 -0.010375404 0.009098353 0.005269952 5 1 0.001468335 0.000485895 -0.001598073 6 6 -0.018670586 -0.013156160 0.016292810 7 1 0.002281471 0.001644094 -0.001484060 8 1 -0.002339684 -0.000591517 0.000935271 9 6 -0.020331441 -0.009393339 0.015906540 10 1 0.000553755 0.000770698 -0.003633676 11 1 0.002795344 -0.000470318 -0.001654084 12 6 0.001738955 0.012913210 -0.003015054 13 1 0.000174954 0.000511012 0.000370493 14 6 0.010656053 -0.000792539 -0.001139830 15 1 0.000713368 0.000419238 0.000283671 16 1 0.012851149 0.002885499 -0.015486989 ------------------------------------------------------------------- Cartesian Forces: Max 0.022195877 RMS 0.008281812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016370903 RMS 0.004719871 Search for a saddle point. Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.13670 -0.01603 0.01660 0.02026 0.02279 Eigenvalues --- 0.02326 0.02637 0.03221 0.03666 0.04797 Eigenvalues --- 0.05460 0.06677 0.07517 0.08155 0.11614 Eigenvalues --- 0.12769 0.15406 0.15661 0.15689 0.15783 Eigenvalues --- 0.15986 0.16013 0.16080 0.16380 0.17339 Eigenvalues --- 0.20263 0.28931 0.31625 0.36516 0.36535 Eigenvalues --- 0.36739 0.36759 0.36871 0.36945 0.36945 Eigenvalues --- 0.36946 0.37132 0.38429 0.47596 0.47605 Eigenvalues --- 0.50180 0.57504 Eigenvectors required to have negative eigenvalues: R4 D11 R9 D19 D6 1 -0.42432 0.33242 0.30573 0.27817 0.27092 A20 D12 A22 D13 A12 1 -0.24433 0.21790 0.21784 0.18814 -0.18419 RFO step: Lambda0=2.330444422D-04 Lambda=-3.84348412D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.07864306 RMS(Int)= 0.00370872 Iteration 2 RMS(Cart)= 0.00502469 RMS(Int)= 0.00086141 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00086140 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00086140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04827 0.00246 0.00000 0.00675 0.00675 2.05502 R2 2.05473 0.00135 0.00000 0.00414 0.00414 2.05886 R3 2.67649 0.00641 0.00000 0.03611 0.03622 2.71271 R4 3.74031 -0.01394 0.00000 -0.21574 -0.21531 3.52500 R5 2.05918 0.00049 0.00000 0.00095 0.00095 2.06012 R6 2.60662 -0.00258 0.00000 -0.02623 -0.02629 2.58033 R7 2.05479 0.00058 0.00000 0.00146 0.00146 2.05625 R8 2.04913 0.00000 0.00000 0.00019 0.00019 2.04932 R9 4.12621 0.01197 0.00000 0.09268 0.09225 4.21845 R10 3.96050 0.01637 0.00000 0.15634 0.15633 4.11683 R11 2.04539 0.00318 0.00000 0.00609 0.00609 2.05148 R12 2.05488 0.00134 0.00000 0.00382 0.00382 2.05870 R13 2.67917 0.00616 0.00000 0.03888 0.03901 2.71817 R14 2.05862 0.00042 0.00000 0.00047 0.00047 2.05909 R15 2.60203 -0.00639 0.00000 -0.02571 -0.02578 2.57626 R16 2.05293 0.00064 0.00000 0.00146 0.00146 2.05439 R17 2.02478 0.00117 0.00000 0.00518 0.00522 2.03000 A1 1.97658 0.00034 0.00000 -0.01507 -0.01769 1.95889 A2 2.08021 -0.00222 0.00000 -0.02772 -0.02970 2.05051 A3 2.05858 -0.00081 0.00000 -0.02236 -0.02435 2.03423 A4 2.04668 -0.00371 0.00000 -0.00995 -0.01013 2.03655 A5 2.13618 0.00669 0.00000 0.00452 0.00396 2.14014 A6 2.06677 -0.00336 0.00000 -0.00502 -0.00516 2.06162 A7 2.08569 -0.00374 0.00000 -0.00691 -0.00677 2.07892 A8 2.10455 0.00406 0.00000 0.01416 0.01424 2.11878 A9 1.66341 -0.00124 0.00000 -0.02357 -0.02470 1.63870 A10 2.00079 -0.00037 0.00000 -0.00365 -0.00373 1.99707 A11 1.48141 -0.00129 0.00000 0.00201 0.00251 1.48392 A12 1.96126 0.00142 0.00000 0.01182 0.01220 1.97346 A13 1.97287 0.00033 0.00000 -0.02038 -0.02343 1.94944 A14 2.08391 -0.00242 0.00000 -0.02873 -0.03101 2.05290 A15 2.05573 -0.00053 0.00000 -0.02235 -0.02465 2.03108 A16 2.04745 -0.00162 0.00000 -0.00645 -0.00646 2.04099 A17 2.13762 0.00256 0.00000 0.00040 -0.00002 2.13759 A18 2.06162 -0.00146 0.00000 -0.00054 -0.00049 2.06113 A19 2.10993 -0.00422 0.00000 -0.00740 -0.00718 2.10275 A20 2.14764 0.00904 0.00000 0.02044 0.02021 2.16785 A21 2.00915 -0.00473 0.00000 -0.01427 -0.01422 1.99493 A22 1.39786 -0.00143 0.00000 -0.02396 -0.02421 1.37365 D1 -2.84113 0.00009 0.00000 0.04212 0.04132 -2.79981 D2 0.58050 0.00228 0.00000 0.08571 0.08500 0.66550 D3 -0.32925 -0.00428 0.00000 -0.07208 -0.07137 -0.40062 D4 3.09239 -0.00209 0.00000 -0.02849 -0.02769 3.06470 D5 3.07842 -0.00331 0.00000 -0.04179 -0.04212 3.03630 D6 -0.53503 -0.00356 0.00000 -0.03413 -0.03407 -0.56910 D7 1.55810 -0.00089 0.00000 -0.03041 -0.03088 1.52721 D8 0.21994 -0.00107 0.00000 0.00301 0.00288 0.22282 D9 2.88967 -0.00132 0.00000 0.01067 0.01093 2.90060 D10 -1.30038 0.00135 0.00000 0.01439 0.01412 -1.28627 D11 -1.80517 -0.00979 0.00000 -0.05457 -0.05404 -1.85920 D12 2.39718 -0.00602 0.00000 -0.04893 -0.04874 2.34844 D13 0.39765 -0.00521 0.00000 -0.04686 -0.04688 0.35077 D14 -2.79174 0.00027 0.00000 0.05940 0.05842 -2.73332 D15 0.64252 0.00257 0.00000 0.08536 0.08455 0.72707 D16 -0.28597 -0.00393 0.00000 -0.06614 -0.06533 -0.35131 D17 -3.13490 -0.00164 0.00000 -0.04019 -0.03921 3.10908 D18 3.01836 -0.00431 0.00000 -0.02508 -0.02558 2.99278 D19 -0.32679 -0.00433 0.00000 -0.03425 -0.03445 -0.36124 D20 0.17169 -0.00198 0.00000 0.00202 0.00178 0.17347 D21 3.10972 -0.00200 0.00000 -0.00716 -0.00709 3.10263 D22 1.66058 -0.00656 0.00000 -0.03029 -0.03141 1.62917 D23 -1.67380 -0.00665 0.00000 -0.03853 -0.03933 -1.71313 Item Value Threshold Converged? Maximum Force 0.016371 0.000450 NO RMS Force 0.004720 0.000300 NO Maximum Displacement 0.212395 0.001800 NO RMS Displacement 0.079072 0.001200 NO Predicted change in Energy=-1.229044D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598249 -1.353934 0.404818 2 1 0 -0.288918 -1.320213 1.446819 3 1 0 -0.863133 -2.361438 0.085773 4 6 0 -1.433877 -0.289000 -0.073003 5 1 0 -2.000602 -0.482475 -0.983971 6 6 0 -1.269010 1.008521 0.319071 7 1 0 -1.868752 1.784357 -0.152515 8 1 0 -0.915089 1.257632 1.313417 9 6 0 1.074640 -1.035211 -0.356352 10 1 0 0.783411 -1.181333 -1.391898 11 1 0 1.689220 -1.857196 0.008975 12 6 0 1.473252 0.287584 0.044028 13 1 0 2.116236 0.365415 0.920268 14 6 0 0.815996 1.407379 -0.371485 15 1 0 1.055028 2.377766 0.056389 16 1 0 0.186254 1.450494 -1.240698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087470 0.000000 3 H 1.089504 1.807297 0.000000 4 C 1.435504 2.164300 2.155449 0.000000 5 H 2.157491 3.088755 2.443091 1.090170 0.000000 6 C 2.457329 2.766839 3.402321 1.365453 2.110974 7 H 3.431278 3.833027 4.272665 2.119964 2.418104 8 H 2.783203 2.656157 3.821974 2.140881 3.079659 9 C 1.865348 2.278584 2.389418 2.632447 3.186932 10 H 2.273096 3.037679 2.507443 2.729855 2.899231 11 H 2.375391 2.503753 2.602819 3.495668 4.060860 12 C 2.667559 2.767323 3.532387 2.966066 3.703705 13 H 3.254270 2.983850 4.124167 3.744082 4.614476 14 C 3.198059 3.459309 4.151210 2.833500 3.446724 15 H 4.096378 4.173073 5.112755 3.650073 4.312795 16 H 3.344845 3.889133 4.170320 2.648429 2.929952 6 7 8 9 10 6 C 0.000000 7 H 1.088120 0.000000 8 H 1.084453 1.826436 0.000000 9 C 3.182096 4.081062 3.464719 0.000000 10 H 3.454752 4.167176 4.018978 1.085597 0.000000 11 H 4.130329 5.093737 4.264522 1.089418 1.799923 12 C 2.848754 3.667145 2.873415 1.438396 2.166906 13 H 3.497844 4.363988 3.184266 2.162506 3.084633 14 C 2.232309 2.719914 2.420325 2.456292 2.782757 15 H 2.710164 2.990697 2.591560 3.437899 3.852077 16 H 2.178535 2.349182 2.788127 2.783887 2.702957 11 12 13 14 15 11 H 0.000000 12 C 2.155911 0.000000 13 H 2.439835 1.089625 0.000000 14 C 3.400694 1.363296 2.108302 0.000000 15 H 4.282447 2.131648 2.433517 1.087135 0.000000 16 H 3.842057 2.158528 3.093865 1.074228 1.815774 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878729 -1.232533 0.289776 2 1 0 -0.683627 -1.276266 1.358707 3 1 0 -1.283794 -2.168290 -0.094020 4 6 0 -1.452645 -0.023773 -0.230024 5 1 0 -1.942334 -0.092642 -1.201586 6 6 0 -1.101273 1.213901 0.227320 7 1 0 -1.497114 2.095285 -0.273157 8 1 0 -0.818736 1.374686 1.261903 9 6 0 0.896932 -1.209795 -0.281219 10 1 0 0.698657 -1.279982 -1.346246 11 1 0 1.310562 -2.137172 0.113385 12 6 0 1.480475 0.009880 0.209548 13 1 0 2.027752 -0.048173 1.149974 14 6 0 1.084022 1.238778 -0.227731 15 1 0 1.445308 2.140639 0.260104 16 1 0 0.570632 1.413165 -1.155085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5364333 3.8630779 2.3570096 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9603971607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.50D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995021 -0.002283 -0.003884 0.099566 Ang= -11.44 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.558970469 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0098 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 0.031638036 0.003447000 -0.003916547 2 1 -0.006776733 -0.001081958 0.003874373 3 1 0.000200200 -0.000754434 0.000679142 4 6 -0.004508347 0.004563786 -0.000175064 5 1 0.000821322 0.000392915 -0.001281745 6 6 -0.025704636 -0.007163520 0.016091366 7 1 0.001897612 0.001694349 -0.000804097 8 1 0.001119737 -0.000486776 -0.000247366 9 6 -0.028422754 -0.012265162 0.004856836 10 1 0.006204643 0.001499472 -0.004785951 11 1 0.001513514 -0.000412172 -0.001090979 12 6 -0.001763204 0.004290503 0.000535399 13 1 0.000620901 0.000663724 -0.000059465 14 6 0.013496169 0.005372352 -0.003187948 15 1 0.000541143 0.000607222 0.000729284 16 1 0.009122398 -0.000367301 -0.011217239 ------------------------------------------------------------------- Cartesian Forces: Max 0.031638036 RMS 0.008681903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.025318073 RMS 0.007998248 Search for a saddle point. Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19216 -0.00404 0.01892 0.02062 0.02293 Eigenvalues --- 0.02359 0.02792 0.03498 0.04324 0.05057 Eigenvalues --- 0.05931 0.06763 0.07967 0.08933 0.11599 Eigenvalues --- 0.12802 0.15418 0.15600 0.15686 0.15817 Eigenvalues --- 0.16010 0.16033 0.16211 0.16617 0.17567 Eigenvalues --- 0.20376 0.30019 0.35890 0.36524 0.36535 Eigenvalues --- 0.36747 0.36759 0.36938 0.36945 0.36946 Eigenvalues --- 0.36950 0.38137 0.40012 0.47596 0.47640 Eigenvalues --- 0.50656 0.58087 Eigenvectors required to have negative eigenvalues: R4 R9 A20 D11 D19 1 0.65736 -0.34343 0.23709 -0.22771 -0.17709 D6 R10 D9 A21 D14 1 -0.17411 -0.14065 -0.14057 -0.13087 -0.12710 RFO step: Lambda0=1.061771921D-02 Lambda=-2.00251655D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.05618481 RMS(Int)= 0.00245146 Iteration 2 RMS(Cart)= 0.00271989 RMS(Int)= 0.00099722 Iteration 3 RMS(Cart)= 0.00000910 RMS(Int)= 0.00099720 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05502 0.00175 0.00000 0.00762 0.00762 2.06264 R2 2.05886 0.00045 0.00000 0.00189 0.00189 2.06075 R3 2.71271 0.00862 0.00000 0.00067 0.00076 2.71347 R4 3.52500 -0.01921 0.00000 -0.04252 -0.04221 3.48278 R5 2.06012 0.00058 0.00000 0.00112 0.00112 2.06124 R6 2.58033 -0.00564 0.00000 0.00599 0.00594 2.58628 R7 2.05625 0.00051 0.00000 0.00163 0.00163 2.05788 R8 2.04932 0.00002 0.00000 0.00332 0.00332 2.05264 R9 4.21845 0.00873 0.00000 -0.11534 -0.11641 4.10205 R10 4.11683 0.02101 0.00000 0.18530 0.18597 4.30280 R11 2.05148 0.00269 0.00000 0.01156 0.01156 2.06304 R12 2.05870 0.00080 0.00000 0.00221 0.00221 2.06091 R13 2.71817 0.01069 0.00000 0.00489 0.00498 2.72315 R14 2.05909 0.00037 0.00000 0.00025 0.00025 2.05934 R15 2.57626 -0.00236 0.00000 0.00993 0.00987 2.58613 R16 2.05439 0.00095 0.00000 0.00207 0.00207 2.05646 R17 2.03000 -0.00589 0.00000 -0.00453 -0.00441 2.02559 A1 1.95889 -0.00023 0.00000 -0.00453 -0.00479 1.95410 A2 2.05051 -0.00634 0.00000 -0.02807 -0.02826 2.02224 A3 2.03423 0.00144 0.00000 0.00691 0.00671 2.04094 A4 2.03655 0.00907 0.00000 0.00837 0.00730 2.04385 A5 2.14014 -0.01540 0.00000 -0.03216 -0.03340 2.10674 A6 2.06162 0.00585 0.00000 0.00114 0.00022 2.06184 A7 2.07892 0.01081 0.00000 -0.00044 -0.00113 2.07779 A8 2.11878 -0.00910 0.00000 -0.01020 -0.01117 2.10761 A9 1.63870 -0.00073 0.00000 -0.02325 -0.02432 1.61439 A10 1.99707 -0.00008 0.00000 -0.01321 -0.01308 1.98399 A11 1.48392 -0.00480 0.00000 -0.03821 -0.03760 1.44632 A12 1.97346 0.00470 0.00000 0.11264 0.11290 2.08636 A13 1.94944 0.00035 0.00000 -0.00566 -0.00666 1.94278 A14 2.05290 -0.00672 0.00000 -0.03627 -0.03698 2.01592 A15 2.03108 0.00005 0.00000 -0.00549 -0.00620 2.02488 A16 2.04099 0.00622 0.00000 0.00551 0.00553 2.04652 A17 2.13759 -0.00781 0.00000 0.00125 0.00097 2.13857 A18 2.06113 0.00233 0.00000 -0.01096 -0.01087 2.05026 A19 2.10275 0.01114 0.00000 -0.01656 -0.02017 2.08258 A20 2.16785 -0.02532 0.00000 -0.00466 -0.00844 2.15941 A21 1.99493 0.01419 0.00000 -0.00712 -0.01114 1.98380 A22 1.37365 -0.00416 0.00000 -0.14279 -0.14147 1.23218 D1 -2.79981 0.00622 0.00000 0.00894 0.00878 -2.79103 D2 0.66550 0.00655 0.00000 0.08754 0.08754 0.75304 D3 -0.40062 -0.00056 0.00000 -0.02646 -0.02646 -0.42707 D4 3.06470 -0.00023 0.00000 0.05214 0.05230 3.11700 D5 3.03630 0.00036 0.00000 -0.03206 -0.03224 3.00407 D6 -0.56910 0.00450 0.00000 -0.09436 -0.09400 -0.66310 D7 1.52721 0.00589 0.00000 0.02458 0.02426 1.55148 D8 0.22282 0.00021 0.00000 0.04645 0.04616 0.26898 D9 2.90060 0.00435 0.00000 -0.01584 -0.01561 2.88500 D10 -1.28627 0.00574 0.00000 0.10310 0.10265 -1.18361 D11 -1.85920 0.01856 0.00000 -0.05453 -0.05431 -1.91351 D12 2.34844 0.00780 0.00000 -0.05440 -0.05518 2.29326 D13 0.35077 0.00948 0.00000 -0.03466 -0.03353 0.31724 D14 -2.73332 0.00779 0.00000 0.00456 0.00413 -2.72919 D15 0.72707 0.00459 0.00000 0.02147 0.02127 0.74834 D16 -0.35131 -0.00010 0.00000 -0.05821 -0.05800 -0.40931 D17 3.10908 -0.00329 0.00000 -0.04129 -0.04087 3.06822 D18 2.99278 0.00677 0.00000 0.03833 0.03747 3.03025 D19 -0.36124 0.00867 0.00000 -0.13111 -0.13067 -0.49191 D20 0.17347 0.00289 0.00000 0.05255 0.05180 0.22527 D21 3.10263 0.00480 0.00000 -0.11689 -0.11634 2.98629 D22 1.62917 0.00617 0.00000 0.08749 0.08655 1.71572 D23 -1.71313 0.00800 0.00000 -0.07367 -0.07414 -1.78727 Item Value Threshold Converged? Maximum Force 0.025318 0.000450 NO RMS Force 0.007998 0.000300 NO Maximum Displacement 0.165716 0.001800 NO RMS Displacement 0.057530 0.001200 NO Predicted change in Energy=-4.882604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593930 -1.347153 0.409723 2 1 0 -0.359716 -1.336186 1.475744 3 1 0 -0.824339 -2.351608 0.053098 4 6 0 -1.435687 -0.281894 -0.057706 5 1 0 -1.955012 -0.437687 -1.004170 6 6 0 -1.233784 1.004526 0.363506 7 1 0 -1.800265 1.808864 -0.103430 8 1 0 -0.942888 1.214124 1.388838 9 6 0 1.063304 -1.053125 -0.341151 10 1 0 0.799570 -1.188595 -1.391835 11 1 0 1.719075 -1.851086 0.008995 12 6 0 1.439549 0.285679 0.036485 13 1 0 2.067543 0.397155 0.920094 14 6 0 0.761234 1.391410 -0.399514 15 1 0 1.023698 2.369301 -0.000650 16 1 0 0.228054 1.434627 -1.328391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091503 0.000000 3 H 1.090504 1.808557 0.000000 4 C 1.435904 2.149585 2.160958 0.000000 5 H 2.163046 3.082571 2.461571 1.090763 0.000000 6 C 2.437610 2.734959 3.395237 1.368599 2.114400 7 H 3.417457 3.802672 4.276267 2.122799 2.425339 8 H 2.764159 2.617579 3.809554 2.138554 3.078858 9 C 1.843010 2.325128 2.324798 2.630607 3.150966 10 H 2.283110 3.096569 2.465261 2.756516 2.881296 11 H 2.400942 2.595737 2.592570 3.524108 4.064863 12 C 2.634479 2.817671 3.475737 2.932234 3.623432 13 H 3.222813 3.033942 4.082935 3.699976 4.536596 14 C 3.160863 3.494696 4.090120 2.782668 3.330044 15 H 4.073960 4.221873 5.070021 3.616721 4.214136 16 H 3.381567 3.985731 4.165527 2.707235 2.894210 6 7 8 9 10 6 C 0.000000 7 H 1.088985 0.000000 8 H 1.086213 1.820900 0.000000 9 C 3.163398 4.055554 3.486845 0.000000 10 H 3.467785 4.171797 4.067107 1.091716 0.000000 11 H 4.123054 5.078742 4.287834 1.090586 1.801862 12 C 2.787542 3.582745 2.892554 1.441030 2.150153 13 H 3.402566 4.242695 3.154339 2.168536 3.076910 14 C 2.170709 2.612128 2.476624 2.463819 2.764524 15 H 2.662977 2.880872 2.670688 3.439551 3.826781 16 H 2.276944 2.398888 2.966996 2.803782 2.685507 11 12 13 14 15 11 H 0.000000 12 C 2.155146 0.000000 13 H 2.450738 1.089756 0.000000 14 C 3.405600 1.368520 2.106265 0.000000 15 H 4.277301 2.125039 2.413865 1.088233 0.000000 16 H 3.848071 2.156545 3.084762 1.071896 1.808193 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810009 -1.267667 0.270252 2 1 0 -0.717235 -1.317066 1.356683 3 1 0 -1.119571 -2.222283 -0.156455 4 6 0 -1.439245 -0.087225 -0.251705 5 1 0 -1.846549 -0.146475 -1.261831 6 6 0 -1.129762 1.148777 0.247879 7 1 0 -1.522094 2.033957 -0.250538 8 1 0 -0.950351 1.289692 1.309864 9 6 0 0.954885 -1.177287 -0.252881 10 1 0 0.815039 -1.247705 -1.333311 11 1 0 1.451033 -2.064899 0.141278 12 6 0 1.448188 0.088511 0.227716 13 1 0 1.964796 0.091055 1.187236 14 6 0 0.980750 1.286366 -0.240782 15 1 0 1.312896 2.209237 0.230641 16 1 0 0.583194 1.425640 -1.226436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5242371 3.9639563 2.4044908 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8251213078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999660 -0.000286 0.006935 -0.025138 Ang= -2.99 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.561082946 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0099 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 0.025048468 -0.002999267 -0.003590841 2 1 -0.001794548 -0.001419935 0.000025425 3 1 -0.002973267 -0.000535110 0.002513935 4 6 -0.000488283 0.001573905 -0.003396549 5 1 0.000688714 0.000162015 -0.000582774 6 6 -0.024178932 -0.001202638 0.012220413 7 1 0.000761559 0.000968642 0.000172817 8 1 0.003779936 -0.000345496 -0.000948695 9 6 -0.023188401 -0.000782389 0.001500436 10 1 0.004024541 -0.000282340 -0.000381766 11 1 -0.001481029 -0.000914512 0.000907645 12 6 0.002062780 0.002094846 0.000715078 13 1 -0.000022354 -0.000218739 0.000602689 14 6 0.015728427 0.005153823 -0.000242562 15 1 -0.000973793 0.000492403 0.001194861 16 1 0.003006181 -0.001745208 -0.010710115 ------------------------------------------------------------------- Cartesian Forces: Max 0.025048468 RMS 0.007087507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017275314 RMS 0.005091362 Search for a saddle point. Step number 9 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19133 0.00806 0.01972 0.02173 0.02329 Eigenvalues --- 0.02385 0.03025 0.03649 0.04474 0.05231 Eigenvalues --- 0.06020 0.06771 0.07998 0.09050 0.11401 Eigenvalues --- 0.13083 0.15117 0.15334 0.15597 0.15831 Eigenvalues --- 0.16010 0.16074 0.16171 0.16700 0.18161 Eigenvalues --- 0.20259 0.30611 0.36049 0.36526 0.36537 Eigenvalues --- 0.36757 0.36785 0.36941 0.36945 0.36947 Eigenvalues --- 0.36954 0.38107 0.40513 0.47613 0.47684 Eigenvalues --- 0.50722 0.59696 Eigenvectors required to have negative eigenvalues: R4 R9 D11 A20 D19 1 0.65575 -0.33972 -0.23896 0.23492 -0.17169 D6 D9 R10 A21 A19 1 -0.17014 -0.14290 -0.14204 -0.13492 -0.13066 RFO step: Lambda0=4.736173865D-03 Lambda=-7.54226613D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.07602812 RMS(Int)= 0.00263046 Iteration 2 RMS(Cart)= 0.00435515 RMS(Int)= 0.00073807 Iteration 3 RMS(Cart)= 0.00001300 RMS(Int)= 0.00073802 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 -0.00037 0.00000 0.00223 0.00223 2.06487 R2 2.06075 0.00029 0.00000 0.00214 0.00214 2.06289 R3 2.71347 0.01044 0.00000 0.01226 0.01229 2.72575 R4 3.48278 -0.01728 0.00000 -0.04740 -0.04729 3.43549 R5 2.06124 0.00015 0.00000 0.00089 0.00089 2.06213 R6 2.58628 0.00424 0.00000 0.01581 0.01579 2.60206 R7 2.05788 0.00025 0.00000 0.00133 0.00133 2.05922 R8 2.05264 0.00005 0.00000 0.00301 0.00301 2.05565 R9 4.10205 0.00709 0.00000 -0.11133 -0.11220 3.98985 R10 4.30280 0.01440 0.00000 0.20425 0.20492 4.50772 R11 2.06304 -0.00057 0.00000 0.00074 0.00074 2.06379 R12 2.06091 0.00007 0.00000 0.00084 0.00084 2.06175 R13 2.72315 0.00194 0.00000 -0.00182 -0.00178 2.72137 R14 2.05934 0.00045 0.00000 0.00122 0.00122 2.06056 R15 2.58613 -0.00483 0.00000 0.00871 0.00869 2.59482 R16 2.05646 0.00064 0.00000 0.00255 0.00255 2.05901 R17 2.02559 0.00206 0.00000 0.01873 0.01871 2.04430 A1 1.95410 -0.00105 0.00000 -0.00679 -0.00690 1.94720 A2 2.02224 -0.00039 0.00000 0.00432 0.00424 2.02648 A3 2.04094 -0.00231 0.00000 -0.01548 -0.01556 2.02538 A4 2.04385 0.00015 0.00000 -0.01071 -0.01100 2.03285 A5 2.10674 0.00110 0.00000 0.00440 0.00401 2.11076 A6 2.06184 -0.00046 0.00000 -0.00993 -0.01020 2.05164 A7 2.07779 0.00480 0.00000 -0.00439 -0.00492 2.07288 A8 2.10761 -0.00435 0.00000 -0.01361 -0.01505 2.09256 A9 1.61439 0.00496 0.00000 0.00364 0.00294 1.61733 A10 1.98399 0.00048 0.00000 -0.01450 -0.01481 1.96918 A11 1.44632 -0.00292 0.00000 -0.02185 -0.02150 1.42482 A12 2.08636 -0.00248 0.00000 0.07935 0.07947 2.16583 A13 1.94278 -0.00094 0.00000 -0.00154 -0.00159 1.94119 A14 2.01592 -0.00166 0.00000 -0.00358 -0.00361 2.01231 A15 2.02488 0.00157 0.00000 0.01702 0.01698 2.04187 A16 2.04652 0.00689 0.00000 0.00751 0.00558 2.05211 A17 2.13857 -0.01328 0.00000 -0.03694 -0.03880 2.09976 A18 2.05026 0.00558 0.00000 -0.00167 -0.00344 2.04682 A19 2.08258 0.00741 0.00000 -0.02010 -0.02215 2.06043 A20 2.15941 -0.01392 0.00000 0.00300 0.00101 2.16042 A21 1.98380 0.00754 0.00000 -0.02120 -0.02343 1.96036 A22 1.23218 -0.00297 0.00000 -0.14710 -0.14562 1.08656 D1 -2.79103 0.00279 0.00000 -0.03156 -0.03159 -2.82262 D2 0.75304 0.00075 0.00000 0.01489 0.01485 0.76789 D3 -0.42707 -0.00221 0.00000 -0.05618 -0.05614 -0.48322 D4 3.11700 -0.00424 0.00000 -0.00973 -0.00970 3.10729 D5 3.00407 0.00197 0.00000 -0.00696 -0.00719 2.99688 D6 -0.66310 0.00414 0.00000 -0.08063 -0.08025 -0.74335 D7 1.55148 0.00267 0.00000 0.01592 0.01563 1.56711 D8 0.26898 -0.00023 0.00000 0.04009 0.03987 0.30885 D9 2.88500 0.00194 0.00000 -0.03359 -0.03319 2.85181 D10 -1.18361 0.00047 0.00000 0.06296 0.06269 -1.12092 D11 -1.91351 0.00635 0.00000 -0.06523 -0.06589 -1.97940 D12 2.29326 0.00205 0.00000 -0.06080 -0.06105 2.23221 D13 0.31724 0.00341 0.00000 -0.04025 -0.03910 0.27814 D14 -2.72919 0.00266 0.00000 -0.03862 -0.03862 -2.76781 D15 0.74834 0.00415 0.00000 0.06697 0.06694 0.81528 D16 -0.40931 0.00108 0.00000 -0.02621 -0.02618 -0.43548 D17 3.06822 0.00257 0.00000 0.07939 0.07938 -3.13558 D18 3.03025 -0.00069 0.00000 -0.02880 -0.02891 3.00134 D19 -0.49191 0.00438 0.00000 -0.15570 -0.15512 -0.64703 D20 0.22527 0.00058 0.00000 0.07536 0.07468 0.29995 D21 2.98629 0.00564 0.00000 -0.05153 -0.05153 2.93476 D22 1.71572 -0.00480 0.00000 0.07174 0.07117 1.78689 D23 -1.78727 0.00031 0.00000 -0.04892 -0.04884 -1.83611 Item Value Threshold Converged? Maximum Force 0.017275 0.000450 NO RMS Force 0.005091 0.000300 NO Maximum Displacement 0.210639 0.001800 NO RMS Displacement 0.077637 0.001200 NO Predicted change in Energy=-1.824298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595406 -1.398011 0.380516 2 1 0 -0.331763 -1.426699 1.440528 3 1 0 -0.891220 -2.382740 0.013812 4 6 0 -1.420845 -0.291872 -0.038580 5 1 0 -1.939496 -0.405758 -0.991901 6 6 0 -1.163240 0.988609 0.397316 7 1 0 -1.719382 1.814891 -0.044715 8 1 0 -0.902422 1.164690 1.438608 9 6 0 1.040428 -1.016060 -0.314631 10 1 0 0.821830 -1.183933 -1.371388 11 1 0 1.639375 -1.828915 0.098743 12 6 0 1.435984 0.326013 0.026297 13 1 0 1.994832 0.467853 0.951795 14 6 0 0.725935 1.400053 -0.450904 15 1 0 0.972410 2.389137 -0.066004 16 1 0 0.289383 1.441090 -1.