Entering Link 1 = C:\G09W\l1.exe PID= 2980. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 17-Dec-2009 ****************************************** %mem=250MB %chk=C:\Documents and Settings\lo07\My Documents\physical comp lab\chair_reopt.c hk ---------------------------------------------------------------- # 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=20/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- chair reopt ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44025 -0.00006 -0.30481 H -1.80334 -0.00008 -1.31768 C -1.07044 1.20802 0.25366 H -0.89585 1.27536 1.31014 C -1.07039 -1.20803 0.2537 H -1.35796 -2.12921 -0.21827 H -1.35803 2.1291 -0.21849 H -0.89536 -1.2752 1.31012 C 1.44058 -0.00001 0.30477 H 1.80426 -0.00002 1.31742 C 1.07031 -1.20794 -0.25364 H 0.89463 -1.27485 -1.30994 C 1.07027 1.208 -0.2536 H 1.35804 2.12921 0.21819 H 1.35811 -2.12922 0.21798 H 0.89499 1.27505 -1.30995 The following ModRedundant input section has been read: B 3 13 D B 5 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3813 estimate D2E/DX2 ! ! R3 R(1,5) 1.3813 estimate D2E/DX2 ! ! R4 R(1,11) 2.7865 estimate D2E/DX2 ! ! R5 R(1,12) 2.8438 estimate D2E/DX2 ! ! R6 R(1,13) 2.7865 estimate D2E/DX2 ! ! R7 R(1,16) 2.8442 estimate D2E/DX2 ! ! R8 R(3,4) 1.0729 estimate D2E/DX2 ! ! R9 R(3,7) 1.0743 estimate D2E/DX2 ! ! R10 R(3,9) 2.787 estimate D2E/DX2 ! ! R11 R(3,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,14) 2.5976 estimate D2E/DX2 ! ! R13 R(3,16) 2.5124 estimate D2E/DX2 ! ! R14 R(4,9) 2.8454 estimate D2E/DX2 ! ! R15 R(4,13) 2.5131 estimate D2E/DX2 ! ! R16 R(5,6) 1.0742 estimate D2E/DX2 ! ! R17 R(5,8) 1.0729 estimate D2E/DX2 ! ! R18 R(5,9) 2.7869 estimate D2E/DX2 ! ! R19 R(5,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R20 R(5,12) 2.5121 estimate D2E/DX2 ! ! R21 R(5,15) 2.5976 estimate D2E/DX2 ! ! R22 R(6,11) 2.5974 estimate D2E/DX2 ! ! R23 R(7,13) 2.5974 estimate D2E/DX2 ! ! R24 R(8,9) 2.8449 estimate D2E/DX2 ! ! R25 R(8,11) 2.5127 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3813 estimate D2E/DX2 ! ! R28 R(9,13) 1.3814 estimate D2E/DX2 ! ! R29 R(11,12) 1.0729 estimate D2E/DX2 ! ! R30 R(11,15) 1.0743 estimate D2E/DX2 ! ! R31 R(13,14) 1.0743 estimate D2E/DX2 ! ! R32 R(13,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0956 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.0971 estimate D2E/DX2 ! ! A3 A(3,1,5) 121.9838 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.7725 estimate D2E/DX2 ! ! A5 A(1,3,7) 120.0332 estimate D2E/DX2 ! ! A6 A(4,3,7) 114.9944 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.0392 estimate D2E/DX2 ! ! A8 A(1,5,8) 119.772 estimate D2E/DX2 ! ! A9 A(6,5,8) 114.9973 estimate D2E/DX2 ! ! A10 A(10,9,11) 118.1033 estimate D2E/DX2 ! ! A11 A(10,9,13) 118.1022 estimate D2E/DX2 ! ! A12 A(11,9,13) 121.9693 estimate D2E/DX2 ! ! A13 A(9,11,12) 119.7646 estimate D2E/DX2 ! ! A14 A(9,11,15) 120.0438 estimate D2E/DX2 ! ! A15 A(12,11,15) 115.0 estimate D2E/DX2 ! ! A16 A(9,13,14) 120.0384 estimate D2E/DX2 ! ! A17 A(9,13,16) 119.7647 estimate D2E/DX2 ! ! A18 A(14,13,16) 114.9972 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 167.6413 estimate D2E/DX2 ! ! D2 D(2,1,3,7) 14.3884 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -28.0354 estimate D2E/DX2 ! ! D4 D(5,1,3,7) 178.7116 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -14.3951 estimate D2E/DX2 ! ! D6 D(2,1,5,8) -167.6693 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -178.7181 estimate D2E/DX2 ! ! D8 D(3,1,5,8) 28.0077 estimate D2E/DX2 ! ! D9 D(10,9,11,12) -167.6746 estimate D2E/DX2 ! ! D10 D(10,9,11,15) -14.4 estimate D2E/DX2 ! ! D11 D(13,9,11,12) 28.0074 estimate D2E/DX2 ! ! D12 D(13,9,11,15) -178.718 estimate D2E/DX2 ! ! D13 D(10,9,13,14) 14.3949 estimate D2E/DX2 ! ! D14 D(10,9,13,16) 167.649 estimate D2E/DX2 ! ! D15 D(11,9,13,14) 178.7131 estimate D2E/DX2 ! ! D16 D(11,9,13,16) -28.0328 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 76 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 -1.440246 -0.000058 -0.304812 2 1 0 -1.803340 -0.000079 -1.317680 3 6 0 -1.070444 1.208017 0.253665 4 1 0 -0.895855 1.275355 1.310138 5 6 0 -1.070388 -1.208032 0.253700 6 1 0 -1.357955 -2.129208 -0.218267 7 1 0 -1.358032 2.129102 -0.218489 8 1 0 -0.895362 -1.275197 1.310121 9 6 0 1.440577 -0.000009 0.304772 10 1 0 1.804262 -0.000021 1.317416 11 6 0 1.070311 -1.207941 -0.253641 12 1 0 0.894628 -1.274852 -1.309938 13 6 0 1.070274 1.207998 -0.253604 14 1 0 1.358044 2.129214 0.218186 15 1 0 1.358115 -2.129222 0.217982 16 1 0 0.894988 1.275055 -1.309950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075983 0.000000 3 C 1.381338 2.113234 0.000000 4 H 2.128639 3.058707 1.072917 0.000000 5 C 1.381279 2.113198 2.416050 2.704392 0.000000 6 H 2.132497 2.437266 3.382670 3.760400 1.074250 7 H 2.132494 2.437197 1.074259 1.810854 3.382627 8 H 2.128588 3.058707 2.704276 2.550552 1.072926 9 C 2.944611 3.627031 2.786964 2.845387 2.786911 10 H 3.627458 4.467496 3.294671 2.986179 3.294601 11 C 2.786485 3.293780 3.267575 3.532417 2.199997 12 H 2.843768 2.983981 3.531431 4.071140 2.512114 13 C 2.786527 3.293838 2.199999 2.513063 3.267567 14 H 3.554961 4.109394 2.597579 2.646033 4.127439 15 H 3.554923 4.109295 4.127509 4.226621 2.597593 16 H 2.844210 2.984460 2.512430 3.173638 3.531773 6 7 8 9 10 6 H 0.000000 7 H 4.258310 0.000000 8 H 1.810883 3.760314 0.000000 9 C 3.555115 3.555155 2.844897 0.000000 10 H 4.109912 4.110021 2.985648 1.075971 0.000000 11 C 2.597395 4.127220 2.512716 1.381312 2.113285 12 H 2.644958 4.225238 3.173133 2.128515 3.058696 13 C 4.127286 2.597370 3.532027 1.381373 2.113327 14 H 5.069645 2.750955 4.226130 2.132580 2.437429 15 H 2.750882 5.069643 2.645804 2.132576 2.437477 16 H 4.225698 2.645143 4.071106 2.128564 3.058701 11 12 13 14 15 11 C 0.000000 12 H 1.072896 0.000000 13 C 2.415940 2.703931 0.000000 14 H 3.382604 3.759997 1.074260 0.000000 15 H 1.074252 1.810886 3.382644 4.258435 0.000000 16 H 2.704033 2.549907 1.072889 1.810859 3.760075 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 -1.440246 -0.000058 -0.304812 2 1 0 -1.803340 -0.000079 -1.317680 3 6 0 -1.070444 1.208017 0.253665 4 1 0 -0.895855 1.275355 1.310138 5 6 0 -1.070388 -1.208032 0.253700 6 1 0 -1.357955 -2.129208 -0.218267 7 1 0 -1.358032 2.129102 -0.218489 8 1 0 -0.895362 -1.275197 1.310121 9 6 0 1.440577 -0.000009 0.304772 10 1 0 1.804262 -0.000021 1.317416 11 6 0 1.070311 -1.207941 -0.253641 12 1 0 0.894628 -1.274852 -1.309938 13 6 0 1.070274 1.207998 -0.253604 14 1 0 1.358044 2.129214 0.218186 15 1 0 1.358115 -2.129222 0.217982 16 1 0 0.894988 1.275055 -1.309950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616974 3.6638238 2.3300178 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7195344163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=19751055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551935259 A.U. after 13 cycles Convg = 0.2610D-08 -V/T = 2.0090 ********************************************************************** 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 -- -10.18000 -10.18000 -10.17999 -10.17999 -10.16780 Alpha