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092683 0.000000 3 H 1.091636 1.806246 0.000000 4 C 1.442406 2.159095 2.157539 0.000000 5 H 2.162099 3.089310 2.453325 1.091233 0.000000 6 C 2.453299 2.759232 3.403978 1.376953 2.115835 7 H 3.430289 3.826139 4.278946 2.127819 2.424230 8 H 2.789491 2.653480 3.822883 2.138322 3.073956 9 C 1.817985 2.265417 2.388923 2.580410 3.116266 10 H 2.263527 3.049030 2.508079 2.757125 2.893871 11 H 2.293320 2.418170 2.591881 3.427288 4.002899 12 C 2.687801 2.863036 3.571187 2.923604 3.600844 13 H 3.243015 3.039940 4.163531 3.636603 4.474382 14 C 3.204117 3.561849 4.140130 2.764288 3.264683 15 H 4.123096 4.304778 5.123505 3.593916 4.141005 16 H 3.486704 4.111770 4.257776 2.809202 2.929064 6 7 8 9 10 6 C 0.000000 7 H 1.089690 0.000000 8 H 1.087805 1.813954 0.000000 9 C 3.062960 3.962788 3.406492 0.000000 10 H 3.433476 4.148586 4.047858 1.092110 0.000000 11 H 3.985253 4.957736 4.149415 1.091031 1.801574 12 C 2.707888 3.489718 2.857647 1.440089 2.147241 13 H 3.248393 4.074669 3.019380 2.171801 3.082453 14 C 2.111338 2.513296 2.505434 2.440303 2.744717 15 H 2.595602 2.752445 2.697800 3.414939 3.807037 16 H 2.385384 2.474123 3.127676 2.804958 2.679353 11 12 13 14 15 11 H 0.000000 12 C 2.165717 0.000000 13 H 2.475721 1.090403 0.000000 14 C 3.400400 1.373118 2.108711 0.000000 15 H 4.273634 2.116578 2.402622 1.089580 0.000000 16 H 3.857811 2.169723 3.094471 1.081799 1.803549 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 -1.452775 -0.550853 0.217458 2 1 0 -1.432468 -0.695115 1.300385 3 1 0 -2.302099 -1.062139 -0.239601 4 6 0 -1.194222 0.789208 -0.249361 5 1 0 -1.507216 1.017864 -1.269431 6 6 0 -0.172943 1.541001 0.287103 7 1 0 0.079852 2.492047 -0.180904 8 1 0 -0.008067 1.542785 1.362339 9 6 0 0.051640 -1.470389 -0.225553 10 1 0 -0.075903 -1.496932 -1.309865 11 1 0 -0.157958 -2.443670 0.220697 12 6 0 1.225371 -0.777421 0.239211 13 1 0 1.589847 -1.016132 1.238787 14 6 0 1.549751 0.455402 -0.271061 15 1 0 2.365240 1.005515 0.197488 16 1 0 1.407831 0.734090 -1.306668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5557731 4.0157621 2.4400715 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5270879191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.51D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.948061 -0.003744 0.003841 0.318043 Ang= -37.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.558880084 A.U. after 13 cycles NFock= 13 Conv=0.81D-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 0.015375563 0.015143429 0.002297636 2 1 -0.005095747 -0.001352626 0.000617959 3 1 0.003513627 0.000117448 -0.000853003 4 6 -0.000127483 -0.000585309 -0.002260921 5 1 0.000151317 -0.000188458 -0.000144478 6 6 -0.023149926 0.000834066 0.007477501 7 1 -0.000793735 -0.000103336 0.000636756 8 1 0.006336360 -0.000110500 -0.001766277 9 6 -0.013697034 -0.014497329 -0.003070954 10 1 0.004633048 -0.000053772 -0.000511422 11 1 0.004319408 0.001289332 -0.002627347 12 6 -0.004413470 -0.006009866 0.003921195 13 1 0.000477023 -0.000421795 -0.000391539 14 6 0.013585052 0.009786911 -0.000823169 15 1 -0.001473360 0.000890259 0.000677258 16 1 0.000359358 -0.004738454 -0.003179195 ------------------------------------------------------------------- Cartesian Forces: Max 0.023149926 RMS 0.006454170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027736927 RMS 0.009090822 Search for a saddle point. Step number 10 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17185 -0.01590 0.02050 0.02228 0.02366 Eigenvalues --- 0.02455 0.03107 0.03634 0.04531 0.05519 Eigenvalues --- 0.06402 0.06920 0.08058 0.09058 0.11221 Eigenvalues --- 0.13567 0.14895 0.15123 0.15266 0.15775 Eigenvalues --- 0.16009 0.16064 0.16252 0.16697 0.18656 Eigenvalues --- 0.20362 0.31158 0.36436 0.36532 0.36554 Eigenvalues --- 0.36758 0.36786 0.36942 0.36945 0.36947 Eigenvalues --- 0.36964 0.38250 0.41733 0.47642 0.47681 Eigenvalues --- 0.50631 0.65066 Eigenvectors required to have negative eigenvalues: R4 R10 R9 A20 D11 1 0.72395 -0.28946 -0.26966 0.22888 -0.20012 D9 D15 R3 D6 A21 1 -0.12268 -0.12260 -0.11679 -0.11463 -0.11447 RFO step: Lambda0=6.927309768D-03 Lambda=-1.73314338D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.08512669 RMS(Int)= 0.00519852 Iteration 2 RMS(Cart)= 0.00804490 RMS(Int)= 0.00257963 Iteration 3 RMS(Cart)= 0.00008326 RMS(Int)= 0.00257943 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00257943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00060 0.00000 -0.00260 -0.00260 2.06227 R2 2.06289 -0.00077 0.00000 -0.00194 -0.00194 2.06095 R3 2.72575 -0.00473 0.00000 -0.02928 -0.02852 2.69723 R4 3.43549 -0.01048 0.00000 0.09707 0.09915 3.53464 R5 2.06213 0.00007 0.00000 -0.00002 -0.00002 2.06211 R6 2.60206 -0.01215 0.00000 0.01391 0.01352 2.61559 R7 2.05922 0.00007 0.00000 0.00115 0.00115 2.06037 R8 2.05565 -0.00019 0.00000 0.00276 0.00276 2.05841 R9 3.98985 0.00710 0.00000 -0.13296 -0.13511 3.85474 R10 4.50772 0.00724 0.00000 0.13303 0.13317 4.64090 R11 2.06379 -0.00042 0.00000 0.00264 0.00264 2.06643 R12 2.06175 0.00041 0.00000 0.00101 0.00101 2.06276 R13 2.72137 0.01145 0.00000 -0.00857 -0.00807 2.71331 R14 2.06056 -0.00014 0.00000 0.00027 0.00027 2.06083 R15 2.59482 0.01175 0.00000 0.04063 0.03995 2.63477 R16 2.05901 0.00072 0.00000 0.00306 0.00306 2.06206 R17 2.04430 -0.00070 0.00000 0.01313 0.01296 2.05726 A1 1.94720 -0.00093 0.00000 -0.00563 -0.00583 1.94136 A2 2.02648 -0.00398 0.00000 0.00395 0.00380 2.03028 A3 2.02538 0.00393 0.00000 0.02316 0.02301 2.04839 A4 2.03285 0.01395 0.00000 0.01622 0.01414 2.04699 A5 2.11076 -0.02761 0.00000 -0.06913 -0.07291 2.03785 A6 2.05164 0.01104 0.00000 0.00852 0.00715 2.05879 A7 2.07288 0.01057 0.00000 0.00117 0.00231 2.07519 A8 2.09256 -0.00533 0.00000 -0.01158 -0.01047 2.08209 A9 1.61733 -0.01047 0.00000 -0.05912 -0.06367 1.55366 A10 1.96918 0.00002 0.00000 -0.00420 -0.00561 1.96357 A11 1.42482 0.00506 0.00000 0.01954 0.02177 1.44659 A12 2.16583 0.00184 0.00000 0.07216 0.07300 2.23882 A13 1.94119 -0.00026 0.00000 0.00867 0.00868 1.94987 A14 2.01231 -0.00229 0.00000 0.00694 0.00695 2.01926 A15 2.04187 -0.00469 0.00000 -0.01165 -0.01164 2.03023 A16 2.05211 -0.00102 0.00000 -0.01656 -0.01632 2.03578 A17 2.09976 0.00865 0.00000 0.02911 0.02659 2.12635 A18 2.04682 -0.00372 0.00000 -0.03212 -0.03132 2.01550 A19 2.06043 0.00942 0.00000 -0.02023 -0.02697 2.03347 A20 2.16042 -0.02774 0.00000 -0.08793 -0.09456 2.06586 A21 1.96036 0.01592 0.00000 0.01267 0.00165 1.96201 A22 1.08656 0.00031 0.00000 -0.12296 -0.12400 0.96256 D1 -2.82262 0.00288 0.00000 -0.07803 -0.07842 -2.90104 D2 0.76789 0.00587 0.00000 0.02546 0.02573 0.79362 D3 -0.48322 0.00133 0.00000 -0.05577 -0.05603 -0.53925 D4 3.10729 0.00432 0.00000 0.04772 0.04811 -3.12778 D5 2.99688 -0.00265 0.00000 -0.04372 -0.04533 2.95156 D6 -0.74335 0.00700 0.00000 -0.07167 -0.07158 -0.81493 D7 1.56711 -0.00236 0.00000 -0.03359 -0.03477 1.53234 D8 0.30885 -0.00020 0.00000 0.05923 0.05801 0.36686 D9 2.85181 0.00945 0.00000 0.03128 0.03176 2.88356 D10 -1.12092 0.00009 0.00000 0.06936 0.06856 -1.05236 D11 -1.97940 0.02278 0.00000 -0.07248 -0.06859 -2.04799 D12 2.23221 0.01074 0.00000 -0.08153 -0.07903 2.15318 D13 0.27814 0.00711 0.00000 -0.09779 -0.09946 0.17868 D14 -2.76781 0.00845 0.00000 -0.05350 -0.05407 -2.82188 D15 0.81528 -0.00017 0.00000 0.00317 0.00375 0.81903 D16 -0.43548 0.00006 0.00000 -0.04489 -0.04548 -0.48096 D17 -3.13558 -0.00856 0.00000 0.01177 0.01235 -3.12324 D18 3.00134 0.01276 0.00000 0.04127 0.03664 3.03798 D19 -0.64703 0.01226 0.00000 -0.17563 -0.17394 -0.82097 D20 0.29995 0.00352 0.00000 0.09402 0.09038 0.39033 D21 2.93476 0.00302 0.00000 -0.12288 -0.12020 2.81456 D22 1.78689 0.01600 0.00000 0.17570 0.16884 1.95574 D23 -1.83611 0.01474 0.00000 -0.03676 -0.03952 -1.87563 Item Value Threshold Converged? Maximum Force 0.027737 0.000450 NO RMS Force 0.009091 0.000300 NO Maximum Displacement 0.290372 0.001800 NO RMS Displacement 0.089123 0.001200 NO Predicted change in Energy=-3.633707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614540 -1.312452 0.363068 2 1 0 -0.354417 -1.348121 1.422321 3 1 0 -0.830807 -2.308751 -0.024282 4 6 0 -1.477259 -0.249755 -0.041432 5 1 0 -1.932303 -0.323794 -1.030479 6 6 0 -1.181378 1.012231 0.443958 7 1 0 -1.699397 1.873862 0.022053 8 1 0 -0.958293 1.137245 1.502781 9 6 0 1.114952 -1.080871 -0.310596 10 1 0 0.854411 -1.282507 -1.353294 11 1 0 1.793033 -1.836795 0.089775 12 6 0 1.429919 0.285246 -0.000601 13 1 0 1.979101 0.462617 0.924726 14 6 0 0.629749 1.341176 -0.434993 15 1 0 0.892348 2.334478 -0.067427 16 1 0 0.311286 1.354540 -1.475941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091307 0.000000 3 H 1.090607 1.800671 0.000000 4 C 1.427315 2.147033 2.158161 0.000000 5 H 2.157757 3.091147 2.483099 1.091220 0.000000 6 C 2.394159 2.685575 3.372101 1.384108 2.126691 7 H 3.383164 3.761767 4.272101 2.136147 2.447807 8 H 2.723623 2.558941 3.771347 2.139552 3.082326 9 C 1.870453 2.287678 2.318543 2.735463 3.221360 10 H 2.259339 3.028136 2.378951 2.867794 2.964644 11 H 2.479119 2.574106 2.668387 3.637405 4.173999 12 C 2.620058 2.806501 3.440968 2.956277 3.568769 13 H 3.192695 2.995276 4.059148 3.658874 4.443011 14 C 3.037581 3.413285 3.952705 2.669351 3.113011 15 H 3.969399 4.163568 4.952848 3.506276 3.996565 16 H 3.369266 4.018390 4.102608 2.798298 2.837064 6 7 8 9 10 6 C 0.000000 7 H 1.090301 0.000000 8 H 1.089266 1.812290 0.000000 9 C 3.197430 4.094101 3.536484 0.000000 10 H 3.555330 4.286745 4.159117 1.093507 0.000000 11 H 4.133946 5.096138 4.290838 1.091564 1.808507 12 C 2.746818 3.509534 2.947815 1.435819 2.149149 13 H 3.243738 4.042002 3.068804 2.157575 3.082169 14 C 2.039838 2.432605 2.513650 2.473299 2.788810 15 H 2.512009 2.633879 2.706251 3.431223 3.838942 16 H 2.455857 2.560572 3.245278 2.816937 2.695190 11 12 13 14 15 11 H 0.000000 12 C 2.154780 0.000000 13 H 2.453377 1.090546 0.000000 14 C 3.424633 1.394258 2.107475 0.000000 15 H 4.270300 2.119622 2.381021 1.091197 0.000000 16 H 3.851190 2.138074 3.056196 1.088655 1.811581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155025 -1.465411 0.215468 2 1 0 -0.035266 -1.504087 1.299494 3 1 0 0.035595 -2.438816 -0.237931 4 6 0 -1.271781 -0.722052 -0.271876 5 1 0 -1.544076 -0.857706 -1.319833 6 6 0 -1.492152 0.518740 0.300511 7 1 0 -2.216850 1.190416 -0.160381 8 1 0 -1.462059 0.618451 1.384786 9 6 0 1.459960 -0.610197 -0.183318 10 1 0 1.419320 -0.795747 -1.260201 11 1 0 2.299954 -1.127215 0.284244 12 6 0 1.243807 0.749972 0.222630 13 1 0 1.576241 1.019655 1.225650 14 6 0 0.191369 1.510536 -0.285183 15 1 0 0.047398 2.498370 0.155462 16 1 0 0.022677 1.507151 -1.360684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5888974 3.9925388 2.4458872 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4537969172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.56D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.845216 0.008290 0.001967 -0.534356 Ang= 64.61 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.552068465 A.U. after 13 cycles NFock= 13 Conv=0.84D-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 0.008604642 -0.015777806 0.007408590 2 1 -0.004436676 -0.000601803 0.000920169 3 1 -0.003041902 -0.000894508 0.001982840 4 6 0.014599654 -0.006710017 -0.006058075 5 1 -0.001617281 -0.000394388 0.001159623 6 6 -0.011169726 0.011448076 -0.002418389 7 1 -0.002574130 -0.000201675 0.002051980 8 1 0.007576468 -0.000231635 -0.002275646 9 6 -0.013757227 0.017248015 -0.012904613 10 1 0.005708022 -0.000134504 0.000092394 11 1 -0.005799051 -0.001861990 0.003192371 12 6 -0.004256564 -0.003876073 0.008395560 13 1 0.001736817 -0.001660100 0.000543025 14 6 0.016592878 0.004500767 -0.003590322 15 1 -0.001867729 0.000261831 -0.000507618 16 1 -0.006298193 -0.001114190 0.002008111 ------------------------------------------------------------------- Cartesian Forces: Max 0.017248015 RMS 0.006841994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.036106828 RMS 0.010645859 Search for a saddle point. Step number 11 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16757 -0.02113 0.02300 0.02417 0.02459 Eigenvalues --- 0.02611 0.03182 0.03839 0.04562 0.05794 Eigenvalues --- 0.06430 0.07092 0.08061 0.09053 0.11094 Eigenvalues --- 0.13411 0.14255 0.14571 0.15128 0.15640 Eigenvalues --- 0.15991 0.16020 0.16249 0.16808 0.19432 Eigenvalues --- 0.20479 0.34127 0.36520 0.36532 0.36755 Eigenvalues --- 0.36774 0.36896 0.36945 0.36946 0.36953 Eigenvalues --- 0.37107 0.38717 0.41687 0.47636 0.47720 Eigenvalues --- 0.50983 0.74269 Eigenvectors required to have negative eigenvalues: R4 R10 R9 A20 D11 1 -0.72665 0.30052 0.27088 -0.23684 0.19547 D15 D9 R13 R3 A21 1 0.12525 0.12406 0.11502 0.11193 0.10929 RFO step: Lambda0=2.805417846D-03 Lambda=-2.28599054D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.09694330 RMS(Int)= 0.00467912 Iteration 2 RMS(Cart)= 0.01027177 RMS(Int)= 0.00141293 Iteration 3 RMS(Cart)= 0.00013842 RMS(Int)= 0.00141227 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00141227 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00141227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06227 -0.00014 0.00000 -0.00020 -0.00020 2.06207 R2 2.06095 0.00072 0.00000 0.00080 0.00080 2.06175 R3 2.69723 0.01381 0.00000 -0.01221 -0.01192 2.68532 R4 3.53464 -0.00732 0.00000 0.06963 0.07097 3.60562 R5 2.06211 -0.00035 0.00000 -0.00074 -0.00074 2.06137 R6 2.61559 0.01867 0.00000 0.03529 0.03500 2.65058 R7 2.06037 0.00027 0.00000 0.00054 0.00054 2.06091 R8 2.05841 -0.00069 0.00000 0.00042 0.00042 2.05883 R9 3.85474 -0.00324 0.00000 -0.17052 -0.17091 3.68383 R10 4.64090 0.00842 0.00000 0.13374 0.13288 4.77378 R11 2.06643 -0.00143 0.00000 -0.00513 -0.00513 2.06130 R12 2.06276 -0.00114 0.00000 -0.00239 -0.00239 2.06036 R13 2.71331 -0.01119 0.00000 -0.03172 -0.03139 2.68192 R14 2.06083 0.00107 0.00000 0.00197 0.00197 2.06280 R15 2.63477 -0.01459 0.00000 0.02054 0.02024 2.65501 R16 2.06206 -0.00038 0.00000 0.00010 0.00010 2.06216 R17 2.05726 -0.00628 0.00000 0.00772 0.00800 2.06526 A1 1.94136 0.00028 0.00000 0.00587 0.00584 1.94721 A2 2.03028 -0.00419 0.00000 -0.00534 -0.00537 2.02491 A3 2.04839 -0.00196 0.00000 0.01014 0.01012 2.05851 A4 2.04699 -0.00277 0.00000 0.00037 0.00029 2.04728 A5 2.03785 0.01766 0.00000 0.01048 0.00932 2.04717 A6 2.05879 -0.00775 0.00000 -0.02687 -0.02647 2.03232 A7 2.07519 0.00752 0.00000 0.02100 0.02146 2.09664 A8 2.08209 -0.01275 0.00000 -0.04631 -0.04629 2.03580 A9 1.55366 0.02626 0.00000 0.03600 0.03270 1.58636 A10 1.96357 0.00290 0.00000 -0.00001 -0.00045 1.96312 A11 1.44659 -0.01184 0.00000 -0.01461 -0.01304 1.43355 A12 2.23882 -0.00862 0.00000 0.03085 0.03221 2.27104 A13 1.94987 -0.00148 0.00000 -0.00230 -0.00248 1.94738 A14 2.01926 -0.00227 0.00000 0.00655 0.00641 2.02567 A15 2.03023 0.00550 0.00000 0.01630 0.01616 2.04639 A16 2.03578 0.01745 0.00000 0.02555 0.02525 2.06103 A17 2.12635 -0.03611 0.00000 -0.05511 -0.05649 2.06986 A18 2.01550 0.01553 0.00000 0.01066 0.01091 2.02641 A19 2.03347 0.01479 0.00000 -0.01886 -0.02221 2.01126 A20 2.06586 -0.01832 0.00000 -0.05488 -0.05672 2.00914 A21 1.96201 0.00984 0.00000 -0.02518 -0.03090 1.93110 A22 0.96256 -0.00580 0.00000 -0.14246 -0.14475 0.81781 D1 -2.90104 0.00900 0.00000 -0.02834 -0.02872 -2.92977 D2 0.79362 -0.00137 0.00000 0.00907 0.00943 0.80305 D3 -0.53925 0.00189 0.00000 -0.01273 -0.01309 -0.55234 D4 -3.12778 -0.00849 0.00000 0.02469 0.02507 -3.10271 D5 2.95156 0.01472 0.00000 0.06599 0.06491 3.01646 D6 -0.81493 0.01172 0.00000 0.02245 0.02289 -0.79204 D7 1.53234 0.01433 0.00000 0.06467 0.06306 1.59540 D8 0.36686 0.00258 0.00000 0.09473 0.09418 0.46104 D9 2.88356 -0.00041 0.00000 0.05119 0.05216 2.93572 D10 -1.05236 0.00219 0.00000 0.09341 0.09233 -0.96003 D11 -2.04799 0.00905 0.00000 -0.04025 -0.03868 -2.08668 D12 2.15318 0.00440 0.00000 -0.05731 -0.05641 2.09677 D13 0.17868 0.01192 0.00000 -0.05174 -0.05155 0.12713 D14 -2.82188 0.00381 0.00000 -0.04104 -0.04154 -2.86342 D15 0.81903 0.00552 0.00000 -0.00367 -0.00327 0.81575 D16 -0.48096 0.00514 0.00000 -0.01841 -0.01880 -0.49976 D17 -3.12324 0.00685 0.00000 0.01896 0.01947 -3.10377 D18 3.03798 -0.00026 0.00000 0.08703 0.08466 3.12265 D19 -0.82097 0.01268 0.00000 -0.05981 -0.05933 -0.88031 D20 0.39033 0.00070 0.00000 0.11975 0.11787 0.50820 D21 2.81456 0.01364 0.00000 -0.02708 -0.02613 2.78844 D22 1.95574 -0.02001 0.00000 0.02329 0.01811 1.97385 D23 -1.87563 -0.00503 0.00000 -0.11475 -0.11543 -1.99106 Item Value Threshold Converged? Maximum Force 0.036107 0.000450 NO RMS Force 0.010646 0.000300 NO Maximum Displacement 0.261680 0.001800 NO RMS Displacement 0.100991 0.001200 NO Predicted change in Energy=-7.587946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618842 -1.363715 0.448134 2 1 0 -0.414172 -1.375975 1.519896 3 1 0 -0.830900 -2.364484 0.068864 4 6 0 -1.422605 -0.289756 -0.020741 5 1 0 -1.809242 -0.361345 -1.038236 6 6 0 -1.107659 0.997546 0.438637 7 1 0 -1.615952 1.867386 0.021024 8 1 0 -0.912611 1.101449 1.505475 9 6 0 1.061493 -1.016937 -0.386566 10 1 0 0.861995 -1.162480 -1.449039 11 1 0 1.672804 -1.822671 0.020667 12 6 0 1.381878 0.306918 0.012078 13 1 0 1.840626 0.451810 0.991935 14 6 0 0.583738 1.362816 -0.459087 15 1 0 0.867624 2.354887 -0.104080 16 1 0 0.418229 1.372902 -1.539325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091199 0.000000 3 H 1.091033 1.804524 0.000000 4 C 1.421009 2.137842 2.159315 0.000000 5 H 2.151997 3.085407 2.489054 1.090830 0.000000 6 C 2.411345 2.698823 3.393608 1.402628 2.126019 7 H 3.408323 3.769652 4.304337 2.166192 2.475204 8 H 2.698390 2.527109 3.752762 2.127176 3.068254 9 C 1.908011 2.437436 2.367373 2.614070 3.015890 10 H 2.415085 3.238635 2.571913 2.832151 2.818879 11 H 2.375923 2.608198 2.562113 3.454432 3.921912 12 C 2.642734 2.886424 3.469295 2.867442 3.425344 13 H 3.104970 2.950196 3.990066 3.496300 4.254921 14 C 3.115000 3.523234 4.021530 2.636011 3.005744 15 H 4.042589 4.266102 5.018701 3.499461 3.926344 16 H 3.537596 4.196195 4.256131 2.908471 2.867112 6 7 8 9 10 6 C 0.000000 7 H 1.090588 0.000000 8 H 1.089487 1.812441 0.000000 9 C 3.073161 3.956533 3.458969 0.000000 10 H 3.479736 4.181075 4.123561 1.090793 0.000000 11 H 3.982374 4.942918 4.176064 1.090298 1.803691 12 C 2.618533 3.379663 2.850649 1.419209 2.136415 13 H 3.048992 3.859333 2.875078 2.159752 3.085774 14 C 1.949399 2.307321 2.483320 2.428319 2.726637 15 H 2.457368 2.534059 2.707584 3.389185 3.765742 16 H 2.526175 2.610957 3.334011 2.730196 2.575508 11 12 13 14 15 11 H 0.000000 12 C 2.149387 0.000000 13 H 2.478869 1.091588 0.000000 14 C 3.400523 1.404971 2.124892 0.000000 15 H 4.256274 2.114740 2.402016 1.091250 0.000000 16 H 3.770838 2.114661 3.046128 1.092890 1.796157 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 -1.537504 -0.067525 0.237613 2 1 0 -1.607858 -0.096858 1.326147 3 1 0 -2.457001 -0.418408 -0.233299 4 6 0 -0.900660 1.076155 -0.315280 5 1 0 -0.995462 1.230568 -1.390956 6 6 0 0.305651 1.486909 0.270775 7 1 0 0.892731 2.284258 -0.186341 8 1 0 0.333266 1.520921 1.359381 9 6 0 -0.338727 -1.475465 -0.232649 10 1 0 -0.405479 -1.524973 -1.320272 11 1 0 -0.820664 -2.332730 0.238076 12 6 0 0.910825 -1.060597 0.297124 13 1 0 1.108482 -1.247668 1.354243 14 6 0 1.534779 0.069225 -0.257969 15 1 0 2.483285 0.350278 0.202651 16 1 0 1.622515 0.062399 -1.347311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5323934 4.1840101 2.5349329 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0407898895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.759612 -0.002152 0.017803 0.650129 Ang= -81.