occ. eigenvalues -- -10.16780 -0.80155 -0.76086 -0.68765 -0.64034 Alpha occ. eigenvalues -- -0.55280 -0.54585 -0.47338 -0.45930 -0.43269 Alpha occ. eigenvalues -- -0.41114 -0.37455 -0.35919 -0.35669 -0.35326 Alpha occ. eigenvalues -- -0.33995 -0.22614 -0.21620 Alpha virt. eigenvalues -- 0.01128 0.02097 0.10979 0.11461 0.12768 Alpha virt. eigenvalues -- 0.13630 0.15200 0.15777 0.19422 0.19428 Alpha virt. eigenvalues -- 0.20538 0.20595 0.22908 0.31935 0.32038 Alpha virt. eigenvalues -- 0.37248 0.37301 0.50123 0.50457 0.51492 Alpha virt. eigenvalues -- 0.51624 0.56511 0.57651 0.60535 0.64430 Alpha virt. eigenvalues -- 0.64566 0.66553 0.66833 0.68878 0.72777 Alpha virt. eigenvalues -- 0.79250 0.82733 0.83633 0.86122 0.87570 Alpha virt. eigenvalues -- 0.87579 0.88441 0.90812 0.94578 0.96026 Alpha virt. eigenvalues -- 0.97328 0.98334 0.99099 1.10522 1.10596 Alpha virt. eigenvalues -- 1.18000 1.19876 1.21473 1.36506 1.39565 Alpha virt. eigenvalues -- 1.40318 1.51689 1.54591 1.55342 1.70937 Alpha virt. eigenvalues -- 1.72357 1.76702 1.78780 1.81090 1.88327 Alpha virt. eigenvalues -- 2.00453 2.00463 2.04296 2.04633 2.06927 Alpha virt. eigenvalues -- 2.08969 2.16464 2.23763 2.26880 2.29004 Alpha virt. eigenvalues -- 2.29722 2.31400 2.33843 2.52945 2.56818 Alpha virt. eigenvalues -- 2.57984 2.58132 2.77869 2.82683 2.90069 Alpha virt. eigenvalues -- 2.92589 4.17324 4.27613 4.28593 4.38924 Alpha virt. eigenvalues -- 4.40857 4.49754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.723040 0.377741 0.571596 -0.034274 0.571668 -0.027606 2 H 0.377741 0.619371 -0.055341 0.006057 -0.055342 -0.007415 3 C 0.571596 -0.055341 5.079573 0.374838 -0.044903 0.005601 4 H -0.034274 0.006057 0.374838 0.567693 -0.010129 -0.000042 5 C 0.571668 -0.055342 -0.044903 -0.010129 5.079581 0.363789 6 H -0.027606 -0.007415 0.005601 -0.000042 0.363789 0.571102 7 H -0.027607 -0.007416 0.363786 -0.043065 0.005601 -0.000230 8 H -0.034279 0.006057 -0.010129 0.005623 0.374838 -0.043063 9 C -0.034820 -0.000159 -0.026070 -0.003893 -0.026074 0.001065 10 H -0.000160 0.000022 -0.000804 0.001159 -0.000807 -0.000026 11 C -0.026095 -0.000810 -0.020211 -0.000042 0.116130 -0.005760 12 H -0.003909 0.001165 -0.000042 0.000071 -0.012490 -0.001228 13 C -0.026091 -0.000806 0.116195 -0.012456 -0.020211 0.000416 14 H 0.001066 -0.000026 -0.005755 -0.001225 0.000416 -0.000001 15 H 0.001066 -0.000026 0.000416 -0.000029 -0.005753 -0.000323 16 H -0.003906 0.001163 -0.012482 0.001364 -0.000043 -0.000030 7 8 9 10 11 12 1 C -0.027607 -0.034279 -0.034820 -0.000160 -0.026095 -0.003909 2 H -0.007416 0.006057 -0.000159 0.000022 -0.000810 0.001165 3 C 0.363786 -0.010129 -0.026070 -0.000804 -0.020211 -0.000042 4 H -0.043065 0.005623 -0.003893 0.001159 -0.000042 0.000071 5 C 0.005601 0.374838 -0.026074 -0.000807 0.116130 -0.012490 6 H -0.000230 -0.043063 0.001065 -0.000026 -0.005760 -0.001228 7 H 0.571113 -0.000042 0.001065 -0.000026 0.000416 -0.000030 8 H -0.000042 0.567703 -0.003896 0.001161 -0.012466 0.001365 9 C 0.001065 -0.003896 4.723035 0.377740 0.571645 -0.034285 10 H -0.000026 0.001161 0.377740 0.619350 -0.055336 0.006057 11 C 0.000416 -0.012466 0.571645 -0.055336 5.079592 0.374847 12 H -0.000030 0.001365 -0.034285 0.006057 0.374847 0.567726 13 C -0.005762 -0.000041 0.571574 -0.055335 -0.044887 -0.010134 14 H -0.000324 -0.000030 -0.027606 -0.007411 0.005600 -0.000041 15 H -0.000001 -0.001226 -0.027605 -0.007410 0.363790 -0.043060 16 H -0.001228 0.000071 -0.034281 0.006056 -0.010134 0.005628 13 14 15 16 1 C -0.026091 0.001066 0.001066 -0.003906 2 H -0.000806 -0.000026 -0.000026 0.001163 3 C 0.116195 -0.005755 0.000416 -0.012482 4 H -0.012456 -0.001225 -0.000029 0.001364 5 C -0.020211 0.000416 -0.005753 -0.000043 6 H 0.000416 -0.000001 -0.000323 -0.000030 7 H -0.005762 -0.000324 -0.000001 -0.001228 8 H -0.000041 -0.000030 -0.001226 0.000071 9 C 0.571574 -0.027606 -0.027605 -0.034281 10 H -0.055335 -0.007411 -0.007410 0.006056 11 C -0.044887 0.005600 0.363790 -0.010134 12 H -0.010134 -0.000041 -0.043060 0.005628 13 C 5.079582 0.363787 0.005600 0.374846 14 H 0.363787 0.571099 -0.000230 -0.043063 15 H 0.005600 -0.000230 0.571090 -0.000042 16 H 0.374846 -0.043063 -0.000042 0.567718 Mulliken atomic charges: 1 1 C -0.027429 2 H 0.115768 3 C -0.336267 4 H 0.148352 5 C -0.336271 6 H 0.143752 7 H 0.143749 8 H 0.148353 9 C -0.027436 10 H 0.115773 11 C -0.336280 12 H 0.148362 13 C -0.336275 14 H 0.143744 15 H 0.143745 16 H 0.148361 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088339 3 C -0.044166 5 C -0.044167 9 C 0.088337 11 C -0.044173 13 C -0.044171 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 592.5040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0000 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8496 YY= -35.5151 ZZ= -35.9386 XY= -0.0001 XZ= 1.6885 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0818 YY= 2.2526 ZZ= 1.8292 XY= -0.0001 XZ= 1.6885 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0032 YYY= -0.0018 ZZZ= 0.0008 XYY= -0.0001 XXY= 0.0009 XXZ= 0.0049 XZZ= -0.0030 YZZ= 0.0011 YYZ= 0.0001 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -420.4211 YYYY= -312.4669 ZZZZ= -91.5672 XXXY= -0.0008 XXXZ= 11.0277 YYYX= 0.0000 YYYZ= 0.0002 ZZZX= 1.5193 ZZZY= 0.0001 XXYY= -115.8812 XXZZ= -78.1889 YYZZ= -69.2515 XXYZ= 0.0001 YYXZ= 3.7463 ZZXY= -0.0002 N-N= 2.277195344163D+02 E-N=-9.978021449931D+02 KE= 2.324568184159D+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 -0.006680499 0.000020327 0.002814677 2 1 -0.002541696 -0.000000769 -0.009938534 3 6 0.009617620 0.002620946 -0.004265208 4 1 0.001394949 0.000866704 0.009326417 5 6 0.009612646 -0.002632985 -0.004220568 6 1 -0.003143411 -0.008265238 -0.003285485 7 1 -0.003144470 0.008260902 -0.003282101 8 1 0.001376284 -0.000870013 0.009321040 9 6 0.006617461 0.000022710 -0.002829153 10 1 0.002550782 -0.000000152 0.009940136 11 6 -0.009596356 -0.002622104 0.004247662 12 1 -0.001364830 -0.000880649 -0.009340089 13 6 -0.009601758 0.002606595 0.004291540 14 1 0.003142752 0.008260650 0.003280807 15 1 0.003142434 -0.008264446 0.003283501 16 1 -0.001381907 0.000877523 -0.009344643 ------------------------------------------------------------------- Cartesian Forces: Max 0.009940136 RMS 0.005587998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011544588 RMS 0.004881929 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018712 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440168 -0.000101 -0.304857 2 1 0 -1.803313 -0.000126 -1.317707 3 6 0 -1.070051 1.208146 0.253585 4 1 0 -0.895798 1.275451 1.310276 5 6 0 -1.070392 -1.208138 0.253716 6 1 0 -1.358025 -2.129289 -0.218182 7 1 0 -1.358061 2.129262 -0.218666 8 1 0 -0.895339 -1.275305 1.310143 9 6 0 1.440499 -0.000053 0.304818 10 1 0 1.804234 -0.000069 1.317444 11 6 0 1.070315 -1.208047 -0.253657 12 1 0 0.894605 -1.274960 -1.309961 13 6 0 1.069880 1.208127 -0.253524 14 1 0 1.358073 2.129374 0.218363 15 1 0 1.358185 -2.129302 0.217897 16 1 0 0.894931 1.275151 -1.310089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075983 0.000000 3 C 1.381560 2.113423 0.000000 4 H 2.128856 3.058918 1.073075 