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.548869714 A.U. after 13 cycles NFock= 13 Conv=0.92D-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 -0.005873762 0.000745903 -0.010560141 2 1 0.006167517 0.000881113 -0.001695822 3 1 -0.001250157 0.000117395 0.000409134 4 6 0.001834854 -0.001947087 -0.002066654 5 1 -0.003133002 -0.002090932 0.001196350 6 6 -0.008282486 0.007078848 -0.011856211 7 1 -0.006618046 -0.002857469 0.002738799 8 1 0.008289674 0.002766038 -0.001658401 9 6 0.006770360 0.001545809 0.010083704 10 1 -0.005632506 -0.001578308 0.001580555 11 1 0.001313190 -0.000340556 -0.000556960 12 6 0.000701410 -0.004354674 0.003666462 13 1 0.001896495 -0.002480352 -0.000759643 14 6 0.022188406 0.002705701 0.004775978 15 1 -0.004205342 0.001482140 0.001359189 16 1 -0.014166605 -0.001673569 0.003343662 ------------------------------------------------------------------- Cartesian Forces: Max 0.022188406 RMS 0.005783915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.027876921 RMS 0.009957759 Search for a saddle point. Step number 12 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20576 -0.00121 0.02335 0.02419 0.02610 Eigenvalues --- 0.02740 0.03421 0.03975 0.04491 0.05770 Eigenvalues --- 0.06582 0.07263 0.08819 0.09961 0.11010 Eigenvalues --- 0.13559 0.14172 0.14586 0.15169 0.15498 Eigenvalues --- 0.15976 0.16017 0.16250 0.17078 0.19833 Eigenvalues --- 0.20505 0.34263 0.36525 0.36535 0.36755 Eigenvalues --- 0.36783 0.36906 0.36945 0.36946 0.36967 Eigenvalues --- 0.37184 0.39080 0.45982 0.47688 0.47767 Eigenvalues --- 0.61124 0.79276 Eigenvectors required to have negative eigenvalues: R4 R9 D11 A20 R10 1 -0.66676 0.35108 0.24573 -0.16992 0.16583 A21 D12 A19 D14 D13 1 0.14374 0.13380 0.13351 0.13291 0.12372 RFO step: Lambda0=1.647407834D-03 Lambda=-1.65660570D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.05858731 RMS(Int)= 0.00488850 Iteration 2 RMS(Cart)= 0.00495159 RMS(Int)= 0.00264056 Iteration 3 RMS(Cart)= 0.00004234 RMS(Int)= 0.00264049 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00264049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06207 -0.00052 0.00000 -0.00062 -0.00062 2.06145 R2 2.06175 -0.00001 0.00000 -0.00078 -0.00078 2.06097 R3 2.68532 -0.00604 0.00000 -0.00701 -0.00686 2.67846 R4 3.60562 -0.00113 0.00000 0.08937 0.09006 3.69568 R5 2.06137 0.00013 0.00000 0.00009 0.00009 2.06146 R6 2.65058 0.00701 0.00000 -0.01433 -0.01451 2.63607 R7 2.06091 -0.00024 0.00000 -0.00093 -0.00093 2.05998 R8 2.05883 0.00013 0.00000 -0.00142 -0.00142 2.05742 R9 3.68383 0.01467 0.00000 0.09322 0.09292 3.77675 R10 4.77378 -0.02611 0.00000 -0.17426 -0.17460 4.59918 R11 2.06130 -0.00030 0.00000 0.00064 0.00064 2.06194 R12 2.06036 0.00078 0.00000 -0.00088 -0.00088 2.05948 R13 2.68192 -0.00358 0.00000 -0.00364 -0.00346 2.67846 R14 2.06280 -0.00021 0.00000 -0.00067 -0.00067 2.06213 R15 2.65501 0.01325 0.00000 -0.01658 -0.01671 2.63830 R16 2.06216 0.00070 0.00000 -0.00260 -0.00260 2.05957 R17 2.06526 0.02788 0.00000 -0.03207 -0.03203 2.03323 A1 1.94721 -0.00022 0.00000 0.00880 0.00869 1.95590 A2 2.02491 0.00554 0.00000 0.00861 0.00853 2.03344 A3 2.05851 -0.00173 0.00000 0.00025 0.00017 2.05867 A4 2.04728 -0.01019 0.00000 0.01561 0.01338 2.06066 A5 2.04717 0.01145 0.00000 0.03646 0.03365 2.08082 A6 2.03232 -0.00039 0.00000 0.01107 0.00894 2.04126 A7 2.09664 -0.01227 0.00000 -0.01695 -0.01635 2.08029 A8 2.03580 0.01339 0.00000 0.03107 0.03131 2.06711 A9 1.58636 -0.00459 0.00000 0.03124 0.02930 1.61566 A10 1.96312 -0.00141 0.00000 0.00114 0.00034 1.96346 A11 1.43355 0.01493 0.00000 -0.04996 -0.04932 1.38423 A12 2.27104 -0.01512 0.00000 -0.02176 -0.02228 2.24875 A13 1.94738 -0.00061 0.00000 0.00974 0.00966 1.95704 A14 2.02567 0.00513 0.00000 0.00299 0.00293 2.02860 A15 2.04639 -0.00084 0.00000 0.00288 0.00282 2.04920 A16 2.06103 -0.01218 0.00000 0.01137 0.00892 2.06995 A17 2.06986 0.01409 0.00000 0.04301 0.04004 2.10990 A18 2.02641 -0.00120 0.00000 0.00507 0.00269 2.02910 A19 2.01126 -0.00704 0.00000 0.03611 0.02533 2.03659 A20 2.00914 0.02545 0.00000 0.10418 0.09472 2.10386 A21 1.93110 -0.01372 0.00000 0.05525 0.04365 1.97475 A22 0.81781 0.02436 0.00000 0.12382 0.12270 0.94051 D1 -2.92977 -0.00477 0.00000 0.07349 0.07359 -2.85617 D2 0.80305 -0.00611 0.00000 -0.03727 -0.03744 0.76562 D3 -0.55234 -0.00026 0.00000 0.09970 0.09987 -0.45247 D4 -3.10271 -0.00161 0.00000 -0.01105 -0.01116 -3.11387 D5 3.01646 -0.00167 0.00000 -0.01995 -0.02048 2.99599 D6 -0.79204 -0.00229 0.00000 0.00494 0.00462 -0.78741 D7 1.59540 -0.01716 0.00000 0.01845 0.01852 1.61392 D8 0.46104 0.00036 0.00000 -0.13119 -0.13168 0.32936 D9 2.93572 -0.00026 0.00000 -0.10630 -0.10658 2.82914 D10 -0.96003 -0.01513 0.00000 -0.09279 -0.09268 -1.05271 D11 -2.08668 -0.01552 0.00000 0.02230 0.02358 -2.06310 D12 2.09677 -0.00286 0.00000 0.04103 0.04229 2.13906 D13 0.12713 -0.01068 0.00000 0.08677 0.08573 0.21286 D14 -2.86342 -0.00471 0.00000 0.04329 0.04341 -2.82002 D15 0.81575 -0.00569 0.00000 -0.07462 -0.07478 0.74097 D16 -0.49976 -0.00044 0.00000 0.06664 0.06681 -0.43296 D17 -3.10377 -0.00142 0.00000 -0.05127 -0.05138 3.12803 D18 3.12265 -0.00737 0.00000 -0.03741 -0.03959 3.08306 D19 -0.88031 -0.00916 0.00000 0.18936 0.19070 -0.68960 D20 0.50820 -0.00488 0.00000 -0.15462 -0.15668 0.35153 D21 2.78844 -0.00667 0.00000 0.07215 0.07361 2.86205 D22 1.97385 0.00471 0.00000 -0.10905 -0.11404 1.85980 D23 -1.99106 0.00505 0.00000 0.09691 0.09875 -1.89231 Item Value Threshold Converged? Maximum Force 0.027877 0.000450 NO RMS Force 0.009958 0.000300 NO Maximum Displacement 0.207818 0.001800 NO RMS Displacement 0.058051 0.001200 NO Predicted change in Energy=-7.604983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653034 -1.396310 0.422994 2 1 0 -0.401006 -1.415869 1.484174 3 1 0 -0.908633 -2.386616 0.044288 4 6 0 -1.424812 -0.294591 -0.023697 5 1 0 -1.919214 -0.373564 -0.992896 6 6 0 -1.099872 0.988155 0.417738 7 1 0 -1.601413 1.846978 -0.028568 8 1 0 -0.885985 1.133835 1.475272 9 6 0 1.097051 -1.017085 -0.363160 10 1 0 0.888827 -1.171957 -1.422981 11 1 0 1.718679 -1.809526 0.053192 12 6 0 1.385580 0.313558 0.030665 13 1 0 1.888631 0.478462 0.984883 14 6 0 0.645526 1.385913 -0.470884 15 1 0 0.888342 2.373748 -0.079670 16 1 0 0.337738 1.403219 -1.501714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090873 0.000000 3 H 1.090621 1.809228 0.000000 4 C 1.417378 2.139888 2.155837 0.000000 5 H 2.157305 3.086622 2.479799 1.090879 0.000000 6 C 2.425977 2.721218 3.400752 1.394950 2.124969 7 H 3.409142 3.791509 4.290521 2.148843 2.441667 8 H 2.750125 2.595433 3.800237 2.139543 3.071103 9 C 1.955670 2.411606 2.462599 2.645190 3.147784 10 H 2.415635 3.189783 2.618995 2.842657 2.950848 11 H 2.435677 2.587613 2.689959 3.490341 4.048525 12 C 2.689520 2.880190 3.543238 2.875953 3.527248 13 H 3.207888 3.013340 4.113158 3.548767 4.374614 14 C 3.197817 3.573159 4.112515 2.703769 3.153751 15 H 4.103882 4.297584 5.089749 3.531834 4.032875 16 H 3.538854 4.172353 4.278599 2.858964 2.917137 6 7 8 9 10 6 C 0.000000 7 H 1.090096 0.000000 8 H 1.088737 1.811614 0.000000 9 C 3.075266 3.949243 3.455246 0.000000 10 H 3.465437 4.154474 4.106886 1.091130 0.000000 11 H 3.988000 4.939607 4.179708 1.089832 1.809485 12 C 2.604300 3.358126 2.814205 1.417378 2.136962 13 H 3.084248 3.883339 2.892834 2.163442 3.085661 14 C 1.998568 2.336013 2.489296 2.447423 2.740142 15 H 2.473920 2.545384 2.665233 3.409058 3.791637 16 H 2.433782 2.475355 3.229940 2.780420 2.634660 11 12 13 14 15 11 H 0.000000 12 C 2.149174 0.000000 13 H 2.476252 1.091231 0.000000 14 C 3.411326 1.396129 2.118498 0.000000 15 H 4.266954 2.122216 2.392898 1.089875 0.000000 16 H 3.827070 2.152562 3.073046 1.075938 1.807567 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 -1.534969 -0.369744 0.222600 2 1 0 -1.554621 -0.475519 1.308155 3 1 0 -2.392316 -0.849117 -0.251331 4 6 0 -1.111685 0.884838 -0.283183 5 1 0 -1.333672 1.119545 -1.325129 6 6 0 0.002532 1.505890 0.281354 7 1 0 0.410505 2.398850 -0.192450 8 1 0 0.085419 1.535235 1.366535 9 6 0 -0.024692 -1.526143 -0.231764 10 1 0 -0.110673 -1.565922 -1.318773 11 1 0 -0.301956 -2.470219 0.236828 12 6 0 1.110466 -0.850984 0.282567 13 1 0 1.405698 -1.038250 1.316276 14 6 0 1.539748 0.355521 -0.273525 15 1 0 2.385253 0.844160 0.210399 16 1 0 1.517958 0.504968 -1.338810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342300 4.0600349 2.4752340 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7764797894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.38D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994966 -0.006950 -0.003981 -0.099897 Ang= -11.50 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.553161924 A.U. after 13 cycles NFock= 13 Conv=0.83D-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 0.000815475 0.004997106 -0.003539873 2 1 0.002990370 -0.000147283 -0.001286248 3 1 0.001395771 0.000222095 -0.000695105 4 6 -0.000987236 -0.002284467 -0.002896390 5 1 0.000513526 -0.001668643 -0.000081753 6 6 -0.011717280 0.009929969 -0.005134321 7 1 -0.006559223 -0.001922394 0.003473314 8 1 0.007368923 0.000823143 -0.001601136 9 6 -0.000196012 0.000657740 0.003972869 10 1 -0.002860345 -0.001349405 0.001847557 11 1 0.000046129 -0.000316871 0.000043076 12 6 0.006696261 -0.004052268 -0.002506086 13 1 0.000110121 -0.002287466 -0.000367888 14 6 0.009793973 -0.001300755 0.016800995 15 1 -0.001908178 0.001111311 -0.001004333 16 1 -0.005502276 -0.002411811 -0.007024679 ------------------------------------------------------------------- Cartesian Forces: Max 0.016800995 RMS 0.004612923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022746960 RMS 0.005737239 Search for a saddle point. Step number 13 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10411 0.00903 0.02084 0.02356 0.02492 Eigenvalues --- 0.02822 0.03357 0.04127 0.04502 0.05593 Eigenvalues --- 0.06536 0.07265 0.09286 0.09624 0.11147 Eigenvalues --- 0.14340 0.14530 0.15072 0.15496 0.15686 Eigenvalues --- 0.16029 0.16077 0.16262 0.17061 0.19955 Eigenvalues --- 0.21326 0.34653 0.36526 0.36534 0.36755 Eigenvalues --- 0.36791 0.36910 0.36946 0.36948 0.36965 Eigenvalues --- 0.37181 0.39463 0.45398 0.47697 0.47762 Eigenvalues --- 0.58246 0.83076 Eigenvectors required to have negative eigenvalues: R4 R9 D19 D20 D8 1 -0.62662 0.34706 0.19759 -0.19324 -0.19246 D11 R10 D14 D1 D22 1 0.17097 0.16123 0.15792 0.15610 -0.14306 RFO step: Lambda0=2.543023811D-06 Lambda=-8.26373749D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06368294 RMS(Int)= 0.00225779 Iteration 2 RMS(Cart)= 0.00263405 RMS(Int)= 0.00098320 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00098320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06145 -0.00055 0.00000 -0.00038 -0.00038 2.06107 R2 2.06097 -0.00029 0.00000 0.00009 0.00009 2.06107 R3 2.67846 -0.00401 0.00000 0.01203 0.01194 2.69040 R4 3.69568 -0.00558 0.00000 -0.07111 -0.07146 3.62422 R5 2.06146 -0.00004 0.00000 0.00019 0.00019 2.06166 R6 2.63607 0.00201 0.00000 -0.00424 -0.00415 2.63192 R7 2.05998 0.00008 0.00000 -0.00040 -0.00040 2.05958 R8 2.05742 0.00000 0.00000 -0.00109 -0.00109 2.05632 R9 3.77675 0.01123 0.00000 0.09858 0.09980 3.87654 R10 4.59918 -0.01253 0.00000 -0.06189 -0.06265 4.53653 R11 2.06194 -0.00106 0.00000 -0.00304 -0.00304 2.05890 R12 2.05948 0.00028 0.00000 0.00126 0.00126 2.06074 R13 2.67846 -0.00149 0.00000 0.01232 0.01222 2.69067 R14 2.06213 -0.00062 0.00000 -0.00031 -0.00031 2.06182 R15 2.63830 0.00974 0.00000 -0.00132 -0.00124 2.63706 R16 2.05957 0.00022 0.00000 0.00098 0.00098 2.06054 R17 2.03323 0.02275 0.00000 0.03983 0.03990 2.07313 A1 1.95590 -0.00062 0.00000 0.00010 0.00010 1.95600 A2 2.03344 0.00317 0.00000 0.00537 0.00537 2.03881 A3 2.05867 0.00073 0.00000 -0.00541 -0.00541 2.05327 A4 2.06066 -0.00144 0.00000 -0.02399 -0.02416 2.03650 A5 2.08082 -0.00317 0.00000 0.00369 0.00381 2.08463 A6 2.04126 0.00349 0.00000 0.00471 0.00430 2.04556 A7 2.08029 -0.00327 0.00000 0.00128 0.00045 2.08074 A8 2.06711 0.00605 0.00000 -0.00154 -0.00439 2.06272 A9 1.61566 -0.00957 0.00000 -0.00768 -0.00879 1.60687 A10 1.96346 -0.00102 0.00000 0.01205 0.01468 1.97814 A11 1.38423 0.01317 0.00000 0.09583 0.09649 1.48072 A12 2.24875 -0.00636 0.00000 -0.09262 -0.09376 2.15499 A13 1.95704 -0.00072 0.00000 -0.00720 -0.00720 1.94984 A14 2.02860 0.00360 0.00000 0.00937 0.00937 2.03797 A15 2.04920 -0.00022 0.00000 -0.00082 -0.00082 2.04839 A16 2.06995 -0.00585 0.00000 -0.02397 -0.02443 2.04552 A17 2.10990 0.00576 0.00000 -0.00950 -0.00969 2.10021 A18 2.02910 0.00017 0.00000 0.01240 0.01157 2.04067 A19 2.03659 0.00024 0.00000 0.00757 0.00649 2.04308 A20 2.10386 -0.00039 0.00000 -0.01358 -0.01432 2.08954 A21 1.97475 -0.00273 0.00000 -0.03072 -0.03110 1.94365 A22 0.94051 0.01330 0.00000 0.08072 0.07911 1.01962 D1 -2.85617 -0.00342 0.00000 -0.04994 -0.04971 -2.90588 D2 0.76562 -0.00188 0.00000 -0.01637 -0.01660 0.74901 D3 -0.45247 0.00071 0.00000 -0.04976 -0.04953 -0.50200 D4 -3.11387 0.00226 0.00000 -0.01619 -0.01643 -3.13029 D5 2.99599 -0.00100 0.00000 0.06052 0.06088 3.05687 D6 -0.78741 0.00157 0.00000 0.08429 0.08409 -0.70332 D7 1.61392 -0.01095 0.00000 -0.04502 -0.04480 1.56912 D8 0.32936 0.00183 0.00000 0.10147 0.10182 0.43118 D9 2.82914 0.00440 0.00000 0.12525 0.12503 2.95418 D10 -1.05271 -0.00812 0.00000 -0.00407 -0.00386 -1.05657 D11 -2.06310 0.00130 0.00000 0.04236 0.04041 -2.02269 D12 2.13906 0.00351 0.00000 0.04478 0.04179 2.18085 D13 0.21286 -0.00494 0.00000 -0.03730 -0.03312 0.17974 D14 -2.82002 -0.00277 0.00000 -0.01297 -0.01255 -2.83257 D15 0.74097 -0.00296 0.00000 0.04077 0.04035 0.78132 D16 -0.43296 0.00034 0.00000 -0.01424 -0.01382 -0.44678 D17 3.12803 0.00015 0.00000 0.03950 0.03908 -3.11608 D18 3.08306 -0.00005 0.00000 0.03923 0.03947 3.12253 D19 -0.68960 -0.00583 0.00000 -0.03275 -0.03286 -0.72246 D20 0.35153 0.00118 0.00000 0.09997 0.10044 0.45197 D21 2.86205 -0.00460 0.00000 0.02800 0.02811 2.89016 D22 1.85980 0.00863 0.00000 0.01495 0.01539 1.87519 D23 -1.89231 0.00400 0.00000 -0.04212 -0.04093 -1.93324 Item Value Threshold Converged? Maximum Force 0.022747 0.000450 NO RMS Force 0.005737 0.000300 NO Maximum Displacement 0.267133 0.001800 NO RMS Displacement 0.062651 0.001200 NO Predicted change in Energy=-4.589123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640881 -1.372698 0.402648 2 1 0 -0.367737 -1.381816 1.458524 3 1 0 -0.881006 -2.370262 0.032833 4 6 0 -1.452374 -0.290510 -0.041492 5 1 0 -1.911550 -0.394246 -1.025686 6 6 0 -1.170673 1.001157 0.396685 7 1 0 -1.742773 1.836452 -0.006837 8 1 0 -0.880841 1.139434 1.436382 9 6 0 1.093411 -1.020564 -0.336537 10 1 0 0.832467 -1.190576 -1.380596 11 1 0 1.711774 -1.825955 0.061151 12 6 0 1.438731 0.311408 0.029436 13 1 0 1.977636 0.446818 0.968409 14 6 0 0.671378 1.387053 -0.419458 15 1 0 0.973093 2.382429 -0.092122 16 1 0 0.305749 1.400226 -1.453703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090672 0.000000 3 H 1.090669 1.809162 0.000000 4 C 1.423696 2.148821 2.158090 0.000000 5 H 2.147582 3.087063 2.467210 1.090982 0.000000 6 C 2.432262 2.729609 3.403345 1.392752 2.125838 7 H 3.417673 3.794109 4.294259 2.146975 2.458160 8 H 2.727085 2.573028 3.779936 2.134362 3.078362 9 C 1.917853 2.342584 2.420009 2.664780 3.145949 10 H 2.320320 3.088311 2.515041 2.797109 2.879190 11 H 2.420134 2.544460 2.649449 3.518516 4.044686 12 C 2.701904 2.858780 3.545778 2.953950 3.582682 13 H 3.238418 3.014115 4.121053 3.650824 4.450794 14 C 3.164507 3.503315 4.090462 2.732654 3.195631 15 H 4.117121 4.286242 5.103074 3.609717 4.111281 16 H 3.468610 4.083431 4.223122 2.818497 2.884397 6 7 8 9 10 6 C 0.000000 7 H 1.089885 0.000000 8 H 1.088160 1.819792 0.000000 9 C 3.122667 4.039207 3.421478 0.000000 10 H 3.460490 4.204994 4.037294 1.089521 0.000000 11 H 4.051375 5.035052 4.172103 1.090496 1.804307 12 C 2.723896 3.528320 2.836466 1.423844 2.147487 13 H 3.247461 4.089454 2.978189 2.153589 3.083877 14 C 2.051379 2.490049 2.432045 2.445733 2.755705 15 H 2.596648 2.771515 2.705260 3.413880 3.800829 16 H 2.400628 2.545616 3.135060 2.780053 2.644812 11 12 13 14 15 11 H 0.000000 12 C 2.154966 0.000000 13 H 2.461563 1.091066 0.000000 14 C 3.411280 1.395474 2.125212 0.000000 15 H 4.275469 2.126199 2.424958 1.090391 0.000000 16 H 3.831440 2.160757 3.093674 1.097051 1.806646 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 -1.201561 -0.976183 0.236379 2 1 0 -1.117329 -1.084635 1.318372 3 1 0 -1.778579 -1.785350 -0.212907 4 6 0 -1.410954 0.340614 -0.262729 5 1 0 -1.719724 0.425900 -1.305625 6 6 0 -0.683970 1.400060 0.274697 7 1 0 -0.787943 2.392785 -0.162951 8 1 0 -0.520808 1.418085 1.350404 9 6 0 0.609850 -1.396203 -0.233234 10 1 0 0.459974 -1.455223 -1.310782 11 1 0 0.768649 -2.381330 0.206640 12 6 0 1.421417 -0.327944 0.243750 13 1 0 1.821599 -0.418647 1.254716 14 6 0 1.249563 0.964293 -0.254184 15 1 0 1.887182 1.744987 0.161642 16 1 0 1.080912 1.115610 -1.327581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5264493 3.9810425 2.4244022 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7384366518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.58D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976052 -0.003464 -0.009474 -0.217303 Ang= -25.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.556481774 A.U. after 13 cycles NFock= 13 Conv=0.98D-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 0.008997929 0.003847497 0.001565091 2 1 -0.002173745 -0.000722665 0.000066512 3 1 0.001063155 0.000266564 -0.000290741 4 6 0.008020865 0.001036171 -0.004448741 5 1 -0.002927788 -0.000682497 0.001160932 6 6 -0.007845146 0.001809233 0.005025723 7 1 0.000313507 -0.000314805 0.000291497 8 1 0.000859383 0.000911899 -0.000557324 9 6 -0.008194689 -0.003030803 -0.001915088 10 1 0.002413137 0.000282469 -0.000824573 11 1 -0.000261307 -0.000101309 0.000286953 12 6 -0.008359338 -0.002695819 0.003773698 13 1 0.001522788 -0.000109244 -0.000903249 14 6 0.010064340 0.001435387 -0.012554809 15 1 -0.005193669 0.000633250 0.003686364 16 1 0.001700578 -0.002565328 0.005637754 ------------------------------------------------------------------- Cartesian Forces: Max 0.012554809 RMS 0.004125778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014167622 RMS 0.004452240 Search for a saddle point. Step number 14 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07334 0.00594 0.01435 0.02432 0.02587 Eigenvalues --- 0.03232 0.03359 0.04124 0.04704 0.05394 Eigenvalues --- 0.06535 0.07267 0.08764 0.10567 0.11315 Eigenvalues --- 0.13865 0.14578 0.14940 0.15292 0.15889 Eigenvalues --- 0.16026 0.16088 0.16252 0.17061 0.20309 Eigenvalues --- 0.21161 0.35157 0.36525 0.36534 0.36757 Eigenvalues --- 0.36790 0.36910 0.36946 0.36951 0.36971 Eigenvalues --- 0.37286 0.39425 0.46117 0.47699 0.47870 Eigenvalues --- 0.62100 0.84945 Eigenvectors required to have negative eigenvalues: R4 R9 D19 A22 D22 1 0.50319 -0.47173 -0.31888 -0.23449 0.20934 D6 D21 D11 A12 D14 1 -0.19059 -0.19048 -0.18077 0.13890 -0.13676 RFO step: Lambda0=3.349086191D-03 Lambda=-2.86783256D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03882323 RMS(Int)= 0.00120928 Iteration 2 RMS(Cart)= 0.00169112 RMS(Int)= 0.00058652 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00058652 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06107 -0.00047 0.00000 -0.00439 -0.00439 2.05668 R2 2.06107 -0.00038 0.00000 -0.00201 -0.00201 2.05906 R3 2.69040 0.00007 0.00000 -0.02929 -0.02928 2.66111 R4 3.62422 -0.00894 0.00000 0.13127 0.13133 3.75555 R5 2.06166 0.00025 0.00000 -0.00005 -0.00005 2.06161 R6 2.63192 -0.00340 0.00000 0.02112 0.02111 2.65303 R7 2.05958 -0.00052 0.00000 -0.00146 -0.00146 2.05812 R8 2.05632 -0.00019 0.00000 -0.00059 -0.00059 2.05573 R9 3.87654 -0.00248 0.00000 -0.13583 -0.13563 3.74092 R10 4.53653 0.00739 0.00000 -0.01173 -0.01196 4.52457 R11 2.05890 0.00017 0.00000 -0.00250 -0.00250 2.05639 R12 2.06074 0.00003 0.00000 -0.00192 -0.00192 2.05882 R13 2.69067 0.00214 0.00000 -0.03359 -0.03358 2.65710 R14 2.06182 -0.00004 0.00000 -0.00052 -0.00052 2.06129 R15 2.63706 -0.00054 0.00000 0.01774 0.01773 2.65479 R16 2.06054 0.00025 0.00000 -0.00074 -0.00074 2.05980 R17 2.07313 -0.01139 0.00000 -0.01767 -0.01763 2.05549 A1 1.95600 -0.00030 0.00000 0.01282 0.01107 1.96707 A2 2.03881 -0.00127 0.00000 0.02731 0.02589 2.06469 A3 2.05327 0.00093 0.00000 0.02295 0.02153 2.07479 A4 2.03650 0.00451 0.00000 0.00520 0.00513 2.04163 A5 2.08463 -0.00740 0.00000 0.00756 0.00742 2.09205 A6 2.04556 0.00323 0.00000 -0.00199 -0.00207 2.04349 A7 2.08074 0.00533 0.00000 -0.01366 -0.01384 2.06690 A8 2.06272 -0.00340 0.00000 -0.00456 -0.00479 2.05793 A9 1.60687 -0.00208 0.00000 -0.00605 -0.00616 1.60071 A10 1.97814 -0.00031 0.00000 -0.00636 -0.00685 1.97129 A11 1.48072 0.00013 0.00000 0.01410 0.01409 1.49481 A12 2.15499 0.00134 0.00000 0.03070 0.03074 2.18573 A13 1.94984 0.00001 0.00000 0.01793 0.01574 1.96558 A14 2.03797 -0.00165 0.00000 0.03087 0.02908 2.06705 A15 2.04839 0.00016 0.00000 0.02423 0.02244 2.07083 A16 2.04552 0.00257 0.00000 0.00215 0.00216 2.04768 A17 2.10021 -0.00182 0.00000 0.00057 0.00052 2.10074 A18 2.04067 0.00073 0.00000 -0.00350 -0.00348 2.03719 A19 2.04308 0.00683 0.00000 0.00700 0.00703 2.05011 A20 2.08954 -0.01417 0.00000 -0.01697 -0.01694 2.07260 A21 1.94365 0.00950 0.00000 0.01945 0.01942 1.96307 A22 1.01962 -0.00481 0.00000 -0.06134 -0.06189 0.95773 D1 -2.90588 0.00278 0.00000 -0.02363 -0.02404 -2.92992 D2 0.74901 0.00105 0.00000 -0.04491 -0.04537 0.70364 D3 -0.50200 0.00180 0.00000 0.06564 0.06610 -0.43590 D4 -3.13029 0.00006 0.00000 0.04435 0.04477 -3.08552 D5 3.05687 0.00093 0.00000 0.03728 0.03713 3.09400 D6 -0.70332 0.00357 0.00000 -0.00699 -0.00690 -0.71022 D7 1.56912 0.00200 0.00000 0.02436 0.02430 1.59342 D8 0.43118 -0.00116 0.00000 0.01381 0.01370 0.44488 D9 2.95418 0.00148 0.00000 -0.03046 -0.03033 2.92385 D10 -1.05657 -0.00009 0.00000 0.00089 0.00087 -1.05570 D11 -2.02269 0.01084 0.00000 -0.02496 -0.02493 -2.04762 D12 2.18085 0.00531 0.00000 -0.01162 -0.01140 2.16945 D13 0.17974 0.00533 0.00000 -0.01983 -0.01996 0.15978 D14 -2.83257 0.00405 0.00000 -0.05794 -0.05851 -2.89108 D15 0.78132 0.00043 0.00000 -0.05523 -0.05577 0.72555 D16 -0.44678 0.00216 0.00000 0.04364 0.04419 -0.40259 D17 -3.11608 -0.00146 0.00000 0.04635 0.04693 -3.06915 D18 3.12253 0.00235 0.00000 -0.03439 -0.03445 3.08807 D19 -0.72246 0.00945 0.00000 -0.01262 -0.01264 -0.73511 D20 0.45197 -0.00174 0.00000 -0.03316 -0.03319 0.41877 D21 2.89016 0.00535 0.00000 -0.01139 -0.01138 2.87878 D22 1.87519 0.00208 0.00000 0.04261 0.04245 1.91764 D23 -1.93324 0.00848 0.00000 0.05964 0.05954 -1.87370 Item Value Threshold Converged? Maximum Force 0.014168 0.000450 NO RMS Force 0.004452 0.000300 NO Maximum Displacement 0.184220 0.001800 NO RMS Displacement 0.039348 0.001200 NO Predicted change in Energy= 2.544982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668849 -1.373014 0.408499 2 1 0 -0.352419 -1.390617 1.449682 3 1 0 -0.892117 -2.366199 0.019938 4 6 0 -1.436380 -0.279876 -0.037569 5 1 0 -1.912141 -0.375124 -1.014687 6 6 0 -1.123531 1.017834 0.397256 7 1 0 -1.703726 1.850785 0.002631 8 1 0 -0.844071 1.151960 1.440005 9 6 0 1.131172 -1.015476 -0.354159 10 1 0 0.849929 -1.204947 -1.388168 11 1 0 1.717408 -1.826791 0.076034 12 6 0 1.425303 0.305197 0.028411 13 1 0 1.930508 0.448809 0.984427 14 6 0 0.637047 1.371322 -0.435967 15 1 0 0.875608 2.369741 -0.069438 16 1 0 0.322663 1.374745 -1.477258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088347 0.000000 3 H 1.089607 1.813064 0.000000 4 C 1.408201 2.149565 2.156912 0.000000 5 H 2.137059 3.088216 2.464808 1.090954 0.000000 6 C 2.433725 2.739133 3.412858 1.403923 2.134437 7 H 3.410070 3.798246 4.294411 2.147745 2.456226 8 H 2.733166 2.589693 3.794250 2.141076 3.081927 9 C 1.987349 2.365505 2.461321 2.689546 3.179324 10 H 2.358590 3.087638 2.523093 2.811954 2.908114 11 H 2.451667 2.522170 2.665282 3.514574 4.058404 12 C 2.710411 2.838325 3.536504 2.921625 3.562222 13 H 3.226048 2.968451 4.101428 3.593242 4.409226 14 C 3.154341 3.487553 4.063897 2.680351 3.143780 15 H 4.077007 4.237460 5.055884 3.516643 4.024839 16 H 3.476975 4.082884 4.208556 2.811532 2.875824 6 7 8 9 10 6 C 0.000000 7 H 1.089111 0.000000 8 H 1.087848 1.814775 0.000000 9 C 3.127724 4.047147 3.437788 0.000000 10 H 3.467425 4.218172 4.052556 1.088196 0.000000 11 H 4.033114 5.023357 4.158671 1.089483 1.811932 12 C 2.672162 3.490033 2.803509 1.406076 2.149020 13 H 3.161599 4.017103 2.898320 2.138897 3.087356 14 C 1.979608 2.429294 2.400230 2.438782 2.754844 15 H 2.458050 2.632010 2.592047 3.406768 3.810262 16 H 2.394299 2.554005 3.149814 2.761918 2.634531 11 12 13 14 15 11 H 0.000000 12 C 2.152433 0.000000 13 H 2.459460 1.090789 0.000000 14 C 3.414273 1.404855 2.131101 0.000000 15 H 4.282601 2.138710 2.431753 1.089997 0.000000 16 H 3.822024 2.150997 3.082599 1.087720 1.810448 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 -1.222589 -0.976404 0.234731 2 1 0 -1.107473 -1.106022 1.309183 3 1 0 -1.767940 -1.796295 -0.231760 4 6 0 -1.397656 0.328331 -0.265319 5 1 0 -1.712129 0.421496 -1.305803 6 6 0 -0.654724 1.389795 0.275372 7 1 0 -0.775404 2.381210 -0.159019 8 1 0 -0.511226 1.413708 1.353448 9 6 0 0.661517 -1.401534 -0.233205 10 1 0 0.492479 -1.475035 -1.305677 11 1 0 0.790909 -2.375146 0.238292 12 6 0 1.405125 -0.312272 0.254241 13 1 0 1.769103 -0.373765 1.280672 14 6 0 1.203251 0.976059 -0.268320 15 1 0 1.767930 1.794096 0.178946 16 1 0 1.084209 1.091907 -1.343283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5158212 4.0384219 2.4488358 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3704809040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001563 0.001884 -0.004409 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.556391479 A.U. after 13 cycles NFock= 13 Conv=0.87D-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 0.000420695 0.002953918 0.001857961 2 1 -0.001883997 -0.000076708 0.000690258 3 1 0.000152133 0.000333374 -0.000436485 4 6 0.004133870 -0.004157206 -0.002624088 5 1 -0.002392261 -0.000474885 0.001106747 6 6 0.000711183 0.003397902 -0.001768993 7 1 -0.000892009 0.000190405 0.000710736 8 1 0.000407708 0.000604664 0.000311460 9 6 -0.000581494 -0.001120461 -0.002546279 10 1 0.001623641 0.000650461 -0.000738042 11 1 0.000579210 0.000240547 -0.000150935 12 6 -0.001912823 -0.003831140 0.003068570 13 1 0.001462874 -0.000275954 -0.000566227 14 6 -0.000240835 0.001924543 0.001761657 15 1 -0.000906217 0.000449846 -0.000280994 16 1 -0.000681677 -0.000809306 -0.000395345 ------------------------------------------------------------------- Cartesian Forces: Max 0.004157206 RMS 0.001670322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008532933 RMS 0.002215722 Search for a saddle point. Step number 15 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06405 -0.01189 0.01600 0.02431 0.02524 Eigenvalues --- 0.03135 0.03388 0.04081 0.04576 0.05243 Eigenvalues --- 0.06590 0.07094 0.08312 0.10489 0.11178 Eigenvalues --- 0.13760 0.14556 0.15003 0.15262 0.15840 Eigenvalues --- 0.16032 0.16096 0.16252 0.17078 0.20261 Eigenvalues --- 0.21181 0.34835 0.36526 0.36535 0.36759 Eigenvalues --- 0.36789 0.36910 0.36946 0.36952 0.36970 Eigenvalues --- 0.37248 0.39336 0.46309 0.47716 0.47881 Eigenvalues --- 0.63650 0.85503 Eigenvectors required to have negative eigenvalues: R9 R4 D19 A22 D21 1 0.47924 -0.47911 0.32308 0.25149 0.23318 D6 D22 D11 D9 A12 1 0.22096 -0.20634 0.18041 0.16773 -0.15013 RFO step: Lambda0=1.829603757D-04 Lambda=-1.37774578D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.08217496 RMS(Int)= 0.00319533 Iteration 2 RMS(Cart)= 0.00409230 RMS(Int)= 0.00103485 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00103484 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05668 0.00012 0.00000 -0.00584 -0.00584 2.05083 R2 2.05906 -0.00018 0.00000 -0.00389 -0.00389 2.05517 R3 2.66111 -0.00237 0.00000 -0.04786 -0.04784 2.61328 R4 3.75555 0.00064 0.00000 0.20000 0.20014 3.95569 R5 2.06161 0.00009 0.00000 0.00024 0.00024 2.06184 R6 2.65303 0.00088 0.00000 0.02126 0.02123 2.67426 R7 2.05812 0.00036 0.00000 -0.00038 -0.00038 2.05775 R8 2.05573 0.00048 0.00000 0.00063 0.00063 2.05637 R9 3.74092 -0.00223 0.00000 -0.08242 -0.08251 3.65841 R10 4.52457 0.00053 0.00000 -0.13602 -0.13607 4.38850 R11 2.05639 0.00017 0.00000 -0.00446 -0.00446 2.05193 R12 2.05882 0.00007 0.00000 -0.00226 -0.00226 2.05656 R13 2.65710 0.00097 0.00000 -0.03777 -0.03776 2.61934 R14 2.06129 0.00014 0.00000 -0.00058 -0.00058 2.06071 R15 2.65479 0.00346 0.00000 0.02491 0.02488 2.67967 R16 2.05980 0.00012 0.00000 -0.00193 -0.00193 2.05787 R17 2.05549 0.00023 0.00000 -0.01412 -0.01411 2.04139 A1 1.96707 0.00052 0.00000 0.02473 0.02184 1.98892 A2 2.06469 -0.00143 0.00000 0.03086 0.02832 2.09301 A3 2.07479 -0.00009 0.00000 0.01822 0.01567 2.09046 A4 2.04163 0.00294 0.00000 0.02289 0.02146 2.06309 A5 2.09205 -0.00507 0.00000 0.00230 0.00080 2.09285 A6 2.04349 0.00233 0.00000 0.01753 0.01607 2.05955 A7 2.06690 0.00279 0.00000 -0.00438 -0.00471 2.06219 A8 2.05793 -0.00227 0.00000 -0.01446 -0.01501 2.04292 A9 1.60071 0.00029 0.00000 -0.00212 -0.00290 1.59780 A10 1.97129 -0.00029 0.00000 0.00244 0.00274 1.97403 A11 1.49481 0.00066 0.00000 0.06813 0.06855 1.56337 A12 2.18573 -0.00013 0.00000 -0.03430 -0.03454 2.15119 A13 1.96558 0.00048 0.00000 0.02531 0.02219 1.98777 A14 2.06705 -0.00156 0.00000 0.03014 0.02739 2.09444 A15 2.07083 -0.00040 0.00000 0.02187 0.01911 2.08994 A16 2.04768 0.00134 0.00000 0.01046 0.00881 2.05649 A17 2.10074 -0.00145 0.00000 0.01727 0.01561 2.11634 A18 2.03719 0.00115 0.00000 0.01480 0.01323 2.05043 A19 2.05011 0.00377 0.00000 0.02919 0.02951 2.07962 A20 2.07260 -0.00853 0.00000 -0.06273 -0.06244 2.01016 A21 1.96307 0.00411 0.00000 0.04388 0.04398 2.00705 A22 0.95773 -0.00131 0.00000 0.01821 0.01810 0.97583 D1 -2.92992 0.00232 0.00000 0.00849 0.00805 -2.92187 D2 0.70364 0.00116 0.00000 -0.08877 -0.08951 0.61413 D3 -0.43590 0.00088 0.00000 0.13725 0.13799 -0.29791 D4 -3.08552 -0.00028 0.00000 0.03999 0.04043 -3.04510 D5 3.09400 0.00129 0.00000 0.11556 0.11547 -3.07372 D6 -0.71022 0.00153 0.00000 0.09091 0.09087 -0.61935 D7 1.59342 0.00041 0.00000 0.03919 0.03922 1.63264 D8 0.44488 -0.00003 0.00000 0.01674 0.01661 0.46149 D9 2.92385 0.00021 0.00000 -0.00791 -0.00799 2.91586 D10 -1.05570 -0.00091 0.00000 -0.05963 -0.05963 -1.11533 D11 -2.04762 0.00573 0.00000 0.01765 0.01785 -2.02977 D12 2.16945 0.00296 0.00000 0.02238 0.02180 2.19124 D13 0.15978 0.00286 0.00000 -0.02290 -0.02226 0.13752 D14 -2.89108 0.00295 0.00000 -0.02954 -0.03014 -2.92123 D15 0.72555 0.00025 0.00000 -0.13034 -0.13101 0.59453 D16 -0.40259 0.00076 0.00000 0.10380 0.10447 -0.29812 D17 -3.06915 -0.00195 0.00000 0.00301 0.00361 -3.06554 D18 3.08807 0.00314 0.00000 0.10016 0.10020 -3.09491 D19 -0.73511 0.00376 0.00000 0.13285 0.13296 -0.60215 D20 0.41877 0.00040 0.00000 0.00109 0.00083 0.41960 D21 2.87878 0.00102 0.00000 0.03378 0.03359 2.91236 D22 1.91764 0.00169 0.00000 -0.02549 -0.02577 1.89188 D23 -1.87370 0.00247 0.00000 0.00286 0.00250 -1.87120 Item Value Threshold Converged? Maximum Force 0.008533 0.000450 NO RMS Force 0.002216 0.000300 NO Maximum Displacement 0.219641 0.001800 NO RMS Displacement 0.082331 0.001200 NO Predicted change in Energy=-3.653434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682596 -1.333836 0.485323 2 1 0 -0.359827 -1.293294 1.520675 3 1 0 -0.833634 -2.342981 0.109049 4 6 0 -1.404485 -0.284710 -0.053740 5 1 0 -1.892307 -0.436023 -1.017893 6 6 0 -1.127881 1.043176 0.349847 7 1 0 -1.755741 1.841124 -0.043603 8 1 0 -0.845011 1.195674 1.389496 9 6 0 1.163619 -1.012228 -0.447302 10 1 0 0.859520 -1.141009 -1.481701 11 1 0 1.711536 -1.859820 -0.040195 12 6 0 1.391688 0.259400 0.054902 13 1 0 1.892647 0.343347 1.019859 14 6 0 0.631894 1.372185 -0.386922 15 1 0 0.869072 2.362916 -0.002126 16 1 0 0.337911 1.344428 -1.426035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085254 0.000000 3 H 1.087551 1.821819 0.000000 4 C 1.382888 2.141806 2.142160 0.000000 5 H 2.128175 3.086703 2.455051 1.091081 0.000000 6 C 2.422152 2.723938 3.407436 1.415158 2.154783 7 H 3.392900 3.770957 4.287227 2.154681 2.480582 8 H 2.691157 2.539207 3.763210 2.141839 3.091082 9 C 2.093258 2.504559 2.463625 2.698023 3.161688 10 H 2.506888 3.244111 2.615720 2.810345 2.878311 11 H 2.506931 2.654772 2.594920 3.491525 3.996346 12 C 2.650721 2.761730 3.424526 2.850691 3.524079 13 H 3.119383 2.828966 3.934278 3.523939 4.368722 14 C 3.132291 3.424502 4.024452 2.646346 3.168490 15 H 4.038720 4.146926 5.005700 3.490222 4.060919 16 H 3.444970 4.015907 4.162449 2.751949 2.882786 6 7 8 9 10 6 C 0.000000 7 H 1.088913 0.000000 8 H 1.088183 1.816537 0.000000 9 C 3.179796 4.102103 3.504747 0.000000 10 H 3.474909 4.219103 4.075449 1.085837 0.000000 11 H 4.079438 5.071391 4.232729 1.088284 1.822241 12 C 2.655095 3.523899 2.767774 1.386096 2.146042 13 H 3.172108 4.084730 2.890997 2.126412 3.086822 14 C 1.935945 2.457350 2.316909 2.443727 2.750726 15 H 2.419385 2.676496 2.497429 3.417095 3.803515 16 H 2.322295 2.557577 3.057556 2.682077 2.540190 11 12 13 14 15 11 H 0.000000 12 C 2.145330 0.000000 13 H 2.451625 1.090481 0.000000 14 C 3.425158 1.418022 2.151056 0.000000 15 H 4.306124 2.168216 2.484113 1.088977 0.000000 16 H 3.751614 2.116815 3.066230 1.080255 1.829472 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365643 -1.504265 0.306624 2 1 0 -0.218533 -1.472657 1.381396 3 1 0 -0.190070 -2.482694 -0.134532 4 6 0 -1.251689 -0.628975 -0.294349 5 1 0 -1.537475 -0.815113 -1.330755 6 6 0 -1.395172 0.686003 0.208558 7 1 0 -2.146656 1.330426 -0.245007 8 1 0 -1.316154 0.815078 1.286166 9 6 0 1.446261 -0.648297 -0.298399 10 1 0 1.340002 -0.760322 -1.373202 11 1 0 2.132548 -1.361914 0.153402 12 6 0 1.256959 0.591742 0.291288 13 1 0 1.572855 0.716198 1.327565 14 6 0 0.303931 1.510470 -0.217105 15 1 0 0.214131 2.492158 0.245598 16 1 0 0.181467 1.498771 -1.290332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5101273 4.0644856 2.4779247 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9104369894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.14D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.942144 0.002583 0.006903 -0.335129 Ang= 39.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.555100268 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0099 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 -0.009173379 -0.007674525 -0.006859275 2 1 0.003505042 0.001021812 -0.000092328 3 1 -0.002787272 -0.001116007 0.001610536 4 6 -0.008142837 -0.001923708 0.002355856 5 1 -0.000305995 0.000208893 0.000820384 6 6 0.012172349 0.001843835 0.000070582 7 1 0.001682829 0.001386298 -0.000833643 8 1 -0.005368824 0.000221823 0.002099614 9 6 0.008401753 0.004276978 0.006749090 10 1 -0.003652208 -0.000279499 0.000245199 11 1 0.001226897 0.000426183 -0.000525324 12 6 0.011070175 0.004008794 -0.001139722 13 1 0.000518862 -0.000376805 -0.000036417 14 6 -0.012168313 -0.007606764 0.004264874 15 1 0.000865652 -0.000242790 -0.001779495 16 1 0.002155269 0.005825482 -0.006949930 ------------------------------------------------------------------- Cartesian Forces: Max 0.012172349 RMS 0.004758531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.029867600 RMS 0.007686054 Search for a saddle point. Step number 16 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10057 0.01571 0.02247 0.02374 0.02734 Eigenvalues --- 0.02890 0.03430 0.04002 0.04398 0.05633 Eigenvalues --- 0.06616 0.07398 0.09067 0.10673 0.10988 Eigenvalues --- 0.13680 0.14864 0.15352 0.15554 0.15886 Eigenvalues --- 0.16037 0.16097 0.16268 0.17090 0.20499 Eigenvalues --- 0.21337 0.35125 0.36526 0.36535 0.36759 Eigenvalues --- 0.36796 0.36911 0.36947 0.36953 0.36970 Eigenvalues --- 0.37251 0.39570 0.46777 0.47716 0.48024 Eigenvalues --- 0.68713 0.85500 Eigenvectors required to have negative eigenvalues: R4 R9 D11 A22 D9 1 0.64638 -0.45014 -0.16616 -0.16525 -0.15074 D3 D15 D21 R13 D22 1 0.14831 -0.14662 -0.13773 -0.13590 0.13219 RFO step: Lambda0=5.345624200D-03 Lambda=-8.03776603D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05471438 RMS(Int)= 0.00173804 Iteration 2 RMS(Cart)= 0.00185263 RMS(Int)= 0.00079742 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00079742 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05083 0.00099 0.00000 0.00566 0.00566 2.05649 R2 2.05517 0.00087 0.00000 0.00331 0.00331 2.05848 R3 2.61328 0.00129 0.00000 0.03860 0.03864 2.65192 R4 3.95569 0.01109 0.00000 -0.15836 -0.15821 3.79748 R5 2.06184 -0.00062 0.00000 -0.00043 -0.00043 2.06141 R6 2.67426 0.01073 0.00000 -0.01500 -0.01503 2.65923 R7 2.05775 0.00035 0.00000 0.00109 0.00109 2.05883 R8 2.05637 0.00064 0.00000 0.00045 0.00045 2.05682 R9 3.65841 0.00138 0.00000 0.09069 0.09058 3.74898 R10 4.38850 -0.00594 0.00000 0.09106 0.09103 4.47953 R11 2.05193 0.00082 0.00000 0.00460 0.00460 2.05653 R12 2.05656 0.00009 0.00000 0.00199 0.00199 2.05855 R13 2.61934 -0.00601 0.00000 0.03173 0.03176 2.65110 R14 2.06071 0.00018 0.00000 0.00066 0.00066 2.06137 R15 2.67967 0.00237 0.00000 -0.01996 -0.02000 2.65968 R16 2.05787 -0.00066 0.00000 0.00096 0.00096 2.05883 R17 2.04139 0.01140 0.00000 0.01308 0.01308 2.05447 A1 1.98892 -0.00006 0.00000 -0.01367 -0.01625 1.97266 A2 2.09301 0.00119 0.00000 -0.02712 -0.02925 2.06376 A3 2.09046 -0.00103 0.00000 -0.01343 -0.01555 2.07491 A4 2.06309 -0.00959 0.00000 -0.01158 -0.01188 2.05121 A5 2.09285 0.01609 0.00000 0.00157 0.00113 2.09398 A6 2.05955 -0.00621 0.00000 -0.00655 -0.00685 2.05270 A7 2.06219 -0.00984 0.00000 0.00942 0.00917 2.07136 A8 2.04292 0.00857 0.00000 0.01396 0.01372 2.05664 A9 1.59780 0.00065 0.00000 -0.00220 -0.00263 1.59518 A10 1.97403 -0.00148 0.00000 -0.00239 -0.00251 1.97153 A11 1.56337 0.00065 0.00000 -0.04742 -0.04709 1.51628 A12 2.15119 -0.00047 0.00000 0.01666 0.01664 2.16783 A13 1.98777 0.00037 0.00000 -0.01260 -0.01537 1.97240 A14 2.09444 0.00117 0.00000 -0.02688 -0.02915 2.06529 A15 2.08994 -0.00073 0.00000 -0.01644 -0.01871 2.07123 A16 2.05649 -0.00517 0.00000 -0.00271 -0.00312 2.05337 A17 2.11634 0.00425 0.00000 -0.01245 -0.01299 2.10336 A18 2.05043 -0.00038 0.00000 -0.00189 -0.00227 2.04815 A19 2.07962 -0.01214 0.00000 -0.01420 -0.01400 2.06562 A20 2.01016 0.02987 0.00000 0.05120 0.05134 2.06150 A21 2.00705 -0.01816 0.00000 -0.03303 -0.03308 1.97397 A22 0.97583 0.00392 0.00000 0.00563 0.00551 0.98134 D1 -2.92187 -0.00344 0.00000 0.02131 0.02069 -2.90118 D2 0.61413 -0.00274 0.00000 0.06891 0.06823 0.68236 D3 -0.29791 -0.00324 0.00000 -0.10011 -0.09944 -0.39735 D4 -3.04510 -0.00254 0.00000 -0.05252 -0.05190 -3.09700 D5 -3.07372 -0.00322 0.00000 -0.08321 -0.08342 3.12604 D6 -0.61935 -0.00773 0.00000 -0.05344 -0.05342 -0.67277 D7 1.63264 -0.00401 0.00000 -0.02852 -0.02858 1.60406 D8 0.46149 -0.00176 0.00000 -0.03459 -0.03473 0.42676 D9 2.91586 -0.00627 0.00000 -0.00481 -0.00473 2.91113 D10 -1.11533 -0.00255 0.00000 0.02010 0.02011 -1.09522 D11 -2.02977 -0.02139 0.00000 -0.00433 -0.00399 -2.03375 D12 2.19124 -0.01156 0.00000 -0.01247 -0.01263 2.17861 D13 0.13752 -0.01005 0.00000 0.01982 0.01994 0.15746 D14 -2.92123 -0.00511 0.00000 0.04478 0.04409 -2.87714 D15 0.59453 -0.00105 0.00000 0.09622 0.09551 0.69005 D16 -0.29812 -0.00327 0.00000 -0.07995 -0.07925 -0.37736 D17 -3.06554 0.00079 0.00000 -0.02851 -0.02782 -3.09336 D18 -3.09491 -0.00669 0.00000 -0.06865 -0.06882 3.11945 D19 -0.60215 -0.01343 0.00000 -0.07383 -0.07382 -0.67597 D20 0.41960 -0.00164 0.00000 -0.01722 -0.01738 0.40222 D21 2.91236 -0.00839 0.00000 -0.02240 -0.02238 2.88998 D22 1.89188 0.00242 0.00000 0.00745 0.00716 1.89904 D23 -1.87120 -0.00274 0.00000 0.00792 0.00754 -1.86366 Item Value Threshold Converged? Maximum Force 0.029868 0.000450 NO RMS Force 0.007686 0.000300 NO Maximum Displacement 0.131549 0.001800 NO RMS Displacement 0.054958 0.001200 NO Predicted change in Energy=-1.470078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667639 -1.361818 0.430522 2 1 0 -0.363976 -1.355039 1.475523 3 1 0 -0.880498 -2.362006 0.055167 4 6 0 -1.426719 -0.282633 -0.047495 5 1 0 -1.917640 -0.400694 -1.014457 6 6 0 -1.136037 1.025874 0.380920 7 1 0 -1.729232 1.849547 -0.014891 8 1 0 -0.852729 1.168628 1.422081 9 6 0 1.138357 -1.018188 -0.380979 10 1 0 0.857042 -1.174926 -1.420513 11 1 0 1.726100 -1.838425 0.029418 12 6 0 1.419542 0.289285 0.042802 13 1 0 1.937074 0.412477 0.995111 14 6 0 0.646702 1.371583 -0.417887 15 1 0 0.882596 2.369506 -0.049803 16 1 0 0.323463 1.365178 -1.455882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088248 0.000000 3 H 1.089300 1.816092 0.000000 4 C 1.403333 2.144542 2.152368 0.000000 5 H 2.138744 3.086202 2.463026 1.090851 0.000000 6 C 2.433707 2.731845 3.413084 1.407205 2.143146 7 H 3.411487 3.788750 4.296793 2.153780 2.469456 8 H 2.724079 2.571114 3.786106 2.143659 3.087641 9 C 2.009537 2.411862 2.464112 2.689214 3.181464 10 H 2.405392 3.148070 2.570181 2.810148 2.909154 11 H 2.473464 2.587141 2.658788 3.516628 4.053836 12 C 2.689386 2.817344 3.509941 2.904557 3.568004 13 H 3.201783 2.941044 4.064476 3.589611 4.422491 14 C 3.149409 3.470006 4.061503 2.678189 3.173754 15 H 4.068996 4.213407 5.050419 3.516644 4.055354 16 H 3.460826 4.057744 4.198177 2.786032 2.887162 6 7 8 9 10 6 C 0.000000 7 H 1.089488 0.000000 8 H 1.088420 1.815709 0.000000 9 C 3.151436 4.071976 3.463757 0.000000 10 H 3.472901 4.220429 4.061514 1.088271 0.000000 11 H 4.064429 5.053951 4.199075 1.089337 1.815982 12 C 2.681021 3.514616 2.799798 1.402904 2.145137 13 H 3.193352 4.065351 2.921826 2.139714 3.085702 14 C 1.983876 2.456810 2.382219 2.440101 2.744852 15 H 2.462874 2.663311 2.572918 3.413438 3.800329 16 H 2.370466 2.554334 3.115242 2.738595 2.595783 11 12 13 14 15 11 H 0.000000 12 C 2.149722 0.000000 13 H 2.458380 1.090829 0.000000 14 C 3.416040 1.407439 2.140446 0.000000 15 H 4.292372 2.150397 2.456366 1.089487 0.000000 16 H 3.799550 2.145924 3.085247 1.087179 1.816140 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948864 -1.233819 0.259439 2 1 0 -0.814894 -1.302689 1.337212 3 1 0 -1.270690 -2.172094 -0.190720 4 6 0 -1.425881 -0.026972 -0.274713 5 1 0 -1.773373 -0.035759 -1.308701 6 6 0 -0.983234 1.199640 0.254164 7 1 0 -1.355952 2.123851 -0.186177 8 1 0 -0.844918 1.268244 1.331578 9 6 0 0.993248 -1.201419 -0.255724 10 1 0 0.854195 -1.284169 -1.331898 11 1 0 1.358989 -2.121575 0.198371 12 6 0 1.427200 0.025965 0.267109 13 1 0 1.803739 0.035351 1.290846 14 6 0 0.934644 1.237975 -0.251839 15 1 0 1.279611 2.170062 0.194474 16 1 0 0.780611 1.310563 -1.325600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5062845 4.0320381 2.4492735 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2344386409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.38D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976082 -0.000887 -0.005771 0.217325 Ang= -25.