0.000000 5 C 1.381336 2.113252 2.416284 2.704629 0.000000 6 H 2.132533 2.437328 3.382893 3.760598 1.074216 7 H 2.132688 2.437301 1.074442 1.811172 3.382918 8 H 2.128663 3.058773 2.704509 2.550756 1.072937 9 C 2.944477 3.626969 2.786616 2.845373 2.786872 10 H 3.627396 4.467484 3.294403 2.986164 3.294605 11 C 2.786446 3.293784 3.267484 3.532599 2.200013 12 H 2.843706 2.983961 3.531340 4.071337 2.512123 13 C 2.786179 3.293570 2.199196 2.512747 3.267475 14 H 3.555078 4.109579 2.597246 2.646015 4.127672 15 H 3.554932 4.109323 4.127489 4.226829 2.597655 16 H 2.844195 2.984445 2.512115 3.173803 3.531955 6 7 8 9 10 6 H 0.000000 7 H 4.258551 0.000000 8 H 1.810841 3.760644 0.000000 9 C 3.555125 3.555271 2.844835 0.000000 10 H 4.109940 4.110206 2.985628 1.075971 0.000000 11 C 2.597457 4.127452 2.512726 1.381369 2.113339 12 H 2.645034 4.225417 3.173144 2.128590 3.058762 13 C 4.127266 2.597037 3.531937 1.381595 2.113517 14 H 5.069908 2.751068 4.226309 2.132774 2.437532 15 H 2.750993 5.069906 2.645880 2.132612 2.437539 16 H 4.225906 2.645124 4.071303 2.128782 3.058912 11 12 13 14 15 11 C 0.000000 12 H 1.072907 0.000000 13 C 2.416174 2.704163 0.000000 14 H 3.382895 3.760327 1.074443 0.000000 15 H 1.074218 1.810844 3.382868 4.258676 0.000000 16 H 2.704270 2.550110 1.073046 1.811177 3.760272 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 -1.440168 -0.000097 -0.304857 2 1 0 -1.803313 -0.000122 -1.317707 3 6 0 -1.070051 1.208151 0.253585 4 1 0 -0.895799 1.275456 1.310276 5 6 0 -1.070392 -1.208133 0.253716 6 1 0 -1.358025 -2.129284 -0.218182 7 1 0 -1.358061 2.129266 -0.218666 8 1 0 -0.895339 -1.275301 1.310143 9 6 0 1.440499 -0.000048 0.304818 10 1 0 1.804234 -0.000064 1.317444 11 6 0 1.070315 -1.208042 -0.253657 12 1 0 0.894605 -1.274955 -1.309961 13 6 0 1.069880 1.208132 -0.253524 14 1 0 1.358073 2.129378 0.218363 15 1 0 1.358185 -2.129298 0.217897 16 1 0 0.894931 1.275155 -1.310089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609647 3.6644709 2.3301116 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7148299442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19751055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551967527 A.U. after 9 cycles Convg = 0.4467D-08 -V/T = 2.0090 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 -0.006640108 0.000021906 0.002908861 2 1 -0.002538552 0.000000886 -0.009936355 3 6 0.009618319 0.002605025 -0.004280447 4 1 0.001368946 0.000871944 0.009212820 5 6 0.009541586 -0.002505122 -0.004233309 6 1 -0.003148495 -0.008284115 -0.003303676 7 1 -0.003101579 0.008154200 -0.003213262 8 1 0.001382549 -0.000864864 0.009311381 9 6 0.006576952 0.000024295 -0.002923368 10 1 0.002547636 0.000001509 0.009937962 11 6 -0.009525281 -0.002494241 0.004260424 12 1 -0.001371093 -0.000875501 -0.009330448 13 6 -0.009602404 0.002590690 0.004306946 14 1 0.003099811 0.008153910 0.003211975 15 1 0.003147532 -0.008283323 0.003301689 16 1 -0.001355819 0.000882800 -0.009231192 ------------------------------------------------------------------- Cartesian Forces: Max 0.009937962 RMS 0.005564668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011430370 RMS 0.004849640 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018713 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440168 -0.000014 -0.304857 2 1 0 -1.803313 -0.000031 -1.317707 3 6 0 -1.070448 1.208123 0.253681 4 1 0 -0.895832 1.275463 1.310160 5 6 0 -1.069994 -1.208161 0.253620 6 1 0 -1.357984 -2.129368 -0.218444 7 1 0 -1.358102 2.129183 -0.218404 8 1 0 -0.895305 -1.275294 1.310259 9 6 0 1.440499 0.000035 0.304818 10 1 0 1.804234 0.000026 1.317444 11 6 0 1.069918 -1.208070 -0.253561 12 1 0 0.894572 -1.274948 -1.310077 13 6 0 1.070278 1.208104 -0.253620 14 1 0 1.358114 2.129294 0.218100 15 1 0 1.358144 -2.129382 0.218159 16 1 0 0.894965 1.275162 -1.309972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075983 0.000000 3 C 1.381395 2.113288 0.000000 4 H 2.128714 3.058773 1.072928 0.000000 5 C 1.381501 2.113387 2.416284 2.704625 0.000000 6 H 2.132691 2.437370 3.382961 3.760730 1.074433 7 H 2.132531 2.437259 1.074225 1.810812 3.382850 8 H 2.128806 3.058918 2.704513 2.550756 1.073084 9 C 2.944477 3.626969 2.786925 2.845325 2.786564 10 H 3.627396 4.467484 3.294675 2.986159 3.294332 11 C 2.786137 3.293512 3.267484 3.532327 2.199195 12 H 2.843753 2.983966 3.531612 4.071337 2.511798 13 C 2.786487 3.293842 2.200014 2.513072 3.267476 14 H 3.554971 4.109422 2.597641 2.646109 4.127418 15 H 3.555039 4.109480 4.127742 4.226800 2.597260 16 H 2.844148 2.984440 2.512440 3.173649 3.531683 6 7 8 9 10 6 H 0.000000 7 H 4.258551 0.000000 8 H 1.811201 3.760512 0.000000 9 C 3.555232 3.555165 2.844883 0.000000 10 H 4.110097 4.110049 2.985633 1.075971 0.000000 11 C 2.597062 4.127199 2.512400 1.381534 2.113474 12 H 2.644939 4.225446 3.173298 2.128733 3.058906 13 C 4.127519 2.597432 3.532209 1.381429 2.113382 14 H 5.069908 2.751066 4.226338 2.132617 2.437491 15 H 2.750995 5.069906 2.645786 2.132770 2.437581 16 H 4.225878 2.645219 4.071303 2.128639 3.058767 11 12 13 14 15 11 C 0.000000 12 H 1.073053 0.000000 13 C 2.416174 2.704168 0.000000 14 H 3.382828 3.760195 1.074226 0.000000 15 H 1.074434 1.811204 3.382935 4.258676 0.000000 16 H 2.704266 2.550111 1.072899 1.810816 3.760404 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 1.440168 0.000018 -0.304857 2 1 0 1.803313 0.000036 -1.317707 3 6 0 1.070448 -1.208118 0.253681 4 1 0 0.895832 -1.275458 1.310160 5 6 0 1.069994 1.208166 0.253620 6 1 0 1.357984 2.129373 -0.218444 7 1 0 1.358102 -2.129178 -0.218404 8 1 0 0.895305 1.275298 1.310259 9 6 0 -1.440499 -0.000030 0.304818 10 1 0 -1.804234 -0.000022 1.317444 11 6 0 -1.069918 1.208075 -0.253561 12 1 0 -0.894572 1.274953 -1.310077 13 6 0 -1.070278 -1.208100 -0.253620 14 1 0 -1.358114 -2.129290 0.218100 15 1 0 -1.358144 2.129386 0.218159 16 1 0 -0.894965 -1.275158 -1.309972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609647 3.6644709 2.3301116 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7148292465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19751055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551967515 A.U. after 14 cycles Convg = 0.4761D-08 -V/T = 2.0090 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 -0.006640117 0.000018698 0.002908893 2 1 -0.002538542 -0.000002430 -0.009936363 3 6 0.009546569 0.002493128 -0.004277915 4 1 0.001401219 0.000861551 0.009316752 5 6 0.009613347 -0.002617072 -0.004235905 6 1 -0.003100516 -0.008158495 -0.003216658 7 1 -0.003149551 0.008279765 -0.003300293 8 1 0.001350238 -0.000875257 0.009207536 9 6 0.006576940 0.000021070 -0.002923409 10 1 0.002547624 -0.000001819 0.009937963 11 6 -0.009596989 -0.002606176 0.004263169 12 1 -0.001338704 -0.000885930 -0.009226723 13 6 -0.009530667 0.002478756 0.004304279 14 1 0.003147844 0.008279512 0.003298993 15 1 0.003099480 -0.008157672 0.003214677 16 1 -0.001388177 0.000872372 -0.009334996 ------------------------------------------------------------------- Cartesian Forces: Max 0.009937963 RMS 0.005564684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011428142 RMS 0.004849644 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.01857 -0.00125 0.01621 0.01712 0.01739 Eigenvalues --- 0.01858 0.02062 0.02097 0.02169 0.02228 Eigenvalues --- 0.02366 0.02384 0.02401 0.02566 0.02608 Eigenvalues --- 0.02645 0.10577 0.12546 0.13774 0.14439 Eigenvalues --- 0.15077 0.15199 0.15260 0.15334 0.15672 Eigenvalues --- 0.15748 0.15996 0.18745 0.32778 0.33018 Eigenvalues --- 0.33478 0.33758 0.33841 0.35312 0.35819 Eigenvalues --- 0.36467 0.36485 0.36599 0.43316 0.43365 Eigenvalues --- 0.45350 0.461521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R19 R11 R21 R22 R12 1 0.37577 -0.37446 0.23585 0.23582 -0.23456 R23 R10 R6 R18 R4 1 -0.23455 -0.16274 -0.16268 0.16235 0.16227 RFO step: Lambda0=1.426154680D-11 Lambda=-6.92680406D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.297 Iteration 1 RMS(Cart)= 0.01498944 RMS(Int)= 0.00052062 Iteration 2 RMS(Cart)= 0.00038105 RMS(Int)= 0.00036388 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00036388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.01022 0.00000 0.00700 0.00700 2.04031 R2 2.61035 0.01152 0.00000 0.00820 0.00811 2.61847 R3 2.61024 0.01154 0.00000 0.00774 0.00765 2.61789 R4 5.26569 0.00113 0.00000 -0.03162 -0.03174 5.23396 R5 5.37394 0.00155 0.00000 -0.00799 -0.00766 5.36629 R6 5.26577 0.00113 0.00000 -0.03190 -0.03201 5.23376 R7 5.37478 0.00155 0.00000 -0.00794 -0.00760 5.36717 R8 2.02752 0.00962 0.00000 0.00730 0.00730 2.03482 R9 2.03006 0.00931 0.00000 0.00750 0.00748 2.03753 R10 5.26660 0.00112 0.00000 -0.03200 -0.03211 5.23449 R11 4.15739 -0.00648 0.00000 -0.10368 -0.10383 4.05357 R12 4.90871 0.00010 0.00000 -0.05339 -0.05335 4.85536 R13 4.74781 -0.00108 0.00000 -0.06855 -0.06872 4.67909 R14 5.37700 0.00153 0.00000 -0.00821 -0.00788 5.36912 R15 4.74900 -0.00109 0.00000 -0.06873 -0.06889 4.68011 R16 2.03004 0.00932 0.00000 0.00756 0.00754 2.03758 R17 2.02754 0.00960 0.00000 0.00735 0.00735 2.03489 R18 5.26650 0.00112 0.00000 -0.03172 -0.03184 5.23466 R19 4.15739 -0.00647 0.00000 -0.10314 -0.10329 4.05410 R20 4.74721 -0.00107 0.00000 -0.06884 -0.06901 4.67820 R21 4.90874 0.00009 0.00000 -0.05309 -0.05306 4.85568 R22 4.90837 0.00010 0.00000 -0.05303 -0.05299 4.85537 R23 4.90832 0.00010 0.00000 -0.05332 -0.05328 4.85504 R24 5.37608 0.00154 0.00000 -0.00826 -0.00792 5.36815 R25 4.74835 -0.00107 0.00000 -0.06901 -0.06917 4.67917 R26 2.03329 0.01022 0.00000 0.00700 0.00700 2.04029 R27 2.61030 0.01153 0.00000 0.00774 0.00765 2.61795 R28 2.61042 0.01150 0.00000 0.00820 0.00811 2.61853 R29 2.02748 0.00961 0.00000 0.00735 0.00735 2.03483 R30 2.03004 0.00932 0.00000 0.00756 0.00755 2.03759 R31 2.03006 0.00932 0.00000 0.00750 0.00748 2.03754 R32 2.02747 0.00963 0.00000 0.00730 0.00730 2.03477 A1 2.06116 -0.00037 0.00000 0.00040 0.00013 2.06129 A2 2.06118 -0.00037 0.00000 0.00047 0.00020 2.06138 A3 2.12902 0.00082 0.00000 -0.01307 -0.01374 2.11528 A4 2.09042 -0.00080 0.00000 -0.00999 -0.01080 2.07962 A5 2.09497 0.00077 0.00000 -0.01237 -0.01296 2.08202 A6 2.00703 -0.00014 0.00000 -0.00482 -0.00551 2.00152 A7 2.09508 0.00077 0.00000 -0.01228 -0.01285 2.08223 A8 2.09042 -0.00080 0.00000 -0.00987 -0.01066 2.07975 A9 2.00708 -0.00015 0.00000 -0.00480 -0.00548 2.00161 A10 2.06129 -0.00038 0.00000 0.00046 0.00019 2.06148 A11 2.06127 -0.00038 0.00000 0.00039 0.00013 2.06140 A12 2.12877 0.00084 0.00000 -0.01305 -0.01372 2.11504 A13 2.09029 -0.00079 0.00000 -0.00985 -0.01065 2.07963 A14 2.09516 0.00077 0.00000 -0.01229 -0.01287 2.08229 A15 2.00713 -0.00015 0.00000 -0.00480 -0.00547 2.00166 A16 2.09506 0.00077 0.00000 -0.01239 -0.01298 2.08209 A17 2.09029 -0.00080 0.00000 -0.00998 -0.01079 2.07950 A18 2.00708 -0.00015 0.00000 -0.00482 -0.00551 2.00157 D1 2.92589 0.00019 0.00000 -0.02275 -0.02253 2.90337 D2 0.25112 0.00065 0.00000 0.04429 0.04403 0.29515 D3 -0.48931 0.00043 0.00000 -0.07390 -0.07351 -0.56282 D4 3.11911 0.00089 0.00000 -0.00687 -0.00695 3.11215 D5 -0.25124 -0.00065 0.00000 -0.04393 -0.04368 -0.29492 D6 -2.92638 -0.00018 0.00000 0.02255 0.02234 -2.90405 D7 -3.11922 -0.00089 0.00000 0.00724 0.00732 -3.11190 D8 0.48883 -0.00042 0.00000 0.07372 0.07333 0.56216 D9 -2.92647 -0.00018 0.00000 0.02256 0.02235 -2.90413 D10 -0.25133 -0.00065 0.00000 -0.04392 -0.04367 -0.29500 D11 0.48882 -0.00042 0.00000 0.07371 0.07333 0.56215 D12 -3.11922 -0.00089 0.00000 0.00723 0.00731 -3.11191 D13 0.25124 0.00065 0.00000 0.04428 0.04402 0.29526 D14 2.92603 0.00018 0.00000 -0.02276 -0.02255 2.90348 D15 3.11913 0.00089 0.00000 -0.00686 -0.00695 3.11219 D16 -0.48926 0.00042 0.00000 -0.07390 -0.07351 -0.56278 Item Value Threshold Converged? Maximum Force 0.011545 0.000450 NO RMS Force 0.004882 0.000300 NO Maximum Displacement 0.048611 0.001800 NO RMS Displacement 0.015018 0.001200 NO Predicted change in Energy=-2.283205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447348 -0.000081 -0.305345 2 1 0 -1.815710 0.000018 -1.320250 3 6 0 -1.044720 1.207049 0.243020 4 1 0 -0.886676 1.273548 1.306062 5 6 0 -1.044868 -1.207011 0.242805 6 1 0 -1.353661 -2.128141 -0.224926 7 1 0 -1.353767 2.128094 -0.224652 8 1 0 -0.886191 -1.273575 1.305783 9 6 0 1.447631 -0.000032 0.305302 10 1 0 1.816507 0.000078 1.320009 11 6 0 1.044800 -1.206923 -0.242752 12 1 0 0.885556 -1.273255 -1.305632 13 6 0 1.044558 1.207032 -0.242966 14 1 0 1.353755 2.128195 0.224378 15 1 0 1.353797 -2.128145 0.224668 16 1 0 0.885914 1.273271 -1.305906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079686 0.000000 3 C 1.385632 2.120180 0.000000 4 H 2.129112 3.063086 1.076782 0.000000 5 C 1.385329 2.119966 2.414060 2.703463 0.000000 6 H 2.131639 2.437681 3.381999 3.759453 1.078242 7 H 2.131759 2.437710 1.078217 1.814252 3.381843 8 H 2.128948 3.063021 2.703349 2.547124 1.076816 9 C 2.958680 3.645794 2.769970 2.841217 2.770064 10 H 3.646166 4.490431 3.286839 2.988163 3.287081 11 C 2.769690 3.286370 3.229447 3.504592 2.145339 12 H 2.839716 2.986349 3.503740 4.055608 2.475597 13 C 2.769586 3.286116 2.145056 2.476606 3.229439 14 H 3.557575 4.118315 2.569346 2.630587 4.108203 15 H 3.557525 4.118450 4.108132 4.214339 2.569517 16 H 2.840187 2.986663 2.476067 3.156652 3.504030 6 7 8 9 10 6 H 0.000000 7 H 4.256236 0.000000 8 H 1.814354 3.759284 0.000000 9 C 3.557700 3.557752 2.840704 0.000000 10 H 4.118993 4.118868 2.987804 1.079676 0.000000 11 C 2.569353 4.108016 2.476112 1.385360 2.120049 12 H 2.629230 4.213343 3.155721 2.128880 3.063010 13 C 4.107939 2.569174 3.504258 1.385665 2.120267 14 H 5.064422 2.744504 4.214123 2.131832 2.437915 15 H 2.744534 5.064422 2.629952 2.131707 2.437869 16 H 4.213529 2.629830 4.055577 2.129041 3.063079 11 12 13 14 15 11 C 0.000000 12 H 1.076787 0.000000 13 C 2.413955 2.703028 0.000000 14 H 3.381816 3.758989 1.078218 0.000000 15 H 1.078245 1.814361 3.381969 4.256340 0.000000 16 H 2.703129 2.546526 1.076753 1.814260 3.759150 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 -1.450550 -0.000089 -0.289733 2 1 0 -1.829825 0.000009 -1.300610 3 6 0 -1.042039 1.207042 0.254262 4 1 0 -0.872552 1.273541 1.315540 5 6 0 -1.042187 -1.207018 0.254049 6 1 0 -1.355999 -2.128150 -0.210327 7 1 0 -1.356108 2.128086 -0.210054 8 1 0 -0.872066 -1.273583 