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.556796680 A.U. after 13 cycles NFock= 13 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 -0.000795946 0.000111054 -0.001730422 2 1 0.000505866 -0.000020188 -0.000277492 3 1 -0.000393495 0.000043695 0.000136664 4 6 -0.000173603 -0.000847035 0.000382766 5 1 -0.001113037 -0.000042179 0.000712804 6 6 0.002550013 0.000264429 -0.000466442 7 1 0.000242237 0.000013855 -0.000116805 8 1 -0.001222368 0.000233773 0.000281260 9 6 0.000354717 0.000831311 0.001241844 10 1 -0.000446763 -0.000190053 0.000319897 11 1 0.000119686 0.000030515 -0.000110456 12 6 0.001421467 0.000373512 0.000125481 13 1 0.000466218 -0.000107771 -0.000366517 14 6 -0.002305709 -0.001471129 0.001121686 15 1 -0.000420857 0.000060207 -0.000139827 16 1 0.001211575 0.000716003 -0.001114440 ------------------------------------------------------------------- Cartesian Forces: Max 0.002550013 RMS 0.000825474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004163259 RMS 0.001202808 Search for a saddle point. Step number 17 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07322 0.01231 0.02173 0.02407 0.02691 Eigenvalues --- 0.03060 0.03447 0.03945 0.04307 0.05572 Eigenvalues --- 0.06551 0.07399 0.09154 0.10648 0.11143 Eigenvalues --- 0.13436 0.15000 0.15226 0.15348 0.15878 Eigenvalues --- 0.16033 0.16119 0.16293 0.17071 0.20459 Eigenvalues --- 0.21347 0.35215 0.36527 0.36535 0.36758 Eigenvalues --- 0.36796 0.36909 0.36947 0.36954 0.36971 Eigenvalues --- 0.37239 0.39587 0.46937 0.47710 0.48080 Eigenvalues --- 0.69149 0.85436 Eigenvectors required to have negative eigenvalues: R4 R9 D9 D3 D15 1 0.66703 -0.43101 -0.17739 0.17117 -0.16500 D21 A22 R10 D11 R13 1 -0.14635 -0.14594 -0.14566 -0.14264 -0.13422 RFO step: Lambda0=1.261207793D-04 Lambda=-3.84347504D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01452051 RMS(Int)= 0.00011752 Iteration 2 RMS(Cart)= 0.00019395 RMS(Int)= 0.00003071 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05649 -0.00013 0.00000 0.00024 0.00024 2.05673 R2 2.05848 0.00000 0.00000 0.00037 0.00037 2.05885 R3 2.65192 -0.00091 0.00000 0.00726 0.00726 2.65917 R4 3.79748 0.00081 0.00000 -0.04608 -0.04608 3.75139 R5 2.06141 -0.00012 0.00000 -0.00037 -0.00037 2.06104 R6 2.65923 0.00120 0.00000 -0.00428 -0.00428 2.65495 R7 2.05883 -0.00008 0.00000 -0.00001 -0.00001 2.05883 R8 2.05682 -0.00002 0.00000 -0.00042 -0.00042 2.05640 R9 3.74898 -0.00048 0.00000 0.01195 0.01195 3.76093 R10 4.47953 -0.00086 0.00000 0.02132 0.02133 4.50086 R11 2.05653 -0.00016 0.00000 -0.00031 -0.00031 2.05623 R12 2.05855 0.00000 0.00000 0.00016 0.00016 2.05871 R13 2.65110 -0.00093 0.00000 0.00707 0.00707 2.65817 R14 2.06137 -0.00011 0.00000 -0.00039 -0.00039 2.06098 R15 2.65968 0.00052 0.00000 -0.00595 -0.00595 2.65373 R16 2.05883 -0.00008 0.00000 0.00007 0.00007 2.05890 R17 2.05447 0.00191 0.00000 0.00383 0.00383 2.05830 A1 1.97266 -0.00003 0.00000 -0.00397 -0.00408 1.96859 A2 2.06376 0.00059 0.00000 -0.00348 -0.00357 2.06019 A3 2.07491 -0.00047 0.00000 -0.00581 -0.00589 2.06902 A4 2.05121 -0.00143 0.00000 0.00042 0.00042 2.05162 A5 2.09398 0.00221 0.00000 0.00156 0.00156 2.09554 A6 2.05270 -0.00069 0.00000 0.00037 0.00036 2.05306 A7 2.07136 -0.00171 0.00000 -0.00161 -0.00160 2.06976 A8 2.05664 0.00146 0.00000 0.00176 0.00172 2.05835 A9 1.59518 0.00004 0.00000 0.00840 0.00837 1.60355 A10 1.97153 -0.00031 0.00000 -0.00255 -0.00254 1.96898 A11 1.51628 0.00077 0.00000 -0.01082 -0.01081 1.50547 A12 2.16783 -0.00051 0.00000 0.00456 0.00451 2.17234 A13 1.97240 -0.00010 0.00000 -0.00510 -0.00519 1.96720 A14 2.06529 0.00047 0.00000 -0.00366 -0.00374 2.06155 A15 2.07123 -0.00015 0.00000 -0.00435 -0.00443 2.06680 A16 2.05337 -0.00088 0.00000 0.00227 0.00227 2.05564 A17 2.10336 0.00040 0.00000 -0.00759 -0.00760 2.09576 A18 2.04815 0.00028 0.00000 0.00331 0.00330 2.05145 A19 2.06562 -0.00129 0.00000 -0.00142 -0.00144 2.06418 A20 2.06150 0.00416 0.00000 0.00235 0.00233 2.06383 A21 1.97397 -0.00284 0.00000 -0.00790 -0.00792 1.96605 A22 0.98134 0.00025 0.00000 -0.00323 -0.00323 0.97811 D1 -2.90118 -0.00043 0.00000 0.02328 0.02326 -2.87792 D2 0.68236 -0.00046 0.00000 0.01745 0.01743 0.69979 D3 -0.39735 -0.00028 0.00000 0.00000 0.00002 -0.39733 D4 -3.09700 -0.00031 0.00000 -0.00583 -0.00581 -3.10281 D5 3.12604 -0.00070 0.00000 -0.02777 -0.02777 3.09827 D6 -0.67277 -0.00171 0.00000 -0.03250 -0.03251 -0.70528 D7 1.60406 -0.00160 0.00000 -0.02004 -0.02003 1.58403 D8 0.42676 -0.00055 0.00000 -0.03362 -0.03362 0.39314 D9 2.91113 -0.00156 0.00000 -0.03834 -0.03836 2.87277 D10 -1.09522 -0.00145 0.00000 -0.02589 -0.02587 -1.12110 D11 -2.03375 -0.00330 0.00000 0.00201 0.00197 -2.03178 D12 2.17861 -0.00159 0.00000 0.00402 0.00402 2.18263 D13 0.15746 -0.00162 0.00000 0.01384 0.01387 0.17132 D14 -2.87714 -0.00069 0.00000 0.01524 0.01522 -2.86192 D15 0.69005 -0.00022 0.00000 0.01956 0.01954 0.70958 D16 -0.37736 -0.00037 0.00000 -0.00800 -0.00797 -0.38533 D17 -3.09336 0.00010 0.00000 -0.00368 -0.00365 -3.09702 D18 3.11945 -0.00135 0.00000 -0.01669 -0.01669 3.10277 D19 -0.67597 -0.00234 0.00000 -0.03060 -0.03060 -0.70657 D20 0.40222 -0.00061 0.00000 -0.01215 -0.01214 0.39008 D21 2.88998 -0.00160 0.00000 -0.02606 -0.02606 2.86392 D22 1.89904 0.00030 0.00000 0.00759 0.00758 1.90662 D23 -1.86366 -0.00025 0.00000 -0.00354 -0.00352 -1.86718 Item Value Threshold Converged? Maximum Force 0.004163 0.000450 NO RMS Force 0.001203 0.000300 NO Maximum Displacement 0.048751 0.001800 NO RMS Displacement 0.014589 0.001200 NO Predicted change in Energy=-1.310680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660029 -1.366870 0.418453 2 1 0 -0.353943 -1.366840 1.462900 3 1 0 -0.885992 -2.365067 0.044901 4 6 0 -1.431334 -0.284944 -0.044861 5 1 0 -1.943438 -0.403184 -1.000528 6 6 0 -1.137647 1.021702 0.379729 7 1 0 -1.723855 1.845729 -0.025629 8 1 0 -0.866712 1.169872 1.423194 9 6 0 1.128525 -1.015623 -0.368010 10 1 0 0.847623 -1.175245 -1.407046 11 1 0 1.720906 -1.834729 0.038175 12 6 0 1.428079 0.295604 0.043818 13 1 0 1.958100 0.423132 0.988418 14 6 0 0.652544 1.372228 -0.416038 15 1 0 0.887435 2.371018 -0.049560 16 1 0 0.336145 1.371566 -1.458278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088374 0.000000 3 H 1.089494 1.813906 0.000000 4 C 1.407173 2.145837 2.152293 0.000000 5 H 2.142273 3.086034 2.461727 1.090656 0.000000 6 C 2.436164 2.737259 3.412572 1.404939 2.141193 7 H 3.413170 3.796443 4.293925 2.150746 2.460946 8 H 2.736290 2.588323 3.794187 2.142539 3.083549 9 C 1.985151 2.381868 2.459629 2.681640 3.195640 10 H 2.375327 3.117219 2.555239 2.800326 2.924270 11 H 2.456085 2.560031 2.660305 3.513594 4.068862 12 C 2.695249 2.820127 3.526202 2.919099 3.598067 13 H 3.222355 2.962208 4.093061 3.613489 4.456535 14 C 3.149902 3.470723 4.067792 2.688222 3.198881 15 H 4.072528 4.219021 5.058109 3.525741 4.076074 16 H 3.466051 4.063049 4.208989 2.804595 2.925025 6 7 8 9 10 6 C 0.000000 7 H 1.089484 0.000000 8 H 1.088200 1.813992 0.000000 9 C 3.137729 4.054705 3.459157 0.000000 10 H 3.458386 4.200845 4.055709 1.088109 0.000000 11 H 4.055513 5.041451 4.200199 1.089421 1.812790 12 C 2.687565 3.513175 2.816573 1.406645 2.146004 13 H 3.211299 4.075398 2.954017 2.144320 3.086457 14 C 1.990200 2.454363 2.394130 2.435302 2.740396 15 H 2.471012 2.663707 2.586269 3.410113 3.797411 16 H 2.381751 2.553608 3.128966 2.741390 2.598168 11 12 13 14 15 11 H 0.000000 12 C 2.150372 0.000000 13 H 2.461130 1.090621 0.000000 14 C 3.410613 1.404293 2.139569 0.000000 15 H 4.288436 2.146708 2.453157 1.089523 0.000000 16 H 3.799640 2.146231 3.084897 1.089208 1.813095 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 -1.068153 -1.130726 0.252613 2 1 0 -0.935641 -1.222178 1.329012 3 1 0 -1.504422 -2.022489 -0.196192 4 6 0 -1.427884 0.127340 -0.265075 5 1 0 -1.802157 0.163261 -1.288871 6 6 0 -0.849070 1.295561 0.258459 7 1 0 -1.113947 2.253637 -0.187530 8 1 0 -0.708429 1.356144 1.335831 9 6 0 0.844814 -1.295983 -0.251439 10 1 0 0.690857 -1.364753 -1.326404 11 1 0 1.116792 -2.251090 0.196486 12 6 0 1.432398 -0.124968 0.260538 13 1 0 1.827925 -0.156997 1.276406 14 6 0 1.066654 1.129191 -0.254588 15 1 0 1.512624 2.019032 0.188533 16 1 0 0.923852 1.222944 -1.330317 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5178290 4.0260467 2.4449419 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2263140825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998543 -0.000527 -0.002281 0.053918 Ang= -6.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.556831969 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 0.001324400 0.001504491 -0.000100043 2 1 -0.000466139 -0.000256253 0.000164671 3 1 0.000112447 0.000000029 -0.000092919 4 6 0.000327614 -0.000631858 -0.000319005 5 1 -0.000384420 -0.000073716 0.000200864 6 6 0.000200606 0.000574501 0.000028313 7 1 -0.000289880 -0.000089918 0.000157512 8 1 0.000339460 0.000364892 -0.000037406 9 6 -0.000734995 -0.000796096 -0.000035112 10 1 0.000513458 0.000069562 -0.000249438 11 1 0.000245037 -0.000110269 -0.000103949 12 6 -0.000250168 -0.001128151 0.000693223 13 1 0.000107443 -0.000272031 -0.000070601 14 6 -0.000864056 0.000601948 -0.000963481 15 1 -0.000589377 0.000221961 0.000238927 16 1 0.000408572 0.000020910 0.000488443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504491 RMS 0.000506022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001952057 RMS 0.000742968 Search for a saddle point. Step number 18 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08507 0.01233 0.02136 0.02416 0.02851 Eigenvalues --- 0.02958 0.03355 0.03750 0.04196 0.05650 Eigenvalues --- 0.06557 0.07464 0.08728 0.10799 0.11333 Eigenvalues --- 0.12971 0.15112 0.15208 0.15469 0.15842 Eigenvalues --- 0.16057 0.16117 0.16344 0.17063 0.20576 Eigenvalues --- 0.21468 0.35280 0.36531 0.36537 0.36758 Eigenvalues --- 0.36802 0.36915 0.36947 0.36957 0.36972 Eigenvalues --- 0.37252 0.39752 0.47097 0.47716 0.48166 Eigenvalues --- 0.72453 0.85788 Eigenvectors required to have negative eigenvalues: R4 R9 D15 D3 D11 1 0.65116 -0.42580 -0.16917 0.16291 -0.16131 D5 A22 D21 D9 D18 1 0.15153 -0.14732 -0.14198 -0.14063 0.13911 RFO step: Lambda0=9.971360513D-06 Lambda=-1.02223183D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00733529 RMS(Int)= 0.00004508 Iteration 2 RMS(Cart)= 0.00004594 RMS(Int)= 0.00000966 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05673 0.00003 0.00000 -0.00023 -0.00023 2.05650 R2 2.05885 0.00000 0.00000 0.00008 0.00008 2.05892 R3 2.65917 -0.00064 0.00000 -0.00230 -0.00230 2.65687 R4 3.75139 -0.00074 0.00000 -0.00297 -0.00297 3.74842 R5 2.06104 0.00002 0.00000 -0.00022 -0.00022 2.06082 R6 2.65495 -0.00052 0.00000 0.00223 0.00223 2.65718 R7 2.05883 0.00004 0.00000 0.00023 0.00023 2.05905 R8 2.05640 0.00009 0.00000 0.00015 0.00015 2.05655 R9 3.76093 -0.00137 0.00000 -0.01649 -0.01648 3.74445 R10 4.50086 0.00093 0.00000 -0.00023 -0.00024 4.50062 R11 2.05623 0.00008 0.00000 0.00044 0.00044 2.05667 R12 2.05871 0.00019 0.00000 0.00051 0.00051 2.05921 R13 2.65817 0.00074 0.00000 -0.00071 -0.00071 2.65747 R14 2.06098 -0.00004 0.00000 -0.00028 -0.00028 2.06070 R15 2.65373 0.00195 0.00000 0.00490 0.00490 2.65863 R16 2.05890 0.00015 0.00000 0.00025 0.00025 2.05915 R17 2.05830 -0.00113 0.00000 -0.00181 -0.00181 2.05649 A1 1.96859 -0.00007 0.00000 -0.00229 -0.00231 1.96628 A2 2.06019 -0.00014 0.00000 0.00002 0.00001 2.06020 A3 2.06902 -0.00001 0.00000 -0.00286 -0.00287 2.06615 A4 2.05162 0.00092 0.00000 0.00268 0.00264 2.05426 A5 2.09554 -0.00178 0.00000 0.00084 0.00080 2.09634 A6 2.05306 0.00075 0.00000 0.00266 0.00262 2.05568 A7 2.06976 0.00062 0.00000 -0.00335 -0.00335 2.06640 A8 2.05835 -0.00021 0.00000 0.00195 0.00194 2.06030 A9 1.60355 -0.00049 0.00000 0.00040 0.00041 1.60396 A10 1.96898 -0.00013 0.00000 -0.00153 -0.00153 1.96746 A11 1.50547 0.00054 0.00000 0.00789 0.00790 1.51336 A12 2.17234 -0.00022 0.00000 -0.00431 -0.00431 2.16804 A13 1.96720 -0.00004 0.00000 0.00007 0.00007 1.96727 A14 2.06155 -0.00033 0.00000 -0.00004 -0.00004 2.06151 A15 2.06680 -0.00003 0.00000 0.00053 0.00053 2.06733 A16 2.05564 -0.00032 0.00000 -0.00222 -0.00222 2.05341 A17 2.09576 0.00074 0.00000 0.00141 0.00140 2.09716 A18 2.05145 -0.00013 0.00000 0.00264 0.00264 2.05409 A19 2.06418 0.00077 0.00000 0.00207 0.00207 2.06625 A20 2.06383 -0.00172 0.00000 -0.00140 -0.00140 2.06243 A21 1.96605 0.00111 0.00000 -0.00019 -0.00019 1.96586 A22 0.97811 -0.00114 0.00000 -0.00807 -0.00808 0.97003 D1 -2.87792 0.00046 0.00000 0.02129 0.02129 -2.85664 D2 0.69979 0.00053 0.00000 0.00527 0.00526 0.70505 D3 -0.39733 0.00009 0.00000 0.01240 0.01241 -0.38492 D4 -3.10281 0.00016 0.00000 -0.00362 -0.00362 -3.10643 D5 3.09827 -0.00003 0.00000 0.00561 0.00561 3.10388 D6 -0.70528 0.00036 0.00000 0.00048 0.00048 -0.70480 D7 1.58403 -0.00038 0.00000 -0.00358 -0.00358 1.58046 D8 0.39314 0.00001 0.00000 -0.01042 -0.01043 0.38271 D9 2.87277 0.00040 0.00000 -0.01556 -0.01556 2.85721 D10 -1.12110 -0.00034 0.00000 -0.01962 -0.01962 -1.14071 D11 -2.03178 0.00163 0.00000 0.00225 0.00225 -2.02953 D12 2.18263 0.00098 0.00000 0.00561 0.00560 2.18823 D13 0.17132 0.00080 0.00000 0.00285 0.00285 0.17417 D14 -2.86192 0.00083 0.00000 0.00081 0.00081 -2.86111 D15 0.70958 0.00013 0.00000 -0.00445 -0.00444 0.70514 D16 -0.38533 0.00018 0.00000 0.00171 0.00171 -0.38362 D17 -3.09702 -0.00052 0.00000 -0.00354 -0.00354 -3.10056 D18 3.10277 0.00071 0.00000 -0.00171 -0.00170 3.10107 D19 -0.70657 0.00137 0.00000 -0.00104 -0.00103 -0.70760 D20 0.39008 0.00006 0.00000 -0.00579 -0.00579 0.38429 D21 2.86392 0.00072 0.00000 -0.00512 -0.00512 2.85881 D22 1.90662 0.00086 0.00000 0.00513 0.00513 1.91176 D23 -1.86718 0.00143 0.00000 0.00663 0.00663 -1.86055 Item Value Threshold Converged? Maximum Force 0.001952 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.023392 0.001800 NO RMS Displacement 0.007339 0.001200 NO Predicted change in Energy=-4.622227D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656125 -1.363626 0.416294 2 1 0 -0.351681 -1.365177 1.461094 3 1 0 -0.887492 -2.361481 0.045023 4 6 0 -1.427987 -0.283083 -0.045618 5 1 0 -1.955817 -0.405118 -0.992076 6 6 0 -1.133934 1.025440 0.376847 7 1 0 -1.727190 1.845708 -0.026196 8 1 0 -0.859906 1.177230 1.419065 9 6 0 1.132083 -1.018722 -0.369799 10 1 0 0.855158 -1.176313 -1.410454 11 1 0 1.725973 -1.837186 0.036197 12 6 0 1.424557 0.292151 0.046940 13 1 0 1.951644 0.416571 0.993426 14 6 0 0.648850 1.370673 -0.416093 15 1 0 0.876482 2.369543 -0.044890 16 1 0 0.341788 1.371739 -1.460124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088254 0.000000 3 H 1.089535 1.812449 0.000000 4 C 1.405954 2.144655 2.149440 0.000000 5 H 2.142765 3.084316 2.458506 1.090540 0.000000 6 C 2.436697 2.739080 3.412048 1.406120 2.143813 7 H 3.412155 3.796556 4.290758 2.149802 2.459962 8 H 2.739166 2.593047 3.796213 2.144884 3.085198 9 C 1.983579 2.381964 2.460440 2.683322 3.209184 10 H 2.378250 3.120564 2.561224 2.805956 2.944718 11 H 2.458277 2.563156 2.665551 3.517015 4.082125 12 C 2.684633 2.810976 3.519564 2.911437 3.604533 13 H 3.209772 2.949346 4.083838 3.604307 4.459331 14 C 3.142009 3.465512 4.062259 2.680562 3.204603 15 H 4.061789 4.210048 5.049978 3.513830 4.076496 16 H 3.463957 4.062650 4.208745 2.805595 2.941985 6 7 8 9 10 6 C 0.000000 7 H 1.089604 0.000000 8 H 1.088279 1.813236 0.000000 9 C 3.141800 4.061830 3.462695 0.000000 10 H 3.463907 4.209193 4.060393 1.088341 0.000000 11 H 4.060756 5.048955 4.205449 1.089689 1.813249 12 C 2.681870 3.514598 2.807999 1.406271 2.145833 13 H 3.204946 4.076258 2.943566 2.142458 3.085158 14 C 1.981479 2.454230 2.383604 2.438209 2.741980 15 H 2.454842 2.655911 2.565115 3.413391 3.799779 16 H 2.381626 2.561536 3.125961 2.743661 2.599728 11 12 13 14 15 11 H 0.000000 12 C 2.150591 0.000000 13 H 2.458991 1.090475 0.000000 14 C 3.413960 1.406887 2.143438 0.000000 15 H 4.292410 2.150437 2.459303 1.089656 0.000000 16 H 3.801598 2.146891 3.086079 1.088250 1.812291 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965657 -1.213579 0.252809 2 1 0 -0.827119 -1.294359 1.329181 3 1 0 -1.331568 -2.137547 -0.193821 4 6 0 -1.430862 0.008456 -0.263839 5 1 0 -1.824941 0.011771 -1.280682 6 6 0 -0.950464 1.223068 0.256843 7 1 0 -1.302872 2.153111 -0.188201 8 1 0 -0.810698 1.298633 1.333461 9 6 0 0.952414 -1.224461 -0.252631 10 1 0 0.808463 -1.305146 -1.328389 11 1 0 1.305352 -2.152917 0.195508 12 6 0 1.432602 -0.007132 0.262274 13 1 0 1.826430 -0.007961 1.279149 14 6 0 0.963442 1.213721 -0.256126 15 1 0 1.325945 2.139440 0.189951 16 1 0 0.822156 1.294543 -1.332134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5125768 4.0426909 2.4495331 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3373819170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999127 0.000263 -0.000223 -0.041766 Ang= 4.79 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.556960381 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 0.000259322 0.000207372 0.000166463 2 1 -0.000002737 -0.000070378 0.000089862 3 1 0.000199290 -0.000084840 -0.000160950 4 6 -0.000790048 -0.000463546 0.000395465 5 1 0.000196954 0.000142070 -0.000083000 6 6 0.000640802 0.000271597 -0.000646610 7 1 -0.000077751 0.000041458 0.000091250 8 1 0.000023821 0.000117970 0.000015217 9 6 -0.000635037 0.000075331 -0.000083692 10 1 0.000335844 -0.000004801 -0.000063781 11 1 -0.000020136 0.000047867 -0.000012803 12 6 0.000316400 -0.000022145 -0.000398954 13 1 -0.000108466 0.000052796 0.000064330 14 6 -0.000522780 -0.000251153 0.000725559 15 1 0.000095567 0.000011066 -0.000014297 16 1 0.000088957 -0.000070662 -0.000084059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790048 RMS 0.000285949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000898063 RMS 0.000244842 Search for a saddle point. Step number 19 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06291 0.00824 0.01865 0.02406 0.02588 Eigenvalues --- 0.03178 0.03447 0.03897 0.04856 0.05644 Eigenvalues --- 0.06562 0.07492 0.08517 0.10825 0.11417 Eigenvalues --- 0.12833 0.15138 0.15268 0.15575 0.15821 Eigenvalues --- 0.16066 0.16127 0.16401 0.17058 0.20665 Eigenvalues --- 0.21629 0.35305 0.36532 0.36538 0.36758 Eigenvalues --- 0.36803 0.36921 0.36947 0.36961 0.36973 Eigenvalues --- 0.37258 0.39755 0.47084 0.47720 0.48200 Eigenvalues --- 0.73411 0.86105 Eigenvectors required to have negative eigenvalues: R4 R9 D15 A22 D3 1 0.65678 -0.44075 -0.17493 -0.15325 0.15192 D11 D5 R10 R13 D18 1 -0.15185 0.14243 -0.14088 -0.13630 0.13625 RFO step: Lambda0=5.463378457D-07 Lambda=-3.28967646D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00795870 RMS(Int)= 0.00003839 Iteration 2 RMS(Cart)= 0.00006599 RMS(Int)= 0.00001384 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05650 0.00009 0.00000 0.00019 0.00019 2.05669 R2 2.05892 0.00009 0.00000 0.00039 0.00039 2.05932 R3 2.65687 0.00020 0.00000 0.00039 0.00040 2.65727 R4 3.74842 -0.00016 0.00000 -0.00758 -0.00756 3.74086 R5 2.06082 -0.00004 0.00000 -0.00027 -0.00027 2.06055 R6 2.65718 0.00018 0.00000 0.00253 0.00253 2.65971 R7 2.05905 0.00004 0.00000 0.00026 0.00026 2.05931 R8 2.05655 0.00004 0.00000 0.00019 0.00019 2.05674 R9 3.74445 -0.00044 0.00000 -0.01350 -0.01352 3.73094 R10 4.50062 0.00013 0.00000 0.00314 0.00314 4.50376 R11 2.05667 -0.00002 0.00000 0.00015 0.00015 2.05682 R12 2.05921 -0.00005 0.00000 -0.00015 -0.00015 2.05906 R13 2.65747 -0.00003 0.00000 -0.00083 -0.00083 2.65664 R14 2.06070 0.00001 0.00000 -0.00001 -0.00001 2.06069 R15 2.65863 -0.00029 0.00000 0.00054 0.00053 2.65916 R16 2.05915 0.00002 0.00000 0.00021 0.00021 2.05936 R17 2.05649 -0.00002 0.00000 0.00118 0.00118 2.05768 A1 1.96628 -0.00005 0.00000 0.00017 0.00016 1.96644 A2 2.06020 0.00005 0.00000 0.00219 0.00218 2.06238 A3 2.06615 0.00014 0.00000 0.00156 0.00155 2.06770 A4 2.05426 0.00035 0.00000 0.00131 0.00131 2.05557 A5 2.09634 -0.00050 0.00000 -0.00052 -0.00053 2.09581 A6 2.05568 0.00003 0.00000 -0.00178 -0.00177 2.05391 A7 2.06640 0.00028 0.00000 -0.00149 -0.00149 2.06491 A8 2.06030 -0.00026 0.00000 -0.00072 -0.00072 2.05958 A9 1.60396 0.00031 0.00000 0.00747 0.00744 1.61139 A10 1.96746 -0.00005 0.00000 -0.00190 -0.00191 1.96555 A11 1.51336 -0.00004 0.00000 0.00017 0.00019 1.51355 A12 2.16804 -0.00013 0.00000 -0.00183 -0.00182 2.16621 A13 1.96727 -0.00003 0.00000 -0.00089 -0.00089 1.96638 A14 2.06151 -0.00010 0.00000 -0.00055 -0.00056 2.06095 A15 2.06733 -0.00005 0.00000 -0.00034 -0.00034 2.06699 A16 2.05341 0.00033 0.00000 0.00136 0.00136 2.05477 A17 2.09716 -0.00039 0.00000 -0.00392 -0.00395 2.09322 A18 2.05409 0.00002 0.00000 -0.00044 -0.00044 2.05365 A19 2.06625 0.00025 0.00000 -0.00158 -0.00160 2.06465 A20 2.06243 -0.00090 0.00000 -0.00798 -0.00800 2.05443 A21 1.96586 0.00052 0.00000 0.00106 0.00101 1.96687 A22 0.97003 -0.00027 0.00000 -0.00792 -0.00792 0.96210 D1 -2.85664 -0.00011 0.00000 0.00391 0.00391 -2.85273 D2 0.70505 0.00019 0.00000 0.00691 0.00691 0.71196 D3 -0.38492 0.00008 0.00000 0.01002 0.01002 -0.37490 D4 -3.10643 0.00037 0.00000 0.01302 0.01302 -3.09340 D5 3.10388 0.00000 0.00000 -0.00587 -0.00588 3.09800 D6 -0.70480 -0.00006 0.00000 -0.01293 -0.01293 -0.71774 D7 1.58046 -0.00012 0.00000 -0.01008 -0.01008 1.57037 D8 0.38271 0.00022 0.00000 -0.00360 -0.00361 0.37910 D9 2.85721 0.00016 0.00000 -0.01066 -0.01066 2.84656 D10 -1.14071 0.00010 0.00000 -0.00781 -0.00781 -1.14852 D11 -2.02953 0.00051 0.00000 0.00316 0.00318 -2.02634 D12 2.18823 0.00024 0.00000 0.00500 0.00501 2.19324 D13 0.17417 0.00037 0.00000 0.00771 0.00770 0.18188 D14 -2.86111 0.00025 0.00000 -0.00061 -0.00061 -2.86172 D15 0.70514 0.00035 0.00000 0.00716 0.00716 0.71230 D16 -0.38362 -0.00004 0.00000 -0.00372 -0.00373 -0.38735 D17 -3.10056 0.00006 0.00000 0.00404 0.00405 -3.09651 D18 3.10107 0.00021 0.00000 -0.00357 -0.00360 3.09747 D19 -0.70760 0.00021 0.00000 -0.01637 -0.01636 -0.72396 D20 0.38429 0.00025 0.00000 0.00377 0.00374 0.38803 D21 2.85881 0.00024 0.00000 -0.00903 -0.00902 2.84979 D22 1.91176 0.00013 0.00000 0.00911 0.00907 1.92083 D23 -1.86055 0.00006 0.00000 -0.00370 -0.00372 -1.86427 Item Value Threshold Converged? Maximum Force 0.000898 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.020864 0.001800 NO RMS Displacement 0.007920 0.001200 NO Predicted change in Energy=-1.622599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653084 -1.362504 0.420334 2 1 0 -0.346021 -1.363333 1.464475 3 1 0 -0.876722 -2.361776 0.047530 4 6 0 -1.429263 -0.285137 -0.042400 5 1 0 -1.961453 -0.410540 -0.985804 6 6 0 -1.132895 1.026977 0.371684 7 1 0 -1.726674 1.844365 -0.036772 8 1 0 -0.863931 1.185360 1.414346 9 6 0 1.127069 -1.017355 -0.373804 10 1 0 0.851783 -1.170150 -1.415692 11 1 0 1.718100 -1.839255 0.029201 12 6 0 1.424938 0.290507 0.047067 13 1 0 1.949935 0.411233 0.995185 14 6 0 0.646932 1.369854 -0.411016 15 1 0 0.874861 2.367081 -0.035281 16 1 0 0.352829 1.373022 -1.459416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088356 0.000000 3 H 1.089743 1.812805 0.000000 4 C 1.406164 2.146297 2.150772 0.000000 5 H 2.143663 3.085660 2.460029 1.090396 0.000000 6 C 2.437664 2.743527 3.413846 1.407459 2.143767 7 H 3.412558 3.801219 4.291986 2.150177 2.457718 8 H 2.743014 2.601264 3.801384 2.145709 3.084181 9 C 1.979577 2.380959 2.449524 2.679702 3.206514 10 H 2.381725 3.125287 2.559047 2.805771 2.945523 11 H 2.450059 2.558732 2.646973 3.510883 4.075606 12 C 2.681408 2.807228 3.511729 2.913045 3.609146 13 H 3.201922 2.939513 4.071562 3.602845 4.460783 14 C 3.137988 3.460308 4.056704 2.680570 3.209962 15 H 4.056107 4.201881 5.043509 3.513302 4.082076 16 H 3.468202 4.065116 4.210867 2.816607 2.959950 6 7 8 9 10 6 C 0.000000 7 H 1.089740 0.000000 8 H 1.088380 1.812280 0.000000 9 C 3.137273 4.055475 3.466052 0.000000 10 H 3.458471 4.199661 4.062169 1.088421 0.000000 11 H 4.057185 5.043795 4.211152 1.089610 1.812712 12 C 2.681468 3.514848 2.812318 1.405832 2.145156 13 H 3.204955 4.078757 2.948357 2.142920 3.085294 14 C 1.974327 2.449331 2.376698 2.435300 2.739153 15 H 2.447975 2.653529 2.553679 3.410661 3.797113 16 H 2.383285 2.563281 3.126377 2.737134 2.592024 11 12 13 14 15 11 H 0.000000 12 C 2.149919 0.000000 13 H 2.459994 1.090469 0.000000 14 C 3.411682 1.407169 2.143402 0.000000 15 H 4.290509 2.149773 2.458248 1.089766 0.000000 16 H 3.794558 2.142603 3.082345 1.088875 1.813514 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963521 -1.212464 0.257090 2 1 0 -0.822392 -1.292969 1.333250 3 1 0 -1.322595 -2.139182 -0.189899 4 6 0 -1.432489 0.007589 -0.261403 5 1 0 -1.831792 0.008543 -1.276056 6 6 0 -0.947090 1.225138 0.251339 7 1 0 -1.299056 2.152728 -0.199469 8 1 0 -0.811065 1.308265 1.327981 9 6 0 0.948053 -1.222779 -0.257211 10 1 0 0.806897 -1.299164 -1.333733 11 1 0 1.297277 -2.154138 0.187606 12 6 0 1.433048 -0.009810 0.262259 13 1 0 1.823751 -0.013961 1.280325 14 6 0 0.962007 1.212475 -0.251806 15 1 0 1.324393 2.136271 0.198601 16 1 0 0.834532 1.292710 -1.330213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5157990 4.0505350 2.4528553 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4406471807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 -0.000171 0.000366 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.556963422 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 0.000067012 0.000053493 -0.000584400 2 1 0.000075762 0.000053167 -0.000036343 3 1 -0.000370064 0.000045508 0.000196588 4 6 -0.000528124 -0.000162124 0.000452728 5 1 0.000391543 -0.000033522 -0.000252097 6 6 0.000913265 0.000069072 -0.000521361 7 1 -0.000154816 -0.000039507 0.000143111 8 1 0.000040740 0.000070274 0.000050279 9 6 0.000326486 -0.000241253 0.000266112 10 1 -0.000072765 -0.000051047 0.000049018 11 1 0.000227316 -0.000007536 -0.000119197 12 6 0.000064332 -0.000057934 0.000291937 13 1 -0.000081371 -0.000147403 0.000123936 14 6 -0.000533030 0.000059979 -0.000141948 15 1 0.000086917 0.000064089 -0.000250257 16 1 -0.000453204 0.000324743 0.000331894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913265 RMS 0.000276955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001463813 RMS 0.000355130 Search for a saddle point. Step number 20 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06477 0.00092 0.01574 0.02384 0.02547 Eigenvalues --- 0.03164 0.03570 0.04148 0.04733 0.05575 Eigenvalues --- 0.06685 0.07766 0.08756 0.10849 0.11458 Eigenvalues --- 0.12756 0.15129 0.15244 0.15708 0.15774 Eigenvalues --- 0.16128 0.16161 0.16478 0.17062 0.20691 Eigenvalues --- 0.21911 0.35472 0.36533 0.36540 0.36759 Eigenvalues --- 0.36798 0.36925 0.36949 0.36964 0.36978 Eigenvalues --- 0.37265 0.39860 0.47103 0.47726 0.48243 Eigenvalues --- 0.74911 0.86397 Eigenvectors required to have negative eigenvalues: R4 R9 D9 D3 A22 1 -0.57886 0.50904 0.20096 -0.19777 0.18939 D21 D15 R10 D22 D11 1 0.15515 0.14985 0.13547 -0.13330 0.13165 RFO step: Lambda0=6.575666728D-06 Lambda=-3.92790389D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01231996 RMS(Int)= 0.00014217 Iteration 2 RMS(Cart)= 0.00017447 RMS(Int)= 0.00005073 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05669 -0.00001 0.00000 -0.00002 -0.00002 2.05668 R2 2.05932 -0.00004 0.00000 0.00034 0.00034 2.05966 R3 2.65727 -0.00033 0.00000 0.00319 0.00319 2.66046 R4 3.74086 0.00023 0.00000 -0.04690 -0.04691 3.69395 R5 2.06055 0.00003 0.00000 -0.00017 -0.00017 2.06038 R6 2.65971 0.00012 0.00000 -0.00029 -0.00029 2.65942 R7 2.05931 0.00000 0.00000 0.00026 0.00026 2.05957 R8 2.05674 0.00007 0.00000 0.00027 0.00027 2.05701 R9 3.73094 -0.00041 0.00000 -0.02174 -0.02173 3.70921 R10 4.50376 -0.00054 0.00000 -0.00379 -0.00379 4.49996 R11 2.05682 -0.00002 0.00000 0.00045 0.00045 2.05726 R12 2.05906 0.00009 0.00000 0.00077 0.00077 2.05983 R13 2.65664 0.00018 0.00000 0.00563 0.00563 2.66226 R14 2.06069 0.00005 0.00000 0.00003 0.00003 2.06071 R15 2.65916 0.00080 0.00000 0.00231 0.00231 2.66147 R16 2.05936 -0.00001 0.00000 0.00035 0.00035 2.05970 R17 2.05768 0.00019 0.00000 -0.00027 -0.00027 2.05740 A1 1.96644 0.00007 0.00000 -0.00615 -0.00634 1.96010 A2 2.06238 0.00004 0.00000 -0.00203 -0.00219 2.06019 A3 2.06770 -0.00032 0.00000 -0.01109 -0.01124 2.05646 A4 2.05557 -0.00042 0.00000 -0.00128 -0.00130 2.05426 A5 2.09581 0.00048 0.00000 0.00465 0.00464 2.10045 A6 2.05391 -0.00011 0.00000 0.00072 0.00070 2.05461 A7 2.06491 -0.00037 0.00000 -0.00885 -0.00889 2.05603 A8 2.05958 0.00040 0.00000 0.00525 0.00522 2.06479 A9 1.61139 -0.00022 0.00000 0.00987 0.00988 1.62127 A10 1.96555 -0.00008 0.00000 -0.00483 -0.00485 1.96070 A11 1.51355 0.00026 0.00000 0.00289 0.00294 1.51649 A12 2.16621 -0.00008 0.00000 -0.00304 -0.00310 2.16311 A13 1.96638 -0.00004 0.00000 -0.00663 -0.00676 1.95963 A14 2.06095 0.00011 0.00000 -0.00302 -0.00312 2.05783 A15 2.06699 -0.00014 0.00000 -0.00636 -0.00646 2.06053 A16 2.05477 -0.00061 0.00000 -0.00475 -0.00475 2.05002 A17 2.09322 0.00094 0.00000 0.00463 0.00463 2.09785 A18 2.05365 -0.00027 0.00000 -0.00008 -0.00008 2.05356 A19 2.06465 -0.00047 0.00000 -0.00667 -0.00670 2.05795 A20 2.05443 0.00146 0.00000 0.00784 0.00781 2.06224 A21 1.96687 -0.00084 0.00000 -0.01072 -0.01074 1.95613 A22 0.96210 0.00005 0.00000 -0.00903 -0.00903 0.95308 D1 -2.85273 -0.00014 0.00000 0.03289 0.03283 -2.81989 D2 0.71196 0.00000 0.00000 0.02220 0.02214 0.73410 D3 -0.37490 -0.00043 0.00000 0.00050 0.00055 -0.37435 D4 -3.09340 -0.00030 0.00000 -0.01019 -0.01014 -3.10354 D5 3.09800 -0.00005 0.00000 -0.00482 -0.00484 3.09316 D6 -0.71774 -0.00017 0.00000 -0.01950 -0.01951 -0.73725 D7 1.57037 -0.00022 0.00000 -0.01326 -0.01320 1.55717 D8 0.37910 0.00015 0.00000 -0.01503 -0.01506 0.36405 D9 2.84656 0.00004 0.00000 -0.02971 -0.02973 2.81682 D10 -1.14852 -0.00002 0.00000 -0.02346 -0.02342 -1.17194 D11 -2.02634 -0.00062 0.00000 0.01073 0.01075 -2.01560 D12 2.19324 -0.00026 0.00000 0.01998 0.01997 2.21321 D13 0.18188 -0.00032 0.00000 0.02463 0.02462 0.20650 D14 -2.86172 -0.00004 0.00000 0.01054 0.01050 -2.85122 D15 0.71230 -0.00013 0.00000 0.01110 0.01107 0.72337 D16 -0.38735 -0.00016 0.00000 -0.01675 -0.01671 -0.40406 D17 -3.09651 -0.00024 0.00000 -0.01618 -0.01615 -3.11266 D18 3.09747 0.00001 0.00000 0.00159 0.00159 3.09906 D19 -0.72396 -0.00008 0.00000 -0.01680 -0.01680 -0.74076 D20 0.38803 0.00001 0.00000 0.00328 0.00328 0.39131 D21 2.84979 -0.00008 0.00000 -0.01511 -0.01510 2.83468 D22 1.92083 0.00001 0.00000 0.00520 0.00521 1.92603 D23 -1.86427 0.00000 0.00000 -0.01119 -0.01117 -1.87544 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.036086 0.001800 NO RMS Displacement 0.012277 0.001200 NO Predicted change in Energy=-1.616215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641677 -1.364066 0.408889 2 1 0 -0.336484 -1.375242 1.453507 3 1 0 -0.887295 -2.359454 0.039007 4 6 0 -1.425515 -0.284217 -0.040079 5 1 0 -1.980549 -0.412825 -0.969686 6 6 0 -1.126670 1.029183 0.367566 7 1 0 -1.731572 1.838380 -0.041243 8 1 0 -0.859184 1.198074 1.409108 9 6 0 1.120927 -1.022977 -0.364384 10 1 0 0.855134 -1.180114 -1.408337 11 1 0 1.726985 -1.836356 0.034671 12 6 0 1.418880 0.290239 0.049656 13 1 0 1.944445 0.411599 0.997393 14 6 0 0.642526 1.371457 -0.410567 15 1 0 0.880317 2.366657 -0.035041 16 1 0 0.356136 1.388012 -1.460824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088346 0.000000 3 H 1.089925 1.809109 0.000000 4 C 1.407852 2.146422 2.145353 0.000000 5 H 2.144272 3.082379 2.449903 1.090307 0.000000 6 C 2.442247 2.754074 3.412933 1.407304 2.144001 7 H 3.412646 3.808926 4.282645 2.144549 2.447839 8 H 2.759041 2.626241 3.812344 2.148968 3.084009 9 C 1.954755 2.356452 2.445782 2.671199 3.218358 10 H 2.361481 3.106152 2.553763 2.806443 2.970227 11 H 2.444107 2.546297 2.666104 3.514681 4.096460 12 C 2.666772 2.797486 3.512752 2.903211 3.617937 13 H 3.191764 2.933169 4.076271 3.594042 4.467063 14 C 3.131098 3.460866 4.057359 2.674941 3.221303 15 H 4.053621 4.206922 5.046391 3.513406 4.096783 16 H 3.473528 4.075368 4.223638 2.826508 2.990707 6 7 8 9 10 6 C 0.000000 7 H 1.089877 0.000000 8 H 1.088523 1.809578 0.000000 9 C 3.130304 4.053213 3.463983 0.000000 10 H 3.458667 4.203725 4.066037 1.088658 0.000000 11 H 4.057768 5.046887 4.217240 1.090017 1.809157 12 C 2.669631 3.511460 2.803898 1.408809 2.146041 13 H 3.195284 4.077692 2.940814 2.142575 3.083453 14 C 1.962828 2.447602 2.365673 2.442195 2.747957 15 H 2.445184 2.664785 2.544998 3.414085 3.803441 16 H 2.381278 2.564482 3.122434 2.756801 2.616683 11 12 13 14 15 11 H 0.000000 12 C 2.148851 0.000000 13 H 2.455081 1.090483 0.000000 14 C 3.415312 1.408390 2.144452 0.000000 15 H 4.288010 2.146796 2.453679 1.089949 0.000000 16 H 3.809499 2.148507 3.085278 1.088730 1.807034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966932 -1.202819 0.250698 2 1 0 -0.826516 -1.295540 1.325957 3 1 0 -1.361263 -2.115820 -0.195247 4 6 0 -1.430298 0.027656 -0.252563 5 1 0 -1.858518 0.036206 -1.255222 6 6 0 -0.922666 1.239026 0.252805 7 1 0 -1.276290 2.165981 -0.198345 8 1 0 -0.780101 1.330290 1.328085 9 6 0 0.921319 -1.239310 -0.253529 10 1 0 0.783232 -1.319430 -1.330417 11 1 0 1.276595 -2.170450 0.187940 12 6 0 1.427118 -0.028023 0.258033 13 1 0 1.822684 -0.037551 1.274197 14 6 0 0.972913 1.202339 -0.255259 15 1 0 1.358819 2.116765 0.195174 16 1 0 0.852631 1.296331 -1.333234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5072222 4.0886173 2.4593524 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6969235492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.000191 -0.001656 0.006740 Ang= -0.80 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.556878518 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 0.000459676 -0.000314941 0.001096379 2 1 -0.000291108 0.000051456 0.000330097 3 1 0.000428855 -0.000204806 -0.000121128 4 6 -0.001617885 0.000010053 0.000238494 5 1 0.000913892 0.000229074 -0.000612800 6 6 -0.000442060 0.000227272 -0.000236779 7 1 0.000077058 0.000327259 0.000090472 8 1 0.000254881 -0.000348761 -0.000034597 9 6 -0.000403963 0.000573277 -0.001245411 10 1 0.000344862 0.000165017 -0.000195699 11 1 -0.000469012 -0.000113657 0.000412516 12 6 0.000682897 0.000139001 -0.000635789 13 1 -0.000173268 0.000183402 0.000114921 14 6 0.001240474 -0.000197557 0.000257549 15 1 -0.000255084 0.000085104 0.000348210 16 1 -0.000750216 -0.000811192 0.000193565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001617885 RMS 0.000524255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003215390 RMS 0.000877237 Search for a saddle point. Step number 21 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05171 0.00433 0.01553 0.02349 0.02533 Eigenvalues --- 0.03170 0.03624 0.04337 0.04998 0.05477 Eigenvalues --- 0.06657 0.07672 0.08573 0.10836 0.11482 Eigenvalues --- 0.12794 0.15139 0.15276 0.15731 0.15787 Eigenvalues --- 0.16141 0.16183 0.16565 0.17095 0.20745 Eigenvalues --- 0.22064 0.35462 0.36533 0.36542 0.36760 Eigenvalues --- 0.36802 0.36926 0.36949 0.36963 0.36981 Eigenvalues --- 0.37269 0.39855 0.47124 0.47737 0.48275 Eigenvalues --- 0.75886 0.87191 Eigenvectors required to have negative eigenvalues: R4 R9 A22 D15 D3 1 -0.63767 0.45597 0.17556 0.16622 -0.15897 D11 R13 R3 D14 D2 1 0.15183 0.13456 0.12687 0.12257 0.11914 RFO step: Lambda0=2.256979380D-05 Lambda=-2.15597051D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01531351 RMS(Int)= 0.00022010 Iteration 2 RMS(Cart)= 0.00025520 RMS(Int)= 0.00005412 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05668 0.00024 0.00000 -0.00034 -0.00034 2.05634 R2 2.05966 0.00013 0.00000 -0.00067 -0.00067 2.05899 R3 2.66046 0.00110 0.00000 -0.00310 -0.00310 2.65736 R4 3.69395 0.00005 0.00000 0.04897 0.04898 3.74293 R5 2.06038 0.00003 0.00000 0.00045 0.00045 2.06083 R6 2.65942 -0.00008 0.00000 -0.00245 -0.00245 2.65697 R7 2.05957 0.00017 0.00000 -0.00069 -0.00069 2.05888 R8 2.05701 -0.00002 0.00000 -0.00045 -0.00045 2.05656 R9 3.70921 0.00060 0.00000 0.03506 0.03505 3.74426 R10 4.49996 0.00015 0.00000 0.00550 0.00549 4.50546 R11 2.05726 0.00008 0.00000 -0.00049 -0.00049 2.05677 R12 2.05983 -0.00002 0.00000 -0.00071 -0.00071 2.05913 R13 2.66226 -0.00013 0.00000 -0.00382 -0.00382 2.65845 R14 2.06071 0.00003 0.00000 0.00007 0.00007 2.06078 R15 2.66147 -0.00124 0.00000 -0.00296 -0.00296 2.65851 R16 2.05970 0.00014 0.00000 -0.00050 -0.00050 2.05921 R17 2.05740 -0.00059 0.00000 -0.00061 -0.00061 2.05679 A1 1.96010 -0.00005 0.00000 0.00653 0.00638 1.96648 A2 2.06019 -0.00054 0.00000 0.00178 0.00165 2.06185 A3 2.05646 0.00064 0.00000 0.00961 0.00949 2.06596 A4 2.05426 0.00119 0.00000 -0.00232 -0.00237 2.05190 A5 2.10045 -0.00183 0.00000 -0.00384 -0.00389 2.09656 A6 2.05461 0.00044 0.00000 -0.00051 -0.00056 2.05405 A7 2.05603 0.00121 0.00000 0.01021 0.01016 2.06619 A8 2.06479 -0.00116 0.00000 -0.00437 -0.00445 2.06034 A9 1.62127 0.00040 0.00000 -0.01649 -0.01653 1.60475 A10 1.96070 0.00011 0.00000 0.00686 0.00681 1.96751 A11 1.51649 -0.00086 0.00000 -0.00199 -0.00189 1.51460 A12 2.16311 0.00061 0.00000 0.00320 0.00309 2.16621 A13 1.95963 0.00012 0.00000 0.00615 0.00606 1.96569 A14 2.05783 -0.00036 0.00000 0.00280 0.00272 2.06055 A15 2.06053 0.00034 0.00000 0.00518 0.00510 2.06563 A16 2.05002 0.00150 0.00000 0.00211 0.00211 2.05213 A17 2.09785 -0.00236 0.00000 0.00100 0.00099 2.09884 A18 2.05356 0.00064 0.00000 -0.00088 -0.00088 2.05268 A19 2.05795 0.00119 0.00000 0.00712 0.00702 2.06498 A20 2.06224 -0.00322 0.00000 0.00008 -0.00001 2.06223 A21 1.95613 0.00184 0.00000 0.00912 0.00900 1.96513 A22 0.95308 0.00018 0.00000 0.01477 0.01476 0.96784 D1 -2.81989 0.00006 0.00000 -0.04794 -0.04797 -2.86787 D2 0.73410 0.00045 0.00000 -0.03016 -0.03021 0.70389 D3 -0.37435 0.00011 0.00000 -0.01923 -0.01918 -0.39353 D4 -3.10354 0.00050 0.00000 -0.00145 -0.00142 -3.10496 D5 3.09316 0.00028 0.00000 0.01122 0.01116 3.10431 D6 -0.73725 0.00057 0.00000 0.03274 0.03271 -0.70454 D7 1.55717 0.00101 0.00000 0.02181 0.02189 1.57906 D8 0.36405 0.00051 0.00000 0.02942 0.02936 0.39340 D9 2.81682 0.00080 0.00000 0.05094 0.05092 2.86774 D10 -1.17194 0.00123 0.00000 0.04001 0.04009 -1.13185 D11 -2.01560 0.00168 0.00000 -0.01464 -0.01460 -2.03020 D12 2.21321 0.00050 0.00000 -0.02539 -0.02540 2.18781 D13 0.20650 0.00083 0.00000 -0.03322 -0.03323 0.17327 D14 -2.85122 0.00016 0.00000 -0.00889 -0.00892 -2.86014 D15 0.72337 0.00053 0.00000 -0.01428 -0.01430 0.70906 D16 -0.40406 0.00036 0.00000 0.01422 0.01424 -0.38982 D17 -3.11266 0.00073 0.00000 0.00883 0.00885 -3.10380 D18 3.09906 0.00024 0.00000 0.00453 0.00450 3.10355 D19 -0.74076 0.00069 0.00000 0.03195 0.03196 -0.70880 D20 0.39131 0.00040 0.00000 -0.00159 -0.00162 0.38970 D21 2.83468 0.00085 0.00000 0.02583 0.02585 2.86053 D22 1.92603 0.00016 0.00000 -0.01536 -0.01541 1.91062 D23 -1.87544 0.00049 0.00000 0.01005 0.01006 -1.86538 Item Value Threshold Converged? Maximum Force 0.003215 0.000450 NO RMS Force 0.000877 0.000300 NO Maximum Displacement 0.056572 0.001800 NO RMS Displacement 0.015360 0.001200 NO Predicted change in Energy=-9.840574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656363 -1.363913 0.416144 2 1 0 -0.347656 -1.366788 1.459600 3 1 0 -0.888192 -2.361383 0.044026 4 6 0 -1.429152 -0.282841 -0.043764 5 1 0 -1.950612 -0.403387 -0.993940 6 6 0 -1.133936 1.025502 0.378064 7 1 0 -1.728386 1.845620 -0.023277 8 1 0 -0.857147 1.177190 1.419573 9 6 0 1.129386 -1.019858 -0.368586 10 1 0 0.856816 -1.178543 -1.410284 11 1 0 1.726049 -1.836136 0.037625 12 6 0 1.421646 0.292135 0.046518 13 1 0 1.945701 0.416745 0.994712 14 6 0 0.647522 1.371363 -0.417323 15 1 0 0.878807 2.369942 -0.047507 16 1 0 0.341923 1.372701 -1.461944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088168 0.000000 3 H 1.089570 1.812525 0.000000 4 C 1.406213 2.145852 2.149577 0.000000 5 H 2.141501 3.085040 2.457613 1.090544 0.000000 6 C 2.436971 2.740622 3.412178 1.406006 2.142680 7 H 3.412247 3.798014 4.290610 2.149490 2.459594 8 H 2.739413 2.594804 3.796655 2.144816 3.085277 9 C 1.980675 2.375769 2.457755 2.682316 3.202732 10 H 2.379057 3.118080 2.561091 2.809860 2.942085 11 H 2.458080 2.557841 2.666492 3.517761 4.078570 12 C 2.682767 2.807001 3.518027 2.909604 3.597003 13 H 3.205654 2.942209 4.080778 3.599651 4.450686 14 C 3.142693 3.465645 4.062592 2.681140 3.198832 15 H 4.063667 4.211737 5.051346 3.516240 4.073414 16 H 3.465955 4.063956 4.210049 2.808694 2.937556 6 7 8 9 10 6 C 0.000000 7 H 1.089513 0.000000 8 H 1.088284 1.813194 0.000000 9 C 3.140638 4.061657 3.459890 0.000000 10 H 3.466857 4.213386 4.061433 1.088398 0.000000 11 H 4.060097 5.048976 4.202715 1.089644 1.812301 12 C 2.679319 3.512960 2.803836 1.406789 2.145740 13 H 3.199219 4.071474 2.935087 2.142144 3.084578 14 C 1.981377 2.454614 2.382418 2.439776 2.744412 15 H 2.457593 2.659503 2.566810 3.414180 3.801235 16 H 2.384185 2.565072 3.127160 2.745882 2.603196 11 12 13 14 15 11 H 0.000000 12 C 2.149949 0.000000 13 H 2.457587 1.090520 0.000000 14 C 3.414417 1.406822 2.142524 0.000000 15 H 4.291405 2.149603 2.457531 1.089686 0.000000 16 H 3.802781 2.146831 3.085631 1.088405 1.812006 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980456 -1.201673 0.251591 2 1 0 -0.839708 -1.286529 1.327276 3 1 0 -1.357928 -2.120394 -0.196326 4 6 0 -1.430871 0.026899 -0.263356 5 1 0 -1.817096 0.035475 -1.283182 6 6 0 -0.934357 1.234855 0.257383 7 1 0 -1.276085 2.169424 -0.186289 8 1 0 -0.791695 1.307823 1.333805 9 6 0 0.934941 -1.237067 -0.251474 10 1 0 0.794915 -1.317770 -1.327805 11 1 0 1.278882 -2.168433 0.197509 12 6 0 1.430377 -0.024810 0.262365 13 1 0 1.820260 -0.029944 1.280795 14 6 0 0.978877 1.202307 -0.256749 15 1 0 1.356402 2.122262 0.188868 16 1 0 0.840984 1.285012 -1.333211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5101178 4.0480664 2.4507540 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3709084388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000074 0.002008 -0.000744 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.556953609 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 0.000833382 0.000143319 0.000080778 2 1 -0.000450382 -0.000095151 0.000280024 3 1 0.000198117 -0.000071875 -0.000116319 4 6 -0.000379142 -0.000363092 -0.000023897 5 1 -0.000219990 0.000086134 0.000104040 6 6 0.000493122 0.000250637 -0.000472271 7 1 -0.000026735 0.000123839 0.000022777 8 1 -0.000111466 0.000110702 0.000048356 9 6 -0.000477011 0.000488186 -0.000394668 10 1 0.000170081 0.000018874 -0.000066424 11 1 -0.000145441 -0.000054446 0.000146446 12 6 0.000461998 -0.000072259 -0.000278297 13 1 0.000031475 0.000069913 0.000011314 14 6 -0.000199923 -0.000516110 0.000526925 15 1 -0.000127107 0.000011766 0.000116259 16 1 -0.000050976 -0.000130438 0.000014957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833382 RMS 0.000274693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001413748 RMS 0.000368005 Search for a saddle point. Step number 22 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06342 0.00763 0.01099 0.02220 0.02445 Eigenvalues --- 0.03248 0.03667 0.04384 0.04812 0.05697 Eigenvalues --- 0.06516 0.07690 0.08833 0.10909 0.11558 Eigenvalues --- 0.12558 0.15099 0.15240 0.15739 0.15850 Eigenvalues --- 0.16146 0.16300 0.16700 0.17122 0.20912 Eigenvalues --- 0.22255 0.35677 0.36536 0.36542 0.36758 Eigenvalues --- 0.36793 0.36932 0.36952 0.36965 0.36997 Eigenvalues --- 0.37271 0.40090 0.47171 0.47749 0.48317 Eigenvalues --- 0.78546 0.88065 Eigenvectors required to have negative eigenvalues: R4 R9 D3 A22 D11 1 -0.62370 0.47556 -0.17727 0.17338 0.15104 D15 R10 D5 R13 D9 1 0.14593 0.13444 -0.13235 0.13155 0.12834 RFO step: Lambda0=1.930985612D-06 Lambda=-5.54266232D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00887646 RMS(Int)= 0.00006591 Iteration 2 RMS(Cart)= 0.00014079 RMS(Int)= 0.00002393 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05634 0.00014 0.00000 0.00066 0.00066 2.05700 R2 2.05899 0.00006 0.00000 0.00039 0.00039 2.05938 R3 2.65736 0.00036 0.00000 0.00062 0.00063 2.65798 R4 3.74293 -0.00016 0.00000 -0.01676 -0.01675 3.72619 R5 2.06083 0.00001 0.00000 -0.00007 -0.00007 2.06076 R6 2.65697 0.00020 0.00000 0.00402 0.00402 2.66099 R7 2.05888 0.00010 0.00000 0.00063 0.00063 2.05951 R8 2.05656 0.00003 0.00000 0.00046 0.00046 2.05702 R9 3.74426 -0.00011 0.00000 -0.02690 -0.02691 3.71735 R10 4.50546 -0.00005 0.00000 -0.00292 -0.00292 4.50254 R11 2.05677 0.00002 0.00000 0.00026 0.00026 2.05704 R12 2.05913 0.00002 0.00000 0.00033 0.00033 2.05946 R13 2.65845 -0.00025 0.00000 -0.00104 -0.00104 2.65741 R14 2.06078 0.00003 0.00000 0.00028 0.00028 2.06107 R15 2.65851 -0.00045 0.00000 0.00234 0.00233 2.66084 R16 2.05921 0.00002 0.00000 0.00043 0.00043 2.05964 R17 2.05679 -0.00005 0.00000 0.00213 0.00213 2.05892 A1 1.96648 -0.00001 0.00000 -0.00232 -0.00235 1.96413 A2 2.06185 -0.00038 0.00000 -0.00351 -0.00353 2.05832 A3 2.06596 0.00020 0.00000 -0.00195 -0.00197 2.06398 A4 2.05190 0.00059 0.00000 0.00076 0.00073 2.05263 A5 2.09656 -0.00077 0.00000 -0.00258 -0.00261 2.09395 A6 2.05405 0.00013 0.00000 -0.00275 -0.00277 2.05128 A7 2.06619 0.00042 0.00000 -0.00269 -0.00271 2.06348 A8 2.06034 -0.00036 0.00000 -0.00051 -0.00053 2.05982 A9 1.60475 0.00024 0.00000 0.00923 0.00921 1.61395 A10 1.96751 -0.00007 0.00000 -0.00371 -0.00373 1.96377 A11 1.51460 -0.00019 0.00000 0.00246 0.00249 1.51709 A12 2.16621 0.00009 0.00000 -0.00177 -0.00177 2.16443 A13 1.96569 0.00001 0.00000 -0.00093 -0.00093 1.96476 A14 2.06055 -0.00007 0.00000 0.00068 0.00068 2.06123 A15 2.06563 0.00009 0.00000 0.00023 0.00023 2.06586 A16 2.05213 0.00064 0.00000 0.00045 0.00040 2.05253 A17 2.09884 -0.00112 0.00000 -0.00682 -0.00688 2.09196 A18 2.05268 0.00039 0.00000 -0.00006 -0.00010 2.05258 A19 2.06498 0.00049 0.00000 -0.00275 -0.00282 2.06216 A20 2.06223 -0.00141 0.00000 -0.00806 -0.00812 2.05411 A21 1.96513 0.00073 0.00000 -0.00140 -0.00149 1.96364 A22 0.96784 -0.00004 0.00000 -0.01178 -0.01178 0.95606 D1 -2.86787 0.00040 0.00000 0.00976 0.00974 -2.85812 D2 0.70389 0.00050 0.00000 0.02194 0.02194 0.72583 D3 -0.39353 0.00013 0.00000 -0.00315 -0.00314 -0.39667 D4 -3.10496 0.00022 0.00000 0.00903 0.00905 -3.09591 D5 3.10431 0.00009 0.00000 -0.00454 -0.00455 3.09976 D6 -0.70454 0.00005 0.00000 -0.01661 -0.01661 -0.72114 D7 1.57906 0.00017 0.00000 -0.01229 -0.01228 1.56677 D8 0.39340 0.00007 0.00000 0.00681 0.00679 0.40019 D9 2.86774 0.00003 0.00000 -0.00527 -0.00527 2.86247 D10 -1.13185 0.00015 0.00000 -0.00094 -0.00094 -1.13279 D11 -2.03020 0.00071 0.00000 0.00444 0.00446 -2.02573 D12 2.18781 0.00030 0.00000 0.00753 0.00753 2.19534 D13 0.17327 0.00049 0.00000 0.01080 0.01080 0.18406 D14 -2.86014 0.00009 0.00000 -0.00946 -0.00946 -2.86959 D15 0.70906 0.00023 0.00000 0.00690 0.00690 0.71596 D16 -0.38982 0.00013 0.00000 -0.00983 -0.00983 -0.39964 D17 -3.10380 0.00027 0.00000 0.00652 0.00652 -3.09728 D18 3.10355 0.00010 0.00000 -0.00628 -0.00630 3.09725 D19 -0.70880 0.00009 0.00000 -0.02562 -0.02560 -0.73440 D20 0.38970 0.00018 0.00000 0.00996 0.00993 0.39963 D21 2.86053 0.00017 0.00000 -0.00938 -0.00937 2.85116 D22 1.91062 0.00027 0.00000 0.01564 0.01560 1.92622 D23 -1.86538 0.00023 0.00000 -0.00296 -0.00296 -1.86834 Item Value Threshold Converged? Maximum Force 0.001414 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.021165 0.001800 NO RMS Displacement 0.008791 0.001200 NO Predicted change in Energy=-2.681486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648446 -1.361824 0.419017 2 1 0 -0.348370 -1.363743 1.465353 3 1 0 -0.877575 -2.360696 0.048380 4 6 0 -1.428911 -0.285732 -0.040621 5 1 0 -1.950656 -0.409217 -0.990223 6 6 0 -1.129612 1.027007 0.371655 7 1 0 -1.727692 1.843355 -0.032867 8 1 0 -0.857335 1.186243 1.413481 9 6 0 1.124313 -1.017876 -0.372864 10 1 0 0.847897 -1.172423 -1.414315 11 1 0 1.718421 -1.838639 0.028493 12 6 0 1.423907 0.290764 0.045723 13 1 0 1.943309 0.410502 0.997271 14 6 0 0.642316 