1.315257 9 6 0 1.450839 -0.000036 0.289690 10 1 0 1.830626 0.000074 1.300364 11 6 0 1.042129 -1.206928 -0.253992 12 1 0 0.871444 -1.273260 -1.315094 13 6 0 1.041882 1.207027 -0.254203 14 1 0 1.356094 2.128190 0.209782 15 1 0 1.356146 -2.128150 0.210073 16 1 0 0.871796 1.273266 -1.315373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5784032 3.7287200 2.3549635 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3401799850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19751055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.553924750 A.U. after 14 cycles Convg = 0.5886D-08 -V/T = 2.0093 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 -0.002842974 0.000120225 0.000806405 2 1 -0.001969733 0.000002195 -0.007333129 3 6 0.007094145 0.003752795 -0.002454361 4 1 0.001115808 0.001102686 0.006751137 5 6 0.007033131 -0.003888565 -0.002314294 6 1 -0.001789429 -0.006509119 -0.001916956 7 1 -0.001798385 0.006526853 -0.001923802 8 1 0.001089940 -0.001107174 0.006724263 9 6 0.002783360 0.000121961 -0.000817420 10 1 0.001975497 0.000002657 0.007334705 11 6 -0.007017264 -0.003879747 0.002339220 12 1 -0.001077231 -0.001118111 -0.006742733 13 6 -0.007078537 0.003741334 0.002478693 14 1 0.001795902 0.006526302 0.001922436 15 1 0.001787589 -0.006508248 0.001915071 16 1 -0.001101819 0.001113955 -0.006769233 ------------------------------------------------------------------- Cartesian Forces: Max 0.007334705 RMS 0.004088238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011027125 RMS 0.004085152 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.01825 0.00255 0.01616 0.01718 0.01739 Eigenvalues --- 0.01862 0.02065 0.02099 0.02191 0.02381 Eigenvalues --- 0.02436 0.02446 0.02674 0.02699 0.02717 Eigenvalues --- 0.02727 0.10072 0.12746 0.13656 0.14300 Eigenvalues --- 0.14811 0.14949 0.15239 0.15319 0.15547 Eigenvalues --- 0.15671 0.15922 0.18716 0.32562 0.32844 Eigenvalues --- 0.33345 0.33633 0.33770 0.35209 0.35786 Eigenvalues --- 0.36463 0.36485 0.36543 0.43102 0.43413 Eigenvalues --- 0.45467 0.460541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R19 R12 R23 R21 1 0.37701 -0.37604 0.23736 0.23735 -0.23698 R22 R10 R6 R18 R4 1 -0.23695 0.16508 0.16502 -0.16358 -0.16350 RFO step: Lambda0=6.646265922D-08 Lambda=-4.57886116D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.02138965 RMS(Int)= 0.00023609 Iteration 2 RMS(Cart)= 0.00015997 RMS(Int)= 0.00013971 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04031 0.00758 0.00000 0.01204 0.01204 2.05236 R2 2.61847 0.01090 0.00000 0.02076 0.02070 2.63916 R3 2.61789 0.01103 0.00000 0.02101 0.02094 2.63883 R4 5.23396 0.00024 0.00000 -0.06224 -0.06223 5.17172 R5 5.36629 0.00176 0.00000 -0.01433 -0.01421 5.35207 R6 5.23376 0.00022 0.00000 -0.06146 -0.06145 5.17231 R7 5.36717 0.00176 0.00000 -0.01412 -0.01400 5.35317 R8 2.03482 0.00682 0.00000 0.01072 0.01070 2.04552 R9 2.03753 0.00722 0.00000 0.01265 0.01264 2.05017 R10 5.23449 0.00020 0.00000 -0.06175 -0.06174 5.17274 R11 4.05357 -0.00531 0.00000 -0.10549 -0.10569 3.94788 R12 4.85536 -0.00051 0.00000 -0.07550 -0.07548 4.77988 R13 4.67909 -0.00073 0.00000 -0.05163 -0.05166 4.62743 R14 5.36912 0.00174 0.00000 -0.01486 -0.01474 5.35438 R15 4.68011 -0.00074 0.00000 -0.05202 -0.05205 4.62806 R16 2.03758 0.00721 0.00000 0.01262 0.01260 2.05019 R17 2.03489 0.00676 0.00000 0.01062 0.01060 2.04549 R18 5.23466 0.00023 0.00000 -0.06253 -0.06252 5.17214 R19 4.05410 -0.00529 0.00000 -0.10655 -0.10675 3.94736 R20 4.67820 -0.00069 0.00000 -0.05137 -0.05140 4.62680 R21 4.85568 -0.00052 0.00000 -0.07657 -0.07655 4.77913 R22 4.85537 -0.00052 0.00000 -0.07644 -0.07642 4.77895 R23 4.85504 -0.00051 0.00000 -0.07536 -0.07534 4.77969 R24 5.36815 0.00175 0.00000 -0.01504 -0.01493 5.35323 R25 4.67917 -0.00069 0.00000 -0.05174 -0.05177 4.62741 R26 2.04029 0.00758 0.00000 0.01205 0.01205 2.05234 R27 2.61795 0.01101 0.00000 0.02100 0.02093 2.63888 R28 2.61853 0.01088 0.00000 0.02075 0.02068 2.63921 R29 2.03483 0.00677 0.00000 0.01063 0.01061 2.04545 R30 2.03759 0.00720 0.00000 0.01262 0.01260 2.05019 R31 2.03754 0.00722 0.00000 0.01265 0.01264 2.05017 R32 2.03477 0.00683 0.00000 0.01073 0.01071 2.04548 A1 2.06129 -0.00097 0.00000 -0.00549 -0.00563 2.05566 A2 2.06138 -0.00097 0.00000 -0.00543 -0.00557 2.05581 A3 2.11528 0.00233 0.00000 0.00090 0.00065 2.11593 A4 2.07962 -0.00031 0.00000 -0.00429 -0.00455 2.07507 A5 2.08202 0.00140 0.00000 -0.00339 -0.00359 2.07843 A6 2.00152 -0.00077 0.00000 -0.01178 -0.01203 1.98949 A7 2.08223 0.00139 0.00000 -0.00354 -0.00375 2.07849 A8 2.07975 -0.00030 0.00000 -0.00432 -0.00459 2.07516 A9 2.00161 -0.00077 0.00000 -0.01190 -0.01215 1.98945 A10 2.06148 -0.00098 0.00000 -0.00546 -0.00560 2.05588 A11 2.06140 -0.00098 0.00000 -0.00552 -0.00566 2.05574 A12 2.11504 0.00235 0.00000 0.00097 0.00072 2.11576 A13 2.07963 -0.00029 0.00000 -0.00428 -0.00455 2.07508 A14 2.08229 0.00139 0.00000 -0.00356 -0.00376 2.07853 A15 2.00166 -0.00078 0.00000 -0.01191 -0.01216 1.98950 A16 2.08209 0.00139 0.00000 -0.00341 -0.00361 2.07847 A17 2.07950 -0.00031 0.00000 -0.00425 -0.00451 2.07498 A18 2.00157 -0.00077 0.00000 -0.01179 -0.01203 1.98954 D1 2.90337 0.00044 0.00000 -0.01078 -0.01069 2.89268 D2 0.29515 0.00003 0.00000 0.03259 0.03248 0.32763 D3 -0.56282 0.00159 0.00000 -0.04668 -0.04650 -0.60932 D4 3.11215 0.00118 0.00000 -0.00331 -0.00333 3.10882 D5 -0.29492 -0.00003 0.00000 -0.03296 -0.03284 -0.32776 D6 -2.90405 -0.00045 0.00000 0.01113 0.01104 -2.89301 D7 -3.11190 -0.00118 0.00000 0.00296 0.00298 -3.10892 D8 0.56216 -0.00160 0.00000 0.04704 0.04687 0.60902 D9 -2.90413 -0.00045 0.00000 0.01113 0.01104 -2.89309 D10 -0.29500 -0.00003 0.00000 -0.03293 -0.03282 -0.32781 D11 0.56215 -0.00160 0.00000 0.04700 0.04682 0.60897 D12 -3.11191 -0.00118 0.00000 0.00294 0.00296 -3.10895 D13 0.29526 0.00002 0.00000 0.03256 0.03244 0.32770 D14 2.90348 0.00044 0.00000 -0.01079 -0.01070 2.89278 D15 3.11219 0.00117 0.00000 -0.00330 -0.00332 3.10886 D16 -0.56278 0.00158 0.00000 -0.04664 -0.04647 -0.60924 Item Value Threshold Converged? Maximum Force 0.011027 0.000450 NO RMS Force 0.004085 0.000300 NO Maximum Displacement 0.054151 0.001800 NO RMS Displacement 0.021354 0.001200 NO Predicted change in Energy=-2.130456D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434549 -0.000139 -0.301630 2 1 0 -1.795949 -0.000196 -1.325797 3 6 0 -1.016441 1.216887 0.241031 4 1 0 -0.876113 1.291419 1.311749 5 6 0 -1.016213 -1.216814 0.241195 6 1 0 -1.337586 -2.141405 -0.226657 7 1 0 -1.337981 2.141272 -0.227092 8 1 0 -0.875574 -1.291124 1.311870 9 6 0 1.434703 -0.000089 0.301605 10 1 0 1.796406 -0.000134 1.325656 11 6 0 1.016176 -1.216745 -0.241183 12 1 0 0.875182 -1.290884 -1.311800 13 6 0 1.016311 1.216886 -0.241018 14 1 0 1.337921 2.141362 0.226884 15 1 0 1.337679 -2.141399 0.226462 16 1 0 0.875605 1.291225 -1.311678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086060 0.000000 3 C 1.396584 2.131636 0.000000 4 H 2.140786 3.077502 1.082443 0.000000 5 C 1.396411 2.131575 2.433701 2.730741 0.000000 6 H 2.144771 2.450098 3.405876 3.789978 1.084912 7 H 2.144883 2.450056 1.084904 1.817582 3.405814 