1.369182 -0.411176 15 1 0 0.872612 2.366352 -0.036306 16 1 0 0.352228 1.375095 -1.461365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088517 0.000000 3 H 1.089779 1.811570 0.000000 4 C 1.406544 2.144209 2.148806 0.000000 5 H 2.142235 3.083552 2.457330 1.090509 0.000000 6 C 2.437269 2.742663 3.412413 1.408133 2.142794 7 H 3.412058 3.799035 4.289912 2.149963 2.457707 8 H 2.743217 2.600801 3.800617 2.146584 3.085229 9 C 1.971813 2.380642 2.447073 2.676821 3.194845 10 H 2.374030 3.124123 2.555136 2.803054 2.931593 11 H 2.445796 2.561585 2.648043 3.510270 4.067328 12 C 2.676759 2.809574 3.510992 2.911765 3.598727 13 H 3.192602 2.935786 4.066610 3.596364 4.448038 14 C 3.132680 3.460014 4.053795 2.676946 3.197109 15 H 4.052189 4.202307 5.041360 3.511493 4.072417 16 H 3.468127 4.069120 4.212823 2.819453 2.951104 6 7 8 9 10 6 C 0.000000 7 H 1.089844 0.000000 8 H 1.088527 1.811419 0.000000 9 C 3.133054 4.054154 3.460649 0.000000 10 H 3.455101 4.199639 4.058023 1.088536 0.000000 11 H 4.054748 5.043464 4.207448 1.089818 1.812002 12 C 2.677450 3.514155 2.806547 1.406240 2.145790 13 H 3.195985 4.073144 2.935748 2.142029 3.085665 14 C 1.967139 2.446404 2.368922 2.435536 2.740129 15 H 2.443190 2.652380 2.547010 3.410223 3.797690 16 H 2.382640 2.566308 3.124651 2.739937 2.595717 11 12 13 14 15 11 H 0.000000 12 C 2.149743 0.000000 13 H 2.459215 1.090669 0.000000 14 C 3.411954 1.408057 2.143683 0.000000 15 H 4.289702 2.149120 2.457646 1.089913 0.000000 16 H 3.796609 2.143730 3.083321 1.089533 1.812231 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963561 -1.208841 0.256068 2 1 0 -0.830522 -1.289581 1.333403 3 1 0 -1.331662 -2.132632 -0.189722 4 6 0 -1.432354 0.012656 -0.260213 5 1 0 -1.819790 0.015023 -1.279575 6 6 0 -0.939130 1.228301 0.251426 7 1 0 -1.292199 2.157093 -0.196289 8 1 0 -0.799735 1.311032 1.327816 9 6 0 0.940438 -1.226381 -0.256302 10 1 0 0.797928 -1.303675 -1.332698 11 1 0 1.289245 -2.158620 0.187508 12 6 0 1.432172 -0.014908 0.261426 13 1 0 1.816291 -0.020488 1.282200 14 6 0 0.962349 1.209053 -0.252201 15 1 0 1.330600 2.130870 0.197861 16 1 0 0.840361 1.291695 -1.331725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5164653 4.0656951 2.4584141 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5974872622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000130 -0.000426 -0.004156 Ang= 0.48 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.556966433 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 -0.000604038 -0.000220299 0.000169931 2 1 0.000382490 -0.000002376 -0.000068756 3 1 0.000006393 -0.000071528 0.000016216 4 6 0.000273113 0.000375616 -0.000389831 5 1 -0.000199006 -0.000046046 0.000055819 6 6 0.000768821 0.000044581 -0.000332253 7 1 0.000057316 0.000039787 -0.000006912 8 1 -0.000327812 -0.000106841 0.000143534 9 6 0.000201277 -0.000519080 0.000131212 10 1 0.000191455 0.000089115 -0.000036500 11 1 0.000077859 0.000023721 -0.000059923 12 6 -0.000426325 0.000065374 0.000550413 13 1 0.000164598 -0.000034774 -0.000141396 14 6 -0.000050606 0.000190407 -0.000572746 15 1 -0.000031679 0.000060067 -0.000142556 16 1 -0.000483856 0.000112274 0.000683747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768821 RMS 0.000284520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001116318 RMS 0.000271727 Search for a saddle point. Step number 23 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06464 0.00862 0.01181 0.02185 0.02464 Eigenvalues --- 0.03263 0.03612 0.04261 0.04975 0.05684 Eigenvalues --- 0.06459 0.07755 0.08947 0.10885 0.11595 Eigenvalues --- 0.12512 0.15030 0.15184 0.15706 0.15881 Eigenvalues --- 0.16153 0.16312 0.16789 0.17120 0.21019 Eigenvalues --- 0.22566 0.35872 0.36538 0.36555 0.36759 Eigenvalues --- 0.36793 0.36934 0.36952 0.36964 0.37023 Eigenvalues --- 0.37263 0.40379 0.47181 0.47755 0.48360 Eigenvalues --- 0.81135 0.89111 Eigenvectors required to have negative eigenvalues: R4 R9 A22 D11 D22 1 -0.57950 0.50638 0.20268 0.16229 -0.14715 D15 D3 D21 R13 D5 1 0.13837 -0.13623 0.13220 0.13057 -0.12830 RFO step: Lambda0=2.943093019D-06 Lambda=-2.42307441D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00315232 RMS(Int)= 0.00001266 Iteration 2 RMS(Cart)= 0.00001983 RMS(Int)= 0.00000551 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05700 0.00004 0.00000 -0.00008 -0.00008 2.05692 R2 2.05938 0.00006 0.00000 0.00000 0.00000 2.05939 R3 2.65798 0.00019 0.00000 0.00046 0.00046 2.65844 R4 3.72619 0.00022 0.00000 0.00321 0.00321 3.72940 R5 2.06076 0.00005 0.00000 0.00002 0.00002 2.06079 R6 2.66099 -0.00001 0.00000 -0.00153 -0.00153 2.65946 R7 2.05951 0.00000 0.00000 -0.00009 -0.00009 2.05942 R8 2.05702 0.00004 0.00000 -0.00012 -0.00012 2.05689 R9 3.71735 -0.00029 0.00000 0.00853 0.00853 3.72588 R10 4.50254 -0.00048 0.00000 -0.00434 -0.00434 4.49820 R11 2.05704 -0.00003 0.00000 -0.00001 -0.00001 2.05702 R12 2.05946 0.00000 0.00000 -0.00009 -0.00009 2.05937 R13 2.65741 0.00033 0.00000 0.00086 0.00086 2.65827 R14 2.06107 -0.00005 0.00000 -0.00020 -0.00020 2.06087 R15 2.66084 0.00050 0.00000 -0.00088 -0.00088 2.65996 R16 2.05964 0.00000 0.00000 -0.00015 -0.00015 2.05949 R17 2.05892 -0.00025 0.00000 -0.00161 -0.00161 2.05731 A1 1.96413 -0.00009 0.00000 0.00059 0.00059 1.96472 A2 2.05832 0.00032 0.00000 0.00189 0.00188 2.06020 A3 2.06398 0.00001 0.00000 0.00092 0.00091 2.06490 A4 2.05263 -0.00020 0.00000 0.00082 0.00081 2.05344 A5 2.09395 0.00026 0.00000 0.00111 0.00109 2.09504 A6 2.05128 0.00000 0.00000 0.00166 0.00165 2.05293 A7 2.06348 -0.00016 0.00000 0.00057 0.00056 2.06404 A8 2.05982 0.00007 0.00000 0.00046 0.00046 2.06028 A9 1.61395 -0.00013 0.00000 -0.00238 -0.00238 1.61157 A10 1.96377 -0.00003 0.00000 0.00075 0.00075 1.96453 A11 1.51709 0.00007 0.00000 -0.00240 -0.00240 1.51469 A12 2.16443 0.00019 0.00000 0.00204 0.00204 2.16648 A13 1.96476 0.00003 0.00000 0.00018 0.00018 1.96494 A14 2.06123 -0.00020 0.00000 -0.00129 -0.00129 2.05994 A15 2.06586 -0.00001 0.00000 -0.00027 -0.00027 2.06559 A16 2.05253 -0.00036 0.00000 0.00027 0.00026 2.05279 A17 2.09196 0.00073 0.00000 0.00268 0.00267 2.09463 A18 2.05258 -0.00024 0.00000 0.00015 0.00014 2.05272 A19 2.06216 -0.00029 0.00000 0.00100 0.00098 2.06314 A20 2.05411 0.00112 0.00000 0.00445 0.00444 2.05855 A21 1.96364 -0.00061 0.00000 0.00023 0.00021 1.96385 A22 0.95606 0.00005 0.00000 0.00597 0.00597 0.96203 D1 -2.85812 -0.00025 0.00000 0.00133 0.00133 -2.85679 D2 0.72583 -0.00040 0.00000 -0.00787 -0.00787 0.71796 D3 -0.39667 0.00007 0.00000 0.00669 0.00669 -0.38998 D4 -3.09591 -0.00007 0.00000 -0.00251 -0.00251 -3.09842 D5 3.09976 -0.00004 0.00000 0.00014 0.00014 3.09990 D6 -0.72114 -0.00023 0.00000 0.00311 0.00311 -0.71803 D7 1.56677 -0.00005 0.00000 0.00413 0.00413 1.57090 D8 0.40019 -0.00014 0.00000 -0.00885 -0.00885 0.39134 D9 2.86247 -0.00033 0.00000 -0.00588 -0.00588 2.85660 D10 -1.13279 -0.00014 0.00000 -0.00486 -0.00486 -1.13766 D11 -2.02573 -0.00041 0.00000 0.00020 0.00021 -2.02552 D12 2.19534 -0.00025 0.00000 -0.00040 -0.00041 2.19493 D13 0.18406 -0.00032 0.00000 -0.00013 -0.00013 0.18394 D14 -2.86959 0.00029 0.00000 0.00757 0.00757 -2.86202 D15 0.71596 0.00005 0.00000 -0.00001 -0.00001 0.71595 D16 -0.39964 0.00003 0.00000 0.00551 0.00551 -0.39414 D17 -3.09728 -0.00022 0.00000 -0.00207 -0.00207 -3.09935 D18 3.09725 0.00007 0.00000 0.00174 0.00174 3.09899 D19 -0.73440 0.00017 0.00000 0.01020 0.01021 -0.72419 D20 0.39963 -0.00014 0.00000 -0.00586 -0.00586 0.39377 D21 2.85116 -0.00004 0.00000 0.00260 0.00260 2.85377 D22 1.92622 -0.00008 0.00000 -0.00607 -0.00608 1.92015 D23 -1.86834 0.00009 0.00000 0.00210 0.00210 -1.86624 Item Value Threshold Converged? Maximum Force 0.001116 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.009270 0.001800 NO RMS Displacement 0.003162 0.001200 NO Predicted change in Energy=-1.065003D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650529 -1.362462 0.417821 2 1 0 -0.346700 -1.364914 1.463028 3 1 0 -0.880074 -2.361030 0.046617 4 6 0 -1.428648 -0.284504 -0.042169 5 1 0 -1.954702 -0.407915 -0.989414 6 6 0 -1.130942 1.026854 0.372890 7 1 0 -1.727337 1.844173 -0.032029 8 1 0 -0.859374 1.184552 1.415066 9 6 0 1.125519 -1.019225 -0.371226 10 1 0 0.852698 -1.174238 -1.413548 11 1 0 1.720258 -1.838556 0.031998 12 6 0 1.423044 0.290696 0.046352 13 1 0 1.945693 0.412200 0.995778 14 6 0 0.644630 1.369915 -0.412642 15 1 0 0.875545 2.367302 -0.038958 16 1 0 0.347323 1.375502 -1.459928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088474 0.000000 3 H 1.089781 1.811893 0.000000 4 C 1.406788 2.145581 2.149599 0.000000 5 H 2.142974 3.084800 2.458220 1.090521 0.000000 6 C 2.437550 2.742990 3.412792 1.407325 2.143132 7 H 3.412388 3.799947 4.290429 2.149555 2.457679 8 H 2.743245 2.600945 3.800557 2.146097 3.084999 9 C 1.973513 2.377271 2.448967 2.678033 3.200565 10 H 2.376769 3.122435 2.557940 2.806571 2.940855 11 H 2.448705 2.558222 2.652343 3.512290 4.073738 12 C 2.677803 2.807136 3.512266 2.910470 3.601393 13 H 3.197472 2.937945 4.071446 3.598458 4.452713 14 C 3.135761 3.461238 4.056550 2.678215 3.201542 15 H 4.055699 4.204675 5.044468 3.513032 4.076211 16 H 3.466713 4.066353 4.211634 2.814202 2.949793 6 7 8 9 10 6 C 0.000000 7 H 1.089796 0.000000 8 H 1.088461 1.811779 0.000000 9 C 3.135565 4.056217 3.462264 0.000000 10 H 3.459912 4.204281 4.061543 1.088529 0.000000 11 H 4.056615 5.045047 4.207916 1.089773 1.812066 12 C 2.677947 3.513450 2.807451 1.406694 2.145375 13 H 3.198667 4.074074 2.939511 2.142513 3.084846 14 C 1.971652 2.448676 2.374216 2.437409 2.741864 15 H 2.447941 2.654940 2.554021 3.411958 3.799017 16 H 2.380346 2.561789 3.123807 2.743279 2.599755 11 12 13 14 15 11 H 0.000000 12 C 2.149943 0.000000 13 H 2.458779 1.090566 0.000000 14 C 3.413058 1.407593 2.143276 0.000000 15 H 4.290433 2.149262 2.457299 1.089836 0.000000 16 H 3.800127 2.145428 3.084353 1.088683 1.811586 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960029 -1.213280 0.254903 2 1 0 -0.822427 -1.294869 1.331558 3 1 0 -1.324529 -2.138221 -0.191468 4 6 0 -1.431743 0.007581 -0.260885 5 1 0 -1.824180 0.009310 -1.278345 6 6 0 -0.945868 1.224228 0.253176 7 1 0 -1.301349 2.152144 -0.194328 8 1 0 -0.807371 1.306031 1.329686 9 6 0 0.946410 -1.223767 -0.255131 10 1 0 0.807252 -1.302685 -1.331840 11 1 0 1.300142 -2.153289 0.190367 12 6 0 1.431449 -0.008533 0.261327 13 1 0 1.819884 -0.011477 1.280368 14 6 0 0.959550 1.213606 -0.253460 15 1 0 1.324772 2.137070 0.195505 16 1 0 0.829196 1.296978 -1.331090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5134356 4.0613541 2.4558201 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5235137574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000066 -0.000038 -0.002087 Ang= -0.24 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.556979015 A.U. after 9 cycles NFock= 9 Conv=0.87D-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 0.000000722 -0.000026141 -0.000086578 2 1 0.000024074 0.000007572 0.000000154 3 1 -0.000036688 -0.000017940 0.000029154 4 6 -0.000157457 -0.000045711 0.000023515 5 1 0.000036661 -0.000005825 -0.000015454 6 6 0.000479803 0.000139761 -0.000311859 7 1 -0.000000697 0.000030377 0.000035786 8 1 -0.000113769 -0.000046483 0.000064948 9 6 -0.000049895 -0.000040801 -0.000022661 10 1 0.000061700 -0.000011760 0.000007751 11 1 0.000035907 0.000014870 -0.000010148 12 6 -0.000008071 0.000082191 0.000103258 13 1 0.000040775 -0.000004404 -0.000024655 14 6 -0.000022712 -0.000065209 0.000106046 15 1 -0.000039982 0.000035241 -0.000038123 16 1 -0.000250370 -0.000045738 0.000138865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479803 RMS 0.000106393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298703 RMS 0.000072065 Search for a saddle point. Step number 24 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05777 0.00887 0.01463 0.02197 0.02475 Eigenvalues --- 0.03139 0.03639 0.03872 0.04712 0.05485 Eigenvalues --- 0.06037 0.06972 0.08928 0.10887 0.11637 Eigenvalues --- 0.12495 0.15036 0.15198 0.15708 0.15856 Eigenvalues --- 0.16155 0.16303 0.16819 0.17123 0.21078 Eigenvalues --- 0.22600 0.35984 0.36537 0.36563 0.36755 Eigenvalues --- 0.36787 0.36935 0.36951 0.36961 0.37038 Eigenvalues --- 0.37258 0.40460 0.47206 0.47750 0.48281 Eigenvalues --- 0.82633 0.90889 Eigenvectors required to have negative eigenvalues: R4 R9 A22 D3 D11 1 -0.58526 0.50410 0.19224 -0.17133 0.14559 D15 D5 D4 D22 R13 1 0.14354 -0.13736 -0.13329 -0.13202 0.13185 RFO step: Lambda0=4.518986161D-07 Lambda=-3.09713611D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095651 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05692 0.00001 0.00000 0.00008 0.00008 2.05699 R2 2.05939 0.00001 0.00000 0.00008 0.00008 2.05947 R3 2.65844 0.00001 0.00000 0.00062 0.00062 2.65907 R4 3.72940 0.00007 0.00000 -0.00418 -0.00418 3.72522 R5 2.06079 -0.00001 0.00000 -0.00001 -0.00001 2.06078 R6 2.65946 0.00010 0.00000 -0.00002 -0.00002 2.65944 R7 2.05942 0.00001 0.00000 0.00006 0.00006 2.05948 R8 2.05689 0.00003 0.00000 0.00006 0.00006 2.05695 R9 3.72588 -0.00012 0.00000 -0.00205 -0.00205 3.72383 R10 4.49820 -0.00030 0.00000 -0.00516 -0.00516 4.49305 R11 2.05702 -0.00002 0.00000 0.00001 0.00001 2.05704 R12 2.05937 0.00001 0.00000 0.00003 0.00003 2.05940 R13 2.65827 0.00006 0.00000 0.00060 0.00060 2.65887 R14 2.06087 0.00000 0.00000 -0.00003 -0.00003 2.06084 R15 2.65996 0.00002 0.00000 -0.00029 -0.00029 2.65968 R16 2.05949 0.00001 0.00000 0.00004 0.00004 2.05953 R17 2.05731 0.00010 0.00000 -0.00014 -0.00014 2.05717 A1 1.96472 0.00000 0.00000 -0.00045 -0.00045 1.96426 A2 2.06020 0.00000 0.00000 -0.00041 -0.00041 2.05979 A3 2.06490 -0.00001 0.00000 -0.00038 -0.00038 2.06451 A4 2.05344 -0.00005 0.00000 -0.00017 -0.00017 2.05327 A5 2.09504 0.00005 0.00000 -0.00028 -0.00028 2.09476 A6 2.05293 0.00000 0.00000 -0.00004 -0.00004 2.05289 A7 2.06404 -0.00004 0.00000 -0.00001 -0.00001 2.06403 A8 2.06028 0.00001 0.00000 -0.00016 -0.00016 2.06012 A9 1.61157 -0.00005 0.00000 -0.00008 -0.00008 1.61149 A10 1.96453 -0.00002 0.00000 -0.00047 -0.00047 1.96405 A11 1.51469 0.00002 0.00000 -0.00046 -0.00046 1.51423 A12 2.16648 0.00009 0.00000 0.00149 0.00149 2.16797 A13 1.96494 -0.00001 0.00000 -0.00062 -0.00062 1.96432 A14 2.05994 0.00001 0.00000 -0.00058 -0.00058 2.05936 A15 2.06559 -0.00005 0.00000 -0.00077 -0.00077 2.06482 A16 2.05279 -0.00004 0.00000 0.00018 0.00018 2.05297 A17 2.09463 0.00006 0.00000 -0.00017 -0.00017 2.09446 A18 2.05272 -0.00001 0.00000 0.00009 0.00009 2.05282 A19 2.06314 -0.00003 0.00000 0.00019 0.00019 2.06333 A20 2.05855 0.00022 0.00000 0.00119 0.00119 2.05973 A21 1.96385 -0.00016 0.00000 -0.00059 -0.00059 1.96326 A22 0.96203 0.00008 0.00000 0.00124 0.00124 0.96327 D1 -2.85679 -0.00003 0.00000 0.00024 0.00024 -2.85655 D2 0.71796 -0.00001 0.00000 0.00149 0.00149 0.71944 D3 -0.38998 -0.00006 0.00000 -0.00184 -0.00184 -0.39182 D4 -3.09842 -0.00004 0.00000 -0.00059 -0.00059 -3.09901 D5 3.09990 -0.00001 0.00000 -0.00039 -0.00039 3.09951 D6 -0.71803 -0.00010 0.00000 -0.00153 -0.00153 -0.71956 D7 1.57090 -0.00002 0.00000 0.00018 0.00018 1.57109 D8 0.39134 0.00002 0.00000 0.00089 0.00089 0.39223 D9 2.85660 -0.00007 0.00000 -0.00026 -0.00026 2.85634 D10 -1.13766 0.00002 0.00000 0.00146 0.00146 -1.13620 D11 -2.02552 -0.00014 0.00000 0.00006 0.00006 -2.02547 D12 2.19493 -0.00010 0.00000 0.00007 0.00007 2.19500 D13 0.18394 -0.00012 0.00000 0.00061 0.00061 0.18454 D14 -2.86202 0.00006 0.00000 0.00263 0.00263 -2.85940 D15 0.71595 0.00004 0.00000 0.00234 0.00234 0.71829 D16 -0.39414 -0.00001 0.00000 -0.00062 -0.00062 -0.39476 D17 -3.09935 -0.00004 0.00000 -0.00091 -0.00091 -3.10026 D18 3.09899 0.00000 0.00000 -0.00003 -0.00003 3.09896 D19 -0.72419 -0.00001 0.00000 0.00093 0.00093 -0.72326 D20 0.39377 -0.00002 0.00000 -0.00034 -0.00034 0.39342 D21 2.85377 -0.00003 0.00000 0.00062 0.00062 2.85439 D22 1.92015 0.00003 0.00000 -0.00060 -0.00060 1.91955 D23 -1.86624 0.00005 0.00000 0.00056 0.00056 -1.86568 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.004610 0.001800 NO RMS Displacement 0.000957 0.001200 YES Predicted change in Energy=-1.322475D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649849 -1.362475 0.417121 2 1 0 -0.346796 -1.365328 1.462595 3 1 0 -0.880266 -2.360978 0.046154 4 6 0 -1.428456 -0.284250 -0.042425 5 1 0 -1.954043 -0.407329 -0.989967 6 6 0 -1.130243 1.026933 0.372782 7 1 0 -1.726519 1.844523 -0.031855 8 1 0 -0.859423 1.184366 1.415226 9 6 0 1.124538 -1.019644 -0.370314 10 1 0 0.853098 -1.174779 -1.412987 11 1 0 1.720371 -1.838334 0.032634 12 6 0 1.422825 0.290686 0.046515 13 1 0 1.946470 0.412670 0.995310 14 6 0 0.644319 1.369644 -0.412467 15 1 0 0.875495 2.367303 -0.039616 16 1 0 0.344883 1.375343 -1.459070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088514 0.000000 3 H 1.089824 1.811688 0.000000 4 C 1.407118 2.145647 2.149688 0.000000 5 H 2.143157 3.084812 2.458311 1.090516 0.000000 6 C 2.437625 2.743063 3.412788 1.407313 2.143091 7 H 3.412570 3.800021 4.290509 2.149564 2.457759 8 H 2.743453 2.601147 3.800560 2.146015 3.084905 9 C 1.971303 2.375684 2.447828 2.676955 3.199462 10 H 2.375579 3.121702 2.557481 2.806594 2.940743 11 H 2.447900 2.557675 2.652669 3.512253 4.073672 12 C 2.676989 2.806996 3.512200 2.910028 3.600661 13 H 3.197861 2.939167 4.072401 3.598988 4.452833 14 C 3.134895 3.460959 4.056136 2.677442 3.200410 15 H 4.055433 4.205136 5.044472 3.512682 4.075296 16 H 3.464857 4.065196 4.210319 2.811736 2.946700 6 7 8 9 10 6 C 0.000000 7 H 1.089830 0.000000 8 H 1.088494 1.811548 0.000000 9 C 3.134438 4.055432 3.461489 0.000000 10 H 3.459790 4.204538 4.061660 1.088537 0.000000 11 H 4.056039 5.044665 4.207566 1.089788 1.811708 12 C 2.677063 3.512680 2.807256 1.407013 2.145303 13 H 3.198597 4.073834 2.940217 2.142900 3.084696 14 C 1.970568 2.447703 2.374033 2.437434 2.742028 15 H 2.447376 2.654024 2.554574 3.412154 3.799079 16 H 2.377618 2.558863 3.122243 2.743941 2.600679 11 12 13 14 15 11 H 0.000000 12 C 2.149757 0.000000 13 H 2.458634 1.090548 0.000000 14 C 3.412788 1.407439 2.143183 0.000000 15 H 4.290270 2.149262 2.457367 1.089855 0.000000 16 H 3.800640 2.145979 3.084769 1.088610 1.811183 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959861 -1.212833 0.254632 2 1 0 -0.822755 -1.294768 1.331365 3 1 0 -1.325932 -2.137315 -0.191508 4 6 0 -1.431561 0.008666 -0.260558 5 1 0 -1.823832 0.010883 -1.278077 6 6 0 -0.944352 1.224743 0.253555 7 1 0 -1.299349 2.153111 -0.193478 8 1 0 -0.806205 1.306327 1.330160 9 6 0 0.944442 -1.224487 -0.254809 10 1 0 0.806186 -1.303692 -1.331621 11 1 0 1.299043 -2.153814 0.190439 12 6 0 1.431313 -0.009287 0.260878 13 1 0 1.821298 -0.012203 1.279307 14 6 0 0.959771 1.212898 -0.253706 15 1 0 1.326130 2.136369 0.194366 16 1 0 0.826903 1.296904 -1.330906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5135842 4.0646749 2.4568570 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5566112244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000154 0.000315 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.556980875 A.U. after 8 cycles NFock= 8 Conv=0.53D-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 0.000077959 0.000017563 -0.000064575 2 1 -0.000015066 0.000000749 0.000006985 3 1 -0.000013944 -0.000002652 0.000015171 4 6 -0.000117235 -0.000033682 0.000022098 5 1 0.000018963 -0.000010171 -0.000012307 6 6 0.000263330 0.000096662 -0.000162076 7 1 0.000001187 0.000011453 0.000017704 8 1 -0.000078527 -0.000053232 0.000046954 9 6 -0.000055781 -0.000020716 -0.000051862 10 1 0.000040009 -0.000014979 -0.000003017 11 1 0.000002048 -0.000014679 0.000019722 12 6 0.000035815 0.000054741 0.000024886 13 1 0.000021389 -0.000003374 -0.000015240 14 6 -0.000038434 0.000057798 0.000096507 15 1 -0.000030621 0.000019697 0.000000460 16 1 -0.000111091 -0.000105178 0.000058590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263330 RMS 0.000064617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142768 RMS 0.000033788 Search for a saddle point. Step number 25 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05475 0.00767 0.01347 0.02064 0.02269 Eigenvalues --- 0.02616 0.03460 0.03767 0.04486 0.05343 Eigenvalues --- 0.05854 0.06808 0.08939 0.10871 0.11645 Eigenvalues --- 0.12475 0.15018 0.15184 0.15698 0.15893 Eigenvalues --- 0.16161 0.16316 0.16802 0.17113 0.21133 Eigenvalues --- 0.22722 0.36058 0.36536 0.36572 0.36750 Eigenvalues --- 0.36785 0.36935 0.36951 0.36959 0.37051 Eigenvalues --- 0.37258 0.40438 0.47223 0.47716 0.48260 Eigenvalues --- 0.83659 0.92198 Eigenvectors required to have negative eigenvalues: R4 R9 A22 D3 R10 1 -0.56279 0.53007 0.19156 -0.16143 0.15516 D11 D4 D5 D22 R13 1 0.14194 -0.13981 -0.13787 -0.13574 0.13327 RFO step: Lambda0=4.720903768D-08 Lambda=-2.59672781D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135988 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00000 0.00000 0.00012 0.00012 2.05712 R2 2.05947 0.00000 0.00000 0.00008 0.00008 2.05955 R3 2.65907 0.00000 0.00000 0.00071 0.00071 2.65978 R4 3.72522 0.00000 0.00000 -0.00633 -0.00633 3.71889 R5 2.06078 0.00000 0.00000 0.00002 0.00002 2.06079 R6 2.65944 0.00003 0.00000 0.00020 0.00020 2.65964 R7 2.05948 0.00000 0.00000 0.00008 0.00008 2.05956 R8 2.05695 0.00002 0.00000 0.00013 0.00013 2.05709 R9 3.72383 -0.00005 0.00000 -0.00501 -0.00501 3.71883 R10 4.49305 -0.00014 0.00000 -0.00711 -0.00711 4.48593 R11 2.05704 0.00000 0.00000 0.00008 0.00008 2.05712 R12 2.05940 0.00002 0.00000 0.00016 0.00016 2.05956 R13 2.65887 0.00007 0.00000 0.00092 0.00092 2.65979 R14 2.06084 -0.00001 0.00000 -0.00006 -0.00006 2.06078 R15 2.65968 0.00002 0.00000 0.00010 0.00010 2.65978 R16 2.05953 0.00001 0.00000 0.00010 0.00010 2.05963 R17 2.05717 0.00004 0.00000 -0.00006 -0.00006 2.05712 A1 1.96426 0.00000 0.00000 -0.00074 -0.00075 1.96352 A2 2.05979 -0.00002 0.00000 -0.00088 -0.00088 2.05890 A3 2.06451 0.00000 0.00000 -0.00067 -0.00067 2.06384 A4 2.05327 0.00001 0.00000 -0.00023 -0.00023 2.05304 A5 2.09476 -0.00005 0.00000 -0.00096 -0.00096 2.09380 A6 2.05289 0.00003 0.00000 0.00007 0.00006 2.05296 A7 2.06403 0.00000 0.00000 -0.00016 -0.00016 2.06387 A8 2.06012 -0.00003 0.00000 -0.00081 -0.00081 2.05931 A9 1.61149 -0.00004 0.00000 -0.00008 -0.00008 1.61141 A10 1.96405 0.00000 