8 H 2.140673 3.077478 2.730688 2.582543 1.082425 9 C 2.931979 3.617395 2.737299 2.833417 2.736980 10 H 3.617615 4.464888 3.251102 2.968275 3.250722 11 C 2.736757 3.250297 3.207277 3.504745 2.088850 12 H 2.832194 2.966650 3.504060 4.076558 2.448398 13 C 2.737068 3.250668 2.089127 2.449063 3.207270 14 H 3.542872 4.101003 2.529402 2.607926 4.101158 15 H 3.542474 4.100473 4.101240 4.226459 2.529008 16 H 2.832777 2.967350 2.448728 3.154502 3.504376 6 7 8 9 10 6 H 0.000000 7 H 4.282677 0.000000 8 H 1.817552 3.789930 0.000000 9 C 3.542581 3.542982 2.832805 0.000000 10 H 4.100808 4.101345 2.967545 1.086052 0.000000 11 C 2.528914 4.101041 2.448718 1.396436 2.131639 12 H 2.607156 4.225444 3.154169 2.140629 3.077477 13 C 4.101116 2.529303 3.504398 1.396610 2.131703 14 H 5.070121 2.714138 4.225957 2.144938 2.450207 15 H 2.713366 5.070122 2.607597 2.144823 2.450240 16 H 4.225924 2.607464 4.076537 2.140739 3.077502 11 12 13 14 15 11 C 0.000000 12 H 1.082403 0.000000 13 C 2.433631 2.730458 0.000000 14 H 3.405801 3.789721 1.084906 0.000000 15 H 1.084915 1.817561 3.405861 4.282760 0.000000 16 H 2.730500 2.582109 1.082421 1.817592 3.789761 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 -1.438355 -0.000148 -0.282863 2 1 0 -1.813098 -0.000207 -1.302223 3 6 0 -1.013203 1.216880 0.254292 4 1 0 -0.858904 1.291413 1.323086 5 6 0 -1.012960 -1.216821 0.254454 6 1 0 -1.340409 -2.141413 -0.209161 7 1 0 -1.340833 2.141264 -0.209592 8 1 0 -0.858350 -1.291130 1.323200 9 6 0 1.438530 -0.000082 0.282853 10 1 0 1.813575 -0.000125 1.302094 11 6 0 1.012957 -1.216740 -0.254423 12 1 0 0.857995 -1.290881 -1.323108 13 6 0 1.013081 1.216890 -0.254261 14 1 0 1.340769 2.141368 0.209402 15 1 0 1.340544 -2.141393 0.208983 16 1 0 0.858406 1.291228 -1.322992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147694 3.8449153 2.3832010 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6022508788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19751055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555917762 A.U. after 11 cycles Convg = 0.6119D-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 -0.002115099 0.000123858 0.001536844 2 1 -0.000750904 -0.000005919 -0.003002013 3 6 0.004209530 -0.000090688 -0.003120788 4 1 0.000567055 0.000519817 0.003162025 5 6 0.004217993 -0.000034443 -0.003085164 6 1 -0.000830214 -0.002303739 -0.000512785 7 1 -0.000827192 0.002307951 -0.000515394 8 1 0.000557346 -0.000516946 0.003176226 9 6 0.002074272 0.000124699 -0.001549862 10 1 0.000753205 -0.000005693 0.003003485 11 6 -0.004208312 -0.000025517 0.003105712 12 1 -0.000546484 -0.000525050 -0.003189902 13 6 -0.004199659 -0.000100973 0.003140913 14 1 0.000825283 0.002306758 0.000514640 15 1 0.000828586 -0.002302423 0.000511755 16 1 -0.000555407 0.000528307 -0.003175690 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217993 RMS 0.002092218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003533212 RMS 0.001463597 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.01800 0.00184 0.01613 0.01723 0.01741 Eigenvalues --- 0.01870 0.02067 0.02101 0.02203 0.02407 Eigenvalues --- 0.02464 0.02502 0.02663 0.02751 0.02771 Eigenvalues --- 0.02811 0.09818 0.12748 0.13518 0.14173 Eigenvalues --- 0.14677 0.14810 0.15177 0.15309 0.15471 Eigenvalues --- 0.15630 0.15879 0.18699 0.32407 0.32651 Eigenvalues --- 0.33078 0.33359 0.33669 0.35085 0.35750 Eigenvalues --- 0.36424 0.36476 0.36485 0.43235 0.43382 Eigenvalues --- 0.45452 0.460011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R19 R11 R21 R22 R12 1 0.37814 -0.37686 0.23945 0.23942 -0.23834 R23 R10 R6 R18 R4 1 -0.23834 -0.16519 -0.16514 0.16478 0.16471 RFO step: Lambda0=9.074152619D-09 Lambda=-2.02935073D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.01506733 RMS(Int)= 0.00033079 Iteration 2 RMS(Cart)= 0.00023903 RMS(Int)= 0.00022979 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00022979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05236 0.00309 0.00000 0.00378 0.00378 2.05614 R2 2.63916 0.00276 0.00000 0.00592 0.00586 2.64502 R3 2.63883 0.00286 0.00000 0.00592 0.00586 2.64469 R4 5.17172 0.00031 0.00000 -0.04348 -0.04355 5.12817 R5 5.35207 0.00031 0.00000 -0.01876 -0.01854 5.33353 R6 5.17231 0.00029 0.00000 -0.04405 -0.04412 5.12818 R7 5.35317 0.00029 0.00000 -0.01904 -0.01883 5.33434 R8 2.04552 0.00353 0.00000 0.00595 0.00596 2.05148 R9 2.05017 0.00250 0.00000 0.00352 0.00352 2.05369 R10 5.17274 0.00028 0.00000 -0.04429 -0.04436 5.12839 R11 3.94788 -0.00230 0.00000 -0.10410 -0.10414 3.84374 R12 4.77988 -0.00010 0.00000 -0.06331 -0.06332 4.71656 R13 4.62743 -0.00071 0.00000 -0.07208 -0.07219 4.55523 R14 5.35438 0.00028 0.00000 -0.01970 -0.01949 5.33489 R15 4.62806 -0.00071 0.00000 -0.07245 -0.07256 4.55550 R16 2.05019 0.00250 0.00000 0.00351 0.00352 2.05371 R17 2.04549 0.00353 0.00000 0.00602 0.00602 2.05150 R18 5.17214 0.00030 0.00000 -0.04370 -0.04377 5.12837 R19 3.94736 -0.00231 0.00000 -0.10338 -0.10341 3.84395 R20 4.62680 -0.00069 0.00000 -0.07214 -0.07225 4.55455 R21 4.77913 -0.00011 0.00000 -0.06262 -0.06262 4.71651 R22 4.77895 -0.00010 0.00000 -0.06250 -0.06251 4.71645 R23 4.77969 -0.00010 0.00000 -0.06319 -0.06320 4.71649 R24 5.35323 0.00030 0.00000 -0.01939 -0.01918 5.33405 R25 4.62741 -0.00070 0.00000 -0.07249 -0.07261 4.55480 R26 2.05234 0.00310 0.00000 0.00379 0.00379 2.05613 R27 2.63888 0.00285 0.00000 0.00590 0.00583 2.64472 R28 2.63921 0.00274 0.00000 0.00589 0.00583 2.64504 R29 2.04545 0.00353 0.00000 0.00603 0.00603 2.05148 R30 2.05019 0.00249 0.00000 0.00351 0.00352 2.05371 R31 2.05017 0.00250 0.00000 0.00351 0.00352 2.05369 R32 2.04548 0.00353 0.00000 0.00597 0.00597 2.05145 A1 2.05566 -0.00001 0.00000 -0.00088 -0.00106 2.05460 A2 2.05581 -0.00002 0.00000 -0.00090 -0.00109 2.05472 A3 2.11593 0.00000 0.00000 -0.01102 -0.01141 2.10452 A4 2.07507 -0.00017 0.00000 -0.00776 -0.00826 2.06681 A5 2.07843 0.00044 0.00000 -0.00825 -0.00862 2.06981 A6 1.98949 -0.00044 0.00000 -0.01142 -0.01187 1.97763 A7 2.07849 0.00044 0.00000 -0.00813 -0.00849 2.06999 A8 2.07516 -0.00018 0.00000 -0.00770 -0.00819 2.06697 A9 1.98945 -0.00043 0.00000 -0.01136 -0.01180 1.97766 A10 2.05588 -0.00003 0.00000 -0.00094 -0.00112 2.05476 A11 2.05574 -0.00001 0.00000 -0.00091 -0.00110 2.05464 A12 2.11576 0.00001 0.00000 -0.01095 -0.01134 2.10442 A13 2.07508 -0.00017 0.00000 -0.00767 -0.00816 2.06692 A14 2.07853 0.00044 0.00000 -0.00815 -0.00851 2.07002 A15 1.98950 -0.00043 0.00000 -0.01138 -0.01181 1.97768 A16 2.07847 0.00044 0.00000 -0.00827 -0.00864 2.06984 A17 2.07498 -0.00017 0.00000 -0.00773 -0.00823 2.06676 A18 1.98954 -0.00044 0.00000 -0.01144 -0.01188 1.97765 D1 2.89268 -0.00009 0.00000 -0.02017 -0.02003 2.87265 D2 0.32763 0.00036 0.00000 0.03476 0.03459 0.36222 D3 -0.60932 -0.00018 0.00000 -0.06009 -0.05982 -0.66914 D4 3.10882 0.00028 0.00000 -0.00516 -0.00520 3.10362 D5 -0.32776 -0.00037 0.00000 -0.03451 -0.03434 -0.36211 D6 -2.89301 0.00008 0.00000 0.01998 0.01984 -2.87316 D7 -3.10892 -0.00029 0.00000 0.00541 0.00545 -3.10347 D8 0.60902 0.00016 0.00000 0.05990 0.05963 0.66865 D9 -2.89309 0.00008 0.00000 0.02001 0.01987 -2.87321 D10 -0.32781 -0.00037 0.00000 -0.03451 -0.03434 -0.36215 D11 0.60897 0.00016 0.00000 0.05993 0.05965 0.66862 D12 -3.10895 -0.00029 0.00000 0.00541 0.00544 -3.10350 D13 0.32770 0.00036 0.00000 0.03475 0.03457 0.36228 D14 2.89278 -0.00009 0.00000 -0.02021 -0.02007 2.87271 D15 3.10886 0.00027 0.00000 -0.00517 -0.00521 3.10366 D16 -0.60924 -0.00018 0.00000 -0.06012 -0.05985 -0.66909 Item Value Threshold Converged? Maximum Force 0.003533 0.000450 NO RMS Force 0.001464 0.000300 NO Maximum Displacement 0.048977 0.001800 NO RMS Displacement 0.015089 0.001200 NO Predicted change in Energy=-8.120644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434718 -0.000067 -0.301989 2 1 0 -1.800478 -0.000011 -1.326731 3 6 0 -0.990524 1.215629 0.230821 4 1 0 -0.864950 1.293230 1.306333 5 6 0 -0.990546 -1.215596 0.230770 6 1 0 -1.327780 -2.140018 -0.230528 7 1 0 -1.327994 2.139927 -0.230533 8 1 0 -0.864478 -1.293202 1.306238 9 6 0 1.434758 -0.000016 0.301966 10 1 0 1.800636 0.000055 1.326660 11 6 0 0.990525 -1.215538 -0.230790 12 1 0 0.864314 -1.293040 -1.306235 13 6 0 0.990413 1.215641 -0.230843 14 1 0 1.327889 2.139996 0.230392 15 1 0 1.327828 -2.139990 0.230399 16 1 0 0.864681 1.293120 -1.306333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088060 0.000000 3 C 1.399683 2.135363 0.000000 4 H 2.141017 3.079076 1.085595 0.000000 5 C 1.399511 2.135286 2.431225 2.732548 0.000000 6 H 2.143812 2.450456 3.403961 3.789900 1.086774 7 H 2.143846 2.450352 1.086766 1.814734 3.403852 8 H 2.140973 3.079118 2.732516 2.586433 1.085609 9 C 2.932346 3.622072 2.713825 2.823101 2.713818 10 H 3.622156 4.473087 3.235592 2.962780 3.235657 11 C 2.713713 3.235474 3.169891 3.478427 2.034129 12 H 2.822381 2.962003 3.477986 4.062593 2.410164 13 C 2.713718 3.235406 2.034021 2.410664 3.169889 14 H 3.534869 4.097675 2.495895 2.585190 4.078620 15 H 3.534737 4.097617 4.078594 4.213420 2.495870 16 H 2.822813 2.962377 2.410525 3.133312 3.478248 6 7 8 9 10 6 H 0.000000 7 H 4.279945 0.000000 8 H 1.814772 3.789840 0.000000 9 C 3.534795 3.534927 2.822655 0.000000 10 H 4.097771 4.097832 2.962391 1.088055 0.000000 11 C 2.495837 4.078563 2.410295 1.399523 2.135321 12 H 2.584529 4.212911 3.132689 2.140941 3.079112 13 C 4.078536 2.495860 3.478151 1.399696 2.135399 14 H 5.058018 2.695583 4.213167 2.143874 2.450438 15 H 2.695312 5.058017 2.584703 2.143838 2.450536 16 H 4.213155 2.585005 4.062583 2.140984 3.079071 11 12 13 14 15 11 C 0.000000 12 H 1.085596 0.000000 13 C 2.431178 2.732370 0.000000 14 H 3.403838 3.789705 1.086766 0.000000 15 H 1.086775 1.814777 3.403946 4.279986 0.000000 16 H 2.732397 2.586160 1.085582 1.814740 3.789762 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 -1.441280 -0.000065 -0.268812 2 1 0 -1.830571 -0.000004 -1.284847 3 6 0 -0.984909 1.215628 0.253615 4 1 0 -0.834569 1.293228 1.325945 5 6 0 -0.984952 -1.215597 0.253564 6 1 0 -1.332740 -2.140015 -0.199837 7 1 0 -1.332920 2.139929 -0.199835 8 1 0 -0.834120 -1.293204 1.325839 9 6 0 1.441359 -0.000036 0.268818 10 1 0 1.830766 0.000032 1.284804 11 6 0 0.984950 -1.215554 -0.253553 12 1 0 0.833975 -1.293054 -1.325802 13 6 0 0.984856 1.215625 -0.253603 14 1 0 1.332885 2.139977 0.199728 15 1 0 1.332791 -2.140008 0.199736 16 1 0 0.834360 1.293106 -1.325907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5321661 3.9317232 2.4147003 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5445409443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19751055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556613351 A.U. after 11 cycles Convg = 0.6029D-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 -0.000283029 0.000062791 -0.000559918 2 1 -0.000468091 -0.000004752 -0.001702665 3 6 0.002538263 0.001338191 -0.000044083 4 1 0.000202873 0.000357498 0.001456952 5 6 0.002506881 -0.001409700 0.000027369 6 1 -0.000174209 -0.001661383 -0.000363473 7 1 -0.000172323 0.001670779 -0.000363775 8 1 0.000177151 -0.000353360 0.001446534 9 6 0.000261554 0.000063296 0.000552992 10 1 0.000469349 -0.000004605 0.001704136 11 6 -0.002501163 -0.001405708 -0.000016264 12 1 -0.000172265 -0.000358505 -0.001454562 13 6 -0.002532749 0.001333128 0.000054999 14 1 0.000171590 0.001670739 0.000363553 15 1 0.000173628 -0.001661253 0.000363113 16 1 -0.000197459 0.000362845 -0.001464908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002538263 RMS 0.001125790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003406214 RMS 0.001151196 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.01760 0.00249 0.01609 0.01727 0.01741 Eigenvalues --- 0.01883 0.02070 0.02102 0.02217 0.02433 Eigenvalues --- 0.02503 0.02586 0.02807 0.02863 0.02906 Eigenvalues --- 0.02931 0.09445 0.12799 0.13356 0.14047 Eigenvalues --- 0.14457 0.14567 0.15054 0.15291 0.15353 Eigenvalues --- 0.15592 0.15808 0.18630 0.32220 0.32489 Eigenvalues --- 0.32942 0.33236 0.33608 0.34984 0.35714 Eigenvalues --- 0.36408 0.36473 0.36485 0.42974 0.43407 Eigenvalues --- 0.45496 0.459141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R19 R23 R12 R21 1 0.37861 -0.37785 0.24167 0.24167 -0.24120 R22 R10 R6 R18 R4 1 -0.24118 0.16692 0.16687 -0.16538 -0.16532 RFO step: Lambda0=1.612784236D-08 Lambda=-9.24248410D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.02013293 RMS(Int)= 0.00019061 Iteration 2 RMS(Cart)= 0.00013375 RMS(Int)= 0.00009369 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05614 0.00177 0.00000 0.00330 0.00330 2.05944 R2 2.64502 0.00335 0.00000 0.01118 0.01114 2.65615 R3 2.64469 0.00341 0.00000 0.01140 0.01136 2.65605 R4 5.12817 -0.00019 0.00000 -0.07034 -0.07033 5.05784 R5 5.33353 0.00051 0.00000 -0.02051 -0.02045 5.31308 R6 5.12818 -0.00021 0.00000 -0.06982 -0.06980 5.05838 R7 5.33434 0.00050 0.00000 -0.02070 -0.02064 5.31370 R8 2.05148 0.00138 0.00000 0.00270 0.00269 2.05417 R9 2.05369 0.00194 0.00000 0.00475 0.00476 2.05845 R10 5.12839 -0.00021 0.00000 -0.07002 -0.07001 5.05838 R11 3.84374 -0.00163 0.00000 -0.10042 -0.10048 3.74326 R12 4.71656 -0.00051 0.00000 -0.08681 -0.08682 4.62974 R13 4.55523 -0.00008 0.00000 -0.04200 -0.04202 4.51321 R14 5.33489 0.00050 0.00000 -0.02126 -0.02120 5.31369 R15 4.55550 -0.00008 0.00000 -0.04229 -0.04231 4.51319 R16 2.05371 0.00193 0.00000 0.00473 0.00474 2.05844 R17 2.05150 0.00135 0.00000 0.00262 0.00261 2.05412 R18 5.12837 -0.00020 0.00000 -0.07055 -0.07054 5.05784 R19 3.84395 -0.00162 0.00000 -0.10109 -0.10114 3.74280 R20 4.55455 -0.00005 0.00000 -0.04129 -0.04132 4.51323 R21 4.71651 -0.00051 0.00000 -0.08731 -0.08732 4.62919 R22 4.71645 -0.00051 0.00000 -0.08723 -0.08725 4.62920 R23 4.71649 -0.00051 0.00000 -0.08673 -0.08674 4.62975 R24 5.33405 0.00050 0.00000 -0.02104 -0.02098 5.31306 R25 4.55480 -0.00005 0.00000 -0.04156 -0.04158 4.51321 R26 2.05613 0.00177 0.00000 0.00331 0.00331 2.05943 R27 2.64472 0.00340 0.00000 0.01139 0.01135 2.65606 R28 2.64504 0.00334 0.00000 0.01116 0.01112 2.65616 R29 2.05148 0.00136 0.00000 0.00264 0.00263 2.05411 R30 2.05371 0.00193 0.00000 0.00473 0.00473 2.05844 R31 2.05369 0.00194 0.00000 0.00475 0.00475 2.05844 R32 2.05145 0.00139 0.00000 0.00272 0.00271 2.05416 A1 2.05460 -0.00026 0.00000 -0.00217 -0.00229 