0.00000 -0.00069 -0.00069 1.96337 A11 1.51423 0.00001 0.00000 -0.00015 -0.00015 1.51407 A12 2.16797 0.00009 0.00000 0.00278 0.00278 2.17075 A13 1.96432 -0.00001 0.00000 -0.00078 -0.00078 1.96353 A14 2.05936 0.00002 0.00000 -0.00049 -0.00049 2.05887 A15 2.06482 -0.00001 0.00000 -0.00058 -0.00058 2.06423 A16 2.05297 0.00000 0.00000 0.00015 0.00015 2.05312 A17 2.09446 -0.00001 0.00000 -0.00061 -0.00061 2.09385 A18 2.05282 0.00001 0.00000 0.00011 0.00011 2.05293 A19 2.06333 0.00003 0.00000 0.00029 0.00029 2.06363 A20 2.05973 -0.00004 0.00000 0.00015 0.00015 2.05988 A21 1.96326 0.00000 0.00000 -0.00060 -0.00060 1.96266 A22 0.96327 0.00004 0.00000 0.00065 0.00065 0.96392 D1 -2.85655 0.00000 0.00000 0.00050 0.00050 -2.85604 D2 0.71944 0.00002 0.00000 0.00330 0.00330 0.72274 D3 -0.39182 -0.00003 0.00000 -0.00326 -0.00326 -0.39508 D4 -3.09901 -0.00002 0.00000 -0.00047 -0.00047 -3.09948 D5 3.09951 -0.00001 0.00000 -0.00071 -0.00071 3.09880 D6 -0.71956 -0.00006 0.00000 -0.00348 -0.00348 -0.72304 D7 1.57109 0.00000 0.00000 -0.00049 -0.00049 1.57060 D8 0.39223 0.00002 0.00000 0.00215 0.00215 0.39438 D9 2.85634 -0.00003 0.00000 -0.00062 -0.00062 2.85572 D10 -1.13620 0.00003 0.00000 0.00238 0.00238 -1.13382 D11 -2.02547 -0.00003 0.00000 -0.00069 -0.00069 -2.02616 D12 2.19500 -0.00004 0.00000 -0.00053 -0.00053 2.19447 D13 0.18454 -0.00006 0.00000 -0.00028 -0.00028 0.18426 D14 -2.85940 0.00003 0.00000 0.00324 0.00324 -2.85616 D15 0.71829 0.00003 0.00000 0.00408 0.00408 0.72237 D16 -0.39476 0.00002 0.00000 0.00013 0.00013 -0.39463 D17 -3.10026 0.00002 0.00000 0.00097 0.00097 -3.09928 D18 3.09896 0.00000 0.00000 -0.00011 -0.00011 3.09885 D19 -0.72326 0.00000 0.00000 -0.00058 -0.00058 -0.72385 D20 0.39342 0.00000 0.00000 0.00072 0.00072 0.39415 D21 2.85439 0.00000 0.00000 0.00025 0.00025 2.85464 D22 1.91955 0.00003 0.00000 0.00035 0.00035 1.91990 D23 -1.86568 0.00004 0.00000 0.00022 0.00022 -1.86547 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005215 0.001800 NO RMS Displacement 0.001360 0.001200 NO Predicted change in Energy=-1.274770D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648394 -1.361973 0.416149 2 1 0 -0.346999 -1.365200 1.462168 3 1 0 -0.879752 -2.360482 0.045664 4 6 0 -1.428265 -0.283885 -0.042725 5 1 0 -1.952860 -0.406657 -0.990866 6 6 0 -1.128961 1.027149 0.372527 7 1 0 -1.725221 1.845067 -0.031584 8 1 0 -0.859859 1.183770 1.415610 9 6 0 1.123264 -1.020132 -0.369480 10 1 0 0.853507 -1.175600 -1.412585 11 1 0 1.719470 -1.838589 0.033618 12 6 0 1.422850 0.290709 0.046461 13 1 0 1.947705 0.413056 0.994506 14 6 0 0.643198 1.369225 -0.411782 15 1 0 0.874599 2.367347 -0.040159 16 1 0 0.342123 1.374544 -1.457885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088579 0.000000 3 H 1.089866 1.811325 0.000000 4 C 1.407494 2.145479 2.149636 0.000000 5 H 2.143351 3.084635 2.458331 1.090524 0.000000 6 C 2.437366 2.742648 3.412476 1.407420 2.143234 7 H 3.412496 3.799553 4.290388 2.149591 2.458109 8 H 2.743073 2.600469 3.799852 2.145656 3.084677 9 C 1.967954 2.373958 2.445600 2.675655 3.197657 10 H 2.373755 3.121116 2.556291 2.806805 2.940207 11 H 2.445460 2.556393 2.651128 3.511577 4.072592 12 C 2.675459 2.806889 3.511523 2.909806 3.599692 13 H 3.197649 2.940505 4.072755 3.599827 4.452869 14 C 3.132590 3.459661 4.054547 2.675806 3.198220 15 H 4.054079 4.204901 5.043559 3.511727 4.073508 16 H 3.461453 4.062978 4.207619 2.808441 2.942402 6 7 8 9 10 6 C 0.000000 7 H 1.089872 0.000000 8 H 1.088563 1.811225 0.000000 9 C 3.132802 4.054306 3.460709 0.000000 10 H 3.459611 4.204928 4.062134 1.088580 0.000000 11 H 4.054735 5.043755 4.206839 1.089872 1.811340 12 C 2.675892 3.511761 2.807648 1.407502 2.145467 13 H 3.198413 4.073561 2.941725 2.143406 3.084669 14 C 1.967919 2.445482 2.373381 2.437474 2.742621 15 H 2.445545 2.651775 2.555086 3.412522 3.799536 16 H 2.373853 2.555315 3.120597 2.743953 2.601307 11 12 13 14 15 11 H 0.000000 12 C 2.149897 0.000000 13 H 2.458719 1.090519 0.000000 14 C 3.412742 1.407494 2.143278 0.000000 15 H 4.290588 2.149537 2.457914 1.089908 0.000000 16 H 3.800774 2.146094 3.084894 1.088579 1.810838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949662 -1.219259 0.254496 2 1 0 -0.813221 -1.300170 1.331456 3 1 0 -1.310479 -2.146150 -0.191026 4 6 0 -1.431479 -0.001035 -0.260112 5 1 0 -1.823144 -0.001547 -1.277875 6 6 0 -0.951491 1.218107 0.253828 7 1 0 -1.313175 2.144236 -0.192590 8 1 0 -0.815307 1.300298 1.330706 9 6 0 0.951321 -1.218148 -0.254527 10 1 0 0.814725 -1.299080 -1.331467 11 1 0 1.313000 -2.144777 0.190857 12 6 0 1.431443 0.000737 0.260125 13 1 0 1.823294 0.000784 1.277810 14 6 0 0.949827 1.219326 -0.253808 15 1 0 1.310442 2.145810 0.192827 16 1 0 0.814111 1.302227 -1.330708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5143123 4.0701279 2.4587675 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6149015090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000033 -0.000221 -0.003471 Ang= 0.40 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.556982826 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009847 0.000001766 0.000006128 2 1 0.000000192 -0.000004572 -0.000002914 3 1 0.000009878 -0.000005538 -0.000002182 4 6 0.000009353 -0.000035093 -0.000048360 5 1 -0.000009024 -0.000007786 0.000001780 6 6 0.000044496 0.000081546 0.000013938 7 1 -0.000002740 0.000000278 0.000000965 8 1 -0.000020999 -0.000031088 0.000017672 9 6 -0.000059829 0.000015170 -0.000003086 10 1 0.000016182 -0.000004572 0.000001077 11 1 0.000010581 0.000018998 0.000004891 12 6 -0.000001173 -0.000018655 -0.000015507 13 1 -0.000001407 -0.000006271 0.000005301 14 6 0.000005903 0.000118672 -0.000001268 15 1 -0.000001666 -0.000018615 0.000027323 16 1 0.000010099 -0.000104240 -0.000005760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118672 RMS 0.000031001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000083486 RMS 0.000020270 Search for a saddle point. Step number 26 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05716 0.00827 0.01262 0.01884 0.02329 Eigenvalues --- 0.02616 0.03424 0.03791 0.04357 0.05290 Eigenvalues --- 0.05823 0.06786 0.08929 0.10854 0.11630 Eigenvalues --- 0.12456 0.15017 0.15170 0.15704 0.15931 Eigenvalues --- 0.16171 0.16326 0.16801 0.17113 0.21198 Eigenvalues --- 0.22699 0.36127 0.36536 0.36581 0.36745 Eigenvalues --- 0.36785 0.36936 0.36952 0.36959 0.37062 Eigenvalues --- 0.37255 0.40384 0.47226 0.47721 0.48266 Eigenvalues --- 0.84355 0.93514 Eigenvectors required to have negative eigenvalues: R4 R9 A22 D11 D3 1 -0.56866 0.51689 0.18812 0.15697 -0.15136 R10 D22 D5 D4 R13 1 0.14740 -0.13989 -0.13233 -0.12734 0.12612 RFO step: Lambda0=6.152221198D-10 Lambda=-2.35906404D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039888 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05712 0.00000 0.00000 0.00001 0.00001 2.05712 R2 2.05955 0.00000 0.00000 0.00002 0.00002 2.05957 R3 2.65978 0.00001 0.00000 0.00013 0.00013 2.65990 R4 3.71889 -0.00002 0.00000 -0.00083 -0.00083 3.71806 R5 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R6 2.65964 0.00006 0.00000 0.00012 0.00012 2.65975 R7 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R8 2.05709 0.00001 0.00000 0.00003 0.00003 2.05712 R9 3.71883 -0.00001 0.00000 -0.00041 -0.00041 3.71842 R10 4.48593 0.00001 0.00000 -0.00066 -0.00066 4.48527 R11 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R12 2.05956 -0.00001 0.00000 -0.00001 -0.00001 2.05955 R13 2.65979 -0.00002 0.00000 0.00008 0.00008 2.65987 R14 2.06078 0.00000 0.00000 -0.00001 -0.00001 2.06078 R15 2.65978 -0.00003 0.00000 -0.00009 -0.00009 2.65969 R16 2.05963 -0.00001 0.00000 -0.00002 -0.00002 2.05960 R17 2.05712 -0.00001 0.00000 0.00005 0.00005 2.05717 A1 1.96352 -0.00001 0.00000 -0.00007 -0.00007 1.96345 A2 2.05890 0.00000 0.00000 -0.00004 -0.00004 2.05886 A3 2.06384 0.00001 0.00000 0.00005 0.00005 2.06389 A4 2.05304 0.00000 0.00000 -0.00003 -0.00003 2.05301 A5 2.09380 0.00000 0.00000 -0.00015 -0.00015 2.09365 A6 2.05296 0.00001 0.00000 0.00014 0.00014 2.05309 A7 2.06387 0.00000 0.00000 0.00008 0.00008 2.06395 A8 2.05931 -0.00002 0.00000 -0.00031 -0.00031 2.05900 A9 1.61141 -0.00002 0.00000 -0.00053 -0.00053 1.61089 A10 1.96337 0.00001 0.00000 0.00004 0.00004 1.96341 A11 1.51407 0.00000 0.00000 0.00031 0.00031 1.51438 A12 2.17075 0.00004 0.00000 0.00060 0.00060 2.17135 A13 1.96353 0.00001 0.00000 -0.00017 -0.00017 1.96336 A14 2.05887 0.00001 0.00000 -0.00008 -0.00008 2.05879 A15 2.06423 -0.00003 0.00000 -0.00044 -0.00044 2.06379 A16 2.05312 0.00001 0.00000 0.00004 0.00004 2.05315 A17 2.09385 -0.00003 0.00000 -0.00025 -0.00025 2.09360 A18 2.05293 0.00002 0.00000 0.00020 0.00020 2.05313 A19 2.06363 0.00002 0.00000 0.00026 0.00026 2.06388 A20 2.05988 -0.00008 0.00000 -0.00038 -0.00038 2.05950 A21 1.96266 0.00006 0.00000 0.00032 0.00032 1.96297 A22 0.96392 -0.00001 0.00000 0.00009 0.00009 0.96401 D1 -2.85604 0.00000 0.00000 0.00008 0.00008 -2.85596 D2 0.72274 -0.00001 0.00000 0.00015 0.00015 0.72289 D3 -0.39508 0.00001 0.00000 -0.00004 -0.00004 -0.39511 D4 -3.09948 0.00000 0.00000 0.00003 0.00003 -3.09945 D5 3.09880 0.00001 0.00000 0.00020 0.00020 3.09901 D6 -0.72304 -0.00001 0.00000 -0.00006 -0.00006 -0.72311 D7 1.57060 0.00002 0.00000 0.00013 0.00013 1.57073 D8 0.39438 0.00000 0.00000 0.00031 0.00031 0.39469 D9 2.85572 -0.00002 0.00000 0.00004 0.00004 2.85576 D10 -1.13382 0.00001 0.00000 0.00024 0.00024 -1.13359 D11 -2.02616 -0.00001 0.00000 -0.00078 -0.00078 -2.02694 D12 2.19447 -0.00001 0.00000 -0.00089 -0.00089 2.19358 D13 0.18426 -0.00003 0.00000 -0.00133 -0.00133 0.18293 D14 -2.85616 0.00001 0.00000 0.00074 0.00074 -2.85542 D15 0.72237 0.00001 0.00000 0.00072 0.00072 0.72309 D16 -0.39463 -0.00001 0.00000 -0.00037 -0.00037 -0.39500 D17 -3.09928 -0.00001 0.00000 -0.00039 -0.00039 -3.09967 D18 3.09885 -0.00001 0.00000 -0.00009 -0.00009 3.09876 D19 -0.72385 0.00001 0.00000 0.00032 0.00032 -0.72352 D20 0.39415 -0.00001 0.00000 -0.00007 -0.00007 0.39408 D21 2.85464 0.00002 0.00000 0.00035 0.00035 2.85499 D22 1.91990 -0.00001 0.00000 -0.00021 -0.00021 1.91969 D23 -1.86547 -0.00001 0.00000 0.00018 0.00018 -1.86529 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001669 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-1.176409D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.968 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4074 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9679 -DE/DX = 0.0 ! ! R10 R(6,16) 2.3739 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R13 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R15 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.5014 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9666 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.2492 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.6303 -DE/DX = 0.0 ! ! A5 A(1,4,6) 119.9658 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.6257 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.2508 -DE/DX = 0.0 ! ! A8 A(4,6,8) 117.9898 -DE/DX = 0.0 ! ! A9 A(4,6,16) 92.3272 -DE/DX = 0.0 ! ! A10 A(7,6,8) 112.4927 -DE/DX = 0.0 ! ! A11 A(7,6,16) 86.7499 -DE/DX = 0.0 ! ! A12 A(8,6,16) 124.3749 -DE/DX = 0.0 ! ! A13 A(10,9,11) 112.5021 -DE/DX = 0.0 ! ! A14 A(10,9,12) 117.9646 -DE/DX = 0.0 ! ! A15 A(11,9,12) 118.2718 -DE/DX = 0.0 ! ! A16 A(9,12,13) 117.635 -DE/DX = 0.0 ! ! A17 A(9,12,14) 119.9687 -DE/DX = 0.0 ! ! A18 A(13,12,14) 117.6242 -DE/DX = 0.0 ! ! A19 A(12,14,15) 118.237 -DE/DX = 0.0 ! ! A20 A(12,14,16) 118.0224 -DE/DX = -0.0001 ! ! A21 A(15,14,16) 112.452 -DE/DX = 0.0001 ! ! A22 A(6,16,14) 55.2285 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -163.6393 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 41.4099 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -22.6363 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.5871 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 177.5484 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -41.4274 -DE/DX = 0.0 ! ! D7 D(1,4,6,16) 89.9887 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 22.5965 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 163.6206 -DE/DX = 0.0 ! ! D10 D(5,4,6,16) -64.9632 -DE/DX = 0.0 ! ! D11 D(4,6,16,14) -116.0901 -DE/DX = 0.0 ! ! D12 D(7,6,16,14) 125.7341 -DE/DX = 0.0 ! ! D13 D(8,6,16,14) 10.5572 -DE/DX = 0.0 ! ! D14 D(10,9,12,13) -163.646 -DE/DX = 0.0 ! ! D15 D(10,9,12,14) 41.3887 -DE/DX = 0.0 ! ! D16 D(11,9,12,13) -22.6104 -DE/DX = 0.0 ! ! D17 D(11,9,12,14) -177.5758 -DE/DX = 0.0 ! ! D18 D(9,12,14,15) 177.551 -DE/DX = 0.0 ! ! D19 D(9,12,14,16) -41.4733 -DE/DX = 0.0 ! ! D20 D(13,12,14,15) 22.583 -DE/DX = 0.0 ! ! D21 D(13,12,14,16) 163.5587 -DE/DX = 0.0 ! ! D22 D(12,14,16,6) 110.0019 -DE/DX = 0.0 ! ! D23 D(15,14,16,6) -106.8834 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648394 -1.361973 0.416149 2 1 0 -0.346999 -1.365200 1.462168 3 1 0 -0.879752 -2.360482 0.045664 4 6 0 -1.428265 -0.283885 -0.042725 5 1 0 -1.952860 -0.406657 -0.990866 6 6 0 -1.128961 1.027149 0.372527 7 1 0 -1.725221 1.845067 -0.031584 8 1 0 -0.859859 1.183770 1.415610 9 6 0 1.123264 -1.020132 -0.369480 10 1 0 0.853507 -1.175600 -1.412585 11 1 0 1.719470 -1.838589 0.033618 12 6 0 1.422850 0.290709 0.046461 13 1 0 1.947705 0.413056 0.994506 14 6 0 0.643198 1.369225 -0.411782 15 1 0 0.874599 2.367347 -0.040159 16 1 0 0.342123 1.374544 -1.457885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088579 0.000000 3 H 1.089866 1.811325 0.000000 4 C 1.407494 2.145479 2.149636 0.000000 5 H 2.143351 3.084635 2.458331 1.090524 0.000000 6 C 2.437366 2.742648 3.412476 1.407420 2.143234 7 H 3.412496 3.799553 4.290388 2.149591 2.458109 8 H 2.743073 2.600469 3.799852 2.145656 3.084677 9 C 1.967954 2.373958 2.445600 2.675655 3.197657 10 H 2.373755 3.121116 2.556291 2.806805 2.940207 11 H 2.445460 2.556393 2.651128 3.511577 4.072592 12 C 2.675459 2.806889 3.511523 2.909806 3.599692 13 H 3.197649 2.940505 4.072755 3.599827 4.452869 14 C 3.132590 3.459661 4.054547 2.675806 3.198220 15 H 4.054079 4.204901 5.043559 3.511727 4.073508 16 H 3.461453 4.062978 4.207619 2.808441 2.942402 6 7 8 9 10 6 C 0.000000 7 H 1.089872 0.000000 8 H 1.088563 1.811225 0.000000 9 C 3.132802 4.054306 3.460709 0.000000 10 H 3.459611 4.204928 4.062134 1.088580 0.000000 11 H 4.054735 5.043755 4.206839 1.089872 1.811340 12 C 2.675892 3.511761 2.807648 1.407502 2.145467 13 H 3.198413 4.073561 2.941725 2.143406 3.084669 14 C 1.967919 2.445482 2.373381 2.437474 2.742621 15 H 2.445545 2.651775 2.555086 3.412522 3.799536 16 H 2.373853 2.555315 3.120597 2.743953 2.601307 11 12 13 14 15 11 H 0.000000 12 C 2.149897 0.000000 13 H 2.458719 1.090519 0.000000 14 C 3.412742 1.407494 2.143278 0.000000 15 H 4.290588 2.149537 2.457914 1.089908 0.000000 16 H 3.800774 2.146094 3.084894 1.088579 1.810838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949662 -1.219259 0.254496 2 1 0 -0.813221 -1.300170 1.331456 3 1 0 -1.310479 -2.146150 -0.191026 4 6 0 -1.431479 -0.001035 -0.260112 5 1 0 -1.823144 -0.001547 -1.277875 6 6 0 -0.951491 1.218107 0.253828 7 1 0 -1.313175 2.144236 -0.192590 8 1 0 -0.815307 1.300298 1.330706 9 6 0 0.951321 -1.218148 -0.254527 10 1 0 0.814725 -1.299080 -1.331467 11 1 0 1.313000 -2.144777 0.190857 12 6 0 1.431443 0.000737 0.260125 13 1 0 1.823294 0.000784 1.277810 14 6 0 0.949827 1.219326 -0.253808 15 1 0 1.310442 2.145810 0.192827 16 1 0 0.814111 1.302227 -1.330708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5143123 4.0701279 2.4587675 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18657 -10.18655 -10.18655 -10.18653 -10.16939 Alpha occ. eigenvalues -- -10.16937 -0.80652 -0.74816 -0.69941 -0.62960 Alpha occ. eigenvalues -- -0.55619 -0.54152 -0.46972 -0.44894 -0.43223 Alpha occ. eigenvalues -- -0.40029 -0.37178 -0.36418 -0.35735 -0.34743 Alpha occ. eigenvalues -- -0.33447 -0.26408 -0.19353 Alpha virt. eigenvalues -- -0.01118 0.06342 0.10944 0.11175 0.13033 Alpha virt. eigenvalues -- 0.14652 0.15200 0.15433 0.18922 0.19151 Alpha virt. eigenvalues -- 0.19792 0.19912 0.22336 0.30421 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35288 0.50256 0.51136 0.51633 Alpha virt. eigenvalues -- 0.52398 0.57504 0.57615 0.60943 0.62541 Alpha virt. eigenvalues -- 0.63433 0.64907 0.66888 0.74330 0.74747 Alpha virt. eigenvalues -- 0.79549 0.80640 0.81032 0.83901 0.85959 Alpha virt. eigenvalues -- 0.86124 0.87829 0.90603 0.93798 0.94168 Alpha virt. eigenvalues -- 0.94225 0.96055 0.97655 1.04815 1.16484 Alpha virt. eigenvalues -- 1.17994 1.22308 1.24447 1.37533 1.39598 Alpha virt. eigenvalues -- 1.40534 1.52922 1.56353 1.58499 1.71505 Alpha virt. eigenvalues -- 1.73401 1.74566 1.80031 1.80881 1.89204 Alpha virt. eigenvalues -- 1.95333 2.01539 2.03993 2.08501 2.08579 Alpha virt. eigenvalues -- 2.09169 2.24229 2.24526 2.26405 2.27464 Alpha virt. eigenvalues -- 2.28691 2.29599 2.30985 2.47313 2.51654 Alpha virt. eigenvalues -- 2.58620 2.59400 2.76190 2.79160 2.81337 Alpha virt. eigenvalues -- 2.84727 4.14461 4.25303 4.26646 4.42162 Alpha virt. eigenvalues -- 4.42269 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092145 0.375387 0.359559 0.552877 -0.053277 -0.047613 2 H 0.375387 0.575605 -0.041719 -0.033096 0.005620 -0.008049 3 H 0.359559 -0.041719 0.577350 -0.028093 -0.007271 0.005478 4 C 0.552877 -0.033096 -0.028093 4.831364 0.377854 0.552909 5 H -0.053277 0.005620 -0.007271 0.377854 0.616955 -0.053278 6 C -0.047613 -0.008049 0.005478 0.552909 -0.053278 5.092029 7 H 0.005478 -0.000121 -0.000204 -0.028099 -0.007278 0.359571 8 H -0.008047 0.004804 -0.000122 -0.033072 0.005619 0.375400 9 C 0.148727 -0.023392 -0.009384 -0.040018 -0.001124 -0.021643 10 H -0.023398 0.002410 -0.002087 -0.007657 0.001527 -0.000149 11 H -0.009387 -0.002086 -0.000788 0.002170 -0.000048 0.000564 12 C -0.040035 -0.007657 0.002170 -0.055241 -0.000547 -0.040035 13 H -0.001125 0.001526 -0.000048 -0.000546 0.000027 -0.001111 14 C -0.021656 -0.000148 0.000564 -0.040040 -0.001112 0.148737 15 H 0.000565 -0.000044 -0.000002 0.002173 -0.000048 -0.009375 16 H -0.000148 0.000065 -0.000044 -0.007648 0.001518 -0.023387 7 8 9 10 11 12 1 C 0.005478 -0.008047 0.148727 -0.023398 -0.009387 -0.040035 2 H -0.000121 0.004804 -0.023392 0.002410 -0.002086 -0.007657 3 H -0.000204 -0.000122 -0.009384 -0.002087 -0.000788 0.002170 4 C -0.028099 -0.033072 -0.040018 -0.007657 0.002170 -0.055241 5 H -0.007278 0.005619 -0.001124 0.001527 -0.000048 -0.000547 6 C 0.359571 0.375400 -0.021643 -0.000149 0.000564 -0.040035 7 H 0.577386 -0.041737 0.000564 -0.000044 -0.000002 0.002172 8 H -0.041737 0.575590 -0.000149 0.000066 -0.000044 -0.007655 9 C 0.000564 -0.000149 5.092031 0.375387 0.359565 0.552885 10 H -0.000044 0.000066 0.375387 0.575606 -0.041721 -0.033101 11 H -0.000002 -0.000044 0.359565 -0.041721 0.577320 -0.028083 12 C 0.002172 -0.007655 0.552885 -0.033101 -0.028083 4.831394 13 H -0.000048 0.001520 -0.053276 0.005620 -0.007265 0.377856 14 C -0.009381 -0.023406 -0.047617 -0.008041 0.005475 0.552883 15 H -0.000782 -0.002098 0.005477 -0.000122 -0.000204 -0.028097 16 H -0.002095 0.002409 -0.008037 0.004796 -0.000121 -0.033035 13 14 15 16 1 C -0.001125 -0.021656 0.000565 -0.000148 2 H 0.001526 -0.000148 -0.000044 0.000065 3 H -0.000048 0.000564 -0.000002 -0.000044 4 C -0.000546 -0.040040 0.002173 -0.007648 5 H 0.000027 -0.001112 -0.000048 0.001518 6 C -0.001111 0.148737 -0.009375 -0.023387 7 H -0.000048 -0.009381 -0.000782 -0.002095 8 H 0.001520 -0.023406 -0.002098 0.002409 9 C -0.053276 -0.047617 0.005477 -0.008037 10 H 0.005620 -0.008041 -0.000122 0.004796 11 H -0.007265 0.005475 -0.000204 -0.000121 12 C 0.377856 0.552883 -0.028097 -0.033035 13 H 0.616919 -0.053266 -0.007282 0.005614 14 C -0.053266 5.092160 0.359548 0.375401 15 H -0.007282 0.359548 0.577481 -0.041785 16 H 0.005614 0.375401 -0.041785 0.575579 Mulliken charges: 1 1 C -0.330050 2 H 0.150895 3 H 0.144638 4 C -0.045836 5 H 0.114864 6 C -0.330047 7 H 0.144622 8 H 0.150921 9 C -0.329996 10 H 0.150909 11 H 0.144655 12 C -0.045872 13 H 0.114886 14 C -0.330102 15 H 0.144594 16 H 0.150919 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034517 4 C 0.069028 6 C -0.034503 9 C -0.034433 12 C 0.069014 14 C -0.034589 Electronic spatial extent (au): = 571.1406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0003 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3970 YY= -35.5117 ZZ= -36.3843 XY= -0.0047 XZ= 1.6711 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2993 YY= 2.5859 ZZ= 1.7133 XY= -0.0047 XZ= 1.6711 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -0.0060 ZZZ= -0.0001 XYY= -0.0001 XXY= -0.0030 XXZ= 0.0001 XZZ= 0.0007 YZZ= 0.0048 YYZ= -0.0030 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0893 YYYY= -319.8691 ZZZZ= -91.2856 XXXY= -0.0305 XXXZ= 10.2092 YYYX= -0.0126 YYYZ= -0.0006 ZZZX= 1.4153 ZZZY= -0.0019 XXYY= -111.4286 XXZZ= -73.1231 YYZZ= -70.6256 XXYZ= 0.0001 YYXZ= 3.3149 ZZXY= 0.0021 N-N= 2.306149015090D+02 E-N=-1.003364802609D+03 KE= 2.321954818110D+02 1\1\GINC-CX1-29-9-4\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\24-Oct-2013\ 0\\# opt=(ts,modredundant,noeigen) b3lyp/6-31g(d) geom=connectivity\\c hair higher level optimisation\\0,1\C,-0.6483940431,-1.3619731936,0.41 61493473\H,-0.3469986583,-1.3651996541,1.4621677255\H,-0.8797523331,-2 .3604824992,0.0456636351\C,-1.4282651729,-0.2838852952,-0.0427254621\H ,-1.9528602234,-0.4066567422,-0.9908659567\C,-1.1289608427,1.027149457 4,0.3725268104\H,-1.7252206223,1.8450667059,-0.0315843185\H,-0.8598592 502,1.1837699105,1.4156101401\C,1.1232638609,-1.0201318884,-0.36948022 73\H,0.8535066506,-1.1755997907,-1.4125851026\H,1.7194704102,-1.838588 6096,0.0336182695\C,1.422849626,0.2907092461,0.0464607514\H,1.94770532 31,0.4130561324,0.9945055914\C,0.6431980854,1.3692248111,-0.4117820807 \H,0.8745987454,2.3673474817,-0.0401585924\H,0.3421234445,1.3745439277 ,-1.4578845304\\Version=ES64L-G09RevD.01\State=1-A\HF=-234.5569828\RMS D=4.036e-09\RMSF=3.100e-05\Dipole=0.0000684,-0.0001214,-0.0000309\Quad rupole=-2.5644561,1.753908,0.8105481,-0.8695801,1.8118562,0.3434199\PG =C01 [X(C6H10)]\\@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 20 minutes 42.3 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 14:27:52 2013.