2.05231 A2 2.05472 -0.00027 0.00000 -0.00226 -0.00238 2.05234 A3 2.10452 0.00074 0.00000 -0.00588 -0.00603 2.09849 A4 2.06681 0.00002 0.00000 -0.00406 -0.00424 2.06258 A5 2.06981 0.00051 0.00000 -0.00436 -0.00451 2.06530 A6 1.97763 -0.00034 0.00000 -0.01079 -0.01097 1.96666 A7 2.06999 0.00051 0.00000 -0.00455 -0.00471 2.06528 A8 2.06697 0.00002 0.00000 -0.00424 -0.00442 2.06255 A9 1.97766 -0.00034 0.00000 -0.01086 -0.01105 1.96660 A10 2.05476 -0.00027 0.00000 -0.00229 -0.00241 2.05235 A11 2.05464 -0.00026 0.00000 -0.00220 -0.00232 2.05232 A12 2.10442 0.00075 0.00000 -0.00580 -0.00595 2.09847 A13 2.06692 0.00003 0.00000 -0.00420 -0.00438 2.06253 A14 2.07002 0.00051 0.00000 -0.00457 -0.00473 2.06529 A15 1.97768 -0.00034 0.00000 -0.01088 -0.01107 1.96661 A16 2.06984 0.00051 0.00000 -0.00437 -0.00453 2.06531 A17 2.06676 0.00003 0.00000 -0.00402 -0.00420 2.06256 A18 1.97765 -0.00034 0.00000 -0.01081 -0.01099 1.96666 D1 2.87265 0.00014 0.00000 -0.01156 -0.01151 2.86114 D2 0.36222 -0.00006 0.00000 0.02420 0.02413 0.38635 D3 -0.66914 0.00067 0.00000 -0.04042 -0.04030 -0.70944 D4 3.10362 0.00046 0.00000 -0.00467 -0.00467 3.09895 D5 -0.36211 0.00006 0.00000 -0.02452 -0.02444 -0.38655 D6 -2.87316 -0.00015 0.00000 0.01204 0.01199 -2.86118 D7 -3.10347 -0.00046 0.00000 0.00432 0.00433 -3.09914 D8 0.66865 -0.00067 0.00000 0.04088 0.04076 0.70942 D9 -2.87321 -0.00015 0.00000 0.01206 0.01201 -2.86120 D10 -0.36215 0.00006 0.00000 -0.02450 -0.02442 -0.38657 D11 0.66862 -0.00067 0.00000 0.04089 0.04077 0.70939 D12 -3.10350 -0.00046 0.00000 0.00433 0.00434 -3.09916 D13 0.36228 -0.00006 0.00000 0.02416 0.02409 0.38637 D14 2.87271 0.00014 0.00000 -0.01159 -0.01154 2.86117 D15 3.10366 0.00046 0.00000 -0.00468 -0.00469 3.09897 D16 -0.66909 0.00067 0.00000 -0.04044 -0.04032 -0.70942 Item Value Threshold Converged? Maximum Force 0.003406 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.052739 0.001800 NO RMS Displacement 0.020146 0.001200 NO Predicted change in Energy=-4.523032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419486 -0.000112 -0.298547 2 1 0 -1.775649 -0.000248 -1.328511 3 6 0 -0.962870 1.218697 0.232163 4 1 0 -0.858119 1.301658 1.310937 5 6 0 -0.962638 -1.218658 0.232422 6 1 0 -1.305427 -2.144234 -0.228379 7 1 0 -1.305693 2.144105 -0.228954 8 1 0 -0.857859 -1.301315 1.311190 9 6 0 1.419432 -0.000060 0.298521 10 1 0 1.775566 -0.000182 1.328494 11 6 0 0.962634 -1.218621 -0.232473 12 1 0 0.857872 -1.301248 -1.311243 13 6 0 0.962777 1.218727 -0.232218 14 1 0 1.305557 2.144161 0.228878 15 1 0 1.305447 -2.144194 0.228312 16 1 0 0.858036 1.301646 -1.310995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089807 0.000000 3 C 1.405576 2.140594 0.000000 4 H 2.144802 3.082776 1.087019 0.000000 5 C 1.405523 2.140566 2.437355 2.743376 0.000000 6 H 2.148300 2.455213 3.411561 3.800493 1.089280 7 H 2.148361 2.455226 1.089283 1.811438 3.411559 8 H 2.144716 3.082716 2.743317 2.602973 1.086991 9 C 2.901024 3.585495 2.676777 2.811884 2.676492 10 H 3.585473 4.435178 3.191652 2.937922 3.191210 11 C 2.676495 3.191226 3.140696 3.471175 1.980606 12 H 2.811560 2.937403 3.470926 4.073766 2.388301 13 C 2.676779 3.191667 1.980850 2.388277 3.140695 14 H 3.507412 4.064208 2.449950 2.561670 4.056264 15 H 3.507126 4.063663 4.056392 4.210343 2.449662 16 H 2.811891 2.937947 2.388287 3.133643 3.471156 6 7 8 9 10 6 H 0.000000 7 H 4.288339 0.000000 8 H 1.811381 3.800463 0.000000 9 C 3.507130 3.507418 2.811551 0.000000 10 H 4.063660 4.064206 2.937376 1.089806 0.000000 11 C 2.449669 4.056260 2.388290 1.405528 2.140577 12 H 2.561851 4.209848 3.133830 2.144709 3.082717 13 C 4.056386 2.449958 3.470942 1.405582 2.140605 14 H 5.041493 2.651083 4.209878 2.148372 2.455253 15 H 2.650515 5.041494 2.561828 2.148310 2.455240 16 H 4.210310 2.561693 4.073765 2.144795 3.082778 11 12 13 14 15 11 C 0.000000 12 H 1.086990 0.000000 13 C 2.437348 2.743278 0.000000 14 H 3.411560 3.800426 1.089282 0.000000 15 H 1.089280 1.811384 3.411562 4.288355 0.000000 16 H 2.743336 2.602894 1.087017 1.811441 3.800455 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 -1.425896 -0.000099 -0.266090 2 1 0 -1.805444 -0.000232 -1.287669 3 6 0 -0.957291 1.218705 0.254074 4 1 0 -0.827976 1.301664 1.330180 5 6 0 -0.957075 -1.218650 0.254326 6 1 0 -1.310286 -2.144222 -0.198542 7 1 0 -1.310528 2.144117 -0.199109 8 1 0 -0.827734 -1.301309 1.330425 9 6 0 1.425894 -0.000072 0.266111 10 1 0 1.805413 -0.000198 1.287699 11 6 0 0.957100 -1.218629 -0.254333 12 1 0 0.827775 -1.301254 -1.330435 13 6 0 0.957271 1.218719 -0.254081 14 1 0 1.310480 2.144150 0.199083 15 1 0 1.310320 -2.144206 0.198518 16 1 0 0.827967 1.301640 -1.330190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5094992 4.0603682 2.4569097 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5424609848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19751046. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556919135 A.U. after 11 cycles Convg = 0.2088D-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 -0.001581021 0.000064498 0.000111948 2 1 -0.000206768 -0.000000764 -0.000459419 3 6 0.000438588 0.000169224 -0.001839073 4 1 0.000549217 0.000003737 0.000908361 5 6 0.000458932 -0.000228593 -0.001855033 6 1 -0.000314419 -0.000253629 0.000041059 7 1 -0.000309544 0.000250788 0.000042444 8 1 0.000559725 -0.000005306 0.000928031 9 6 0.001578401 0.000064627 -0.000117673 10 1 0.000207184 -0.000000739 0.000459637 11 6 -0.000457722 -0.000224163 0.001858482 12 1 -0.000560068 -0.000006360 -0.000928866 13 6 -0.000437337 0.000164705 0.001842471 14 1 0.000309766 0.000250837 -0.000042284 15 1 0.000314576 -0.000253637 -0.000040904 16 1 -0.000549510 0.000004777 -0.000909181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001858482 RMS 0.000727799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001388749 RMS 0.000461303 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.01732 0.00203 0.01606 0.01733 0.01743 Eigenvalues --- 0.01928 0.02071 0.02104 0.02224 0.02503 Eigenvalues --- 0.02534 0.02645 0.02916 0.02943 0.02994 Eigenvalues --- 0.03017 0.09332 0.12879 0.13244 0.13956 Eigenvalues --- 0.14367 0.14441 0.15037 0.15268 0.15292 Eigenvalues --- 0.15573 0.15791 0.18638 0.32120 0.32311 Eigenvalues --- 0.32673 0.32913 0.33552 0.34872 0.35652 Eigenvalues --- 0.36328 0.36473 0.36485 0.43013 0.43415 Eigenvalues --- 0.45454 0.458491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R19 R11 R21 R22 R23 1 0.37897 -0.37787 0.24405 0.24403 -0.24307 R12 R10 R6 R18 R4 1 -0.24306 -0.16710 -0.16706 0.16659 0.16654 RFO step: Lambda0=8.611988629D-09 Lambda=-3.39131328D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01943423 RMS(Int)= 0.00032807 Iteration 2 RMS(Cart)= 0.00026124 RMS(Int)= 0.00014947 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05944 0.00050 0.00000 0.00140 0.00140 2.06084 R2 2.65615 0.00028 0.00000 0.00601 0.00597 2.66212 R3 2.65605 0.00034 0.00000 0.00607 0.00604 2.66209 R4 5.05784 0.00077 0.00000 -0.01803 -0.01815 5.03969 R5 5.31308 -0.00015 0.00000 -0.03070 -0.03048 5.28260 R6 5.05838 0.00075 0.00000 -0.01907 -0.01918 5.03919 R7 5.31370 -0.00017 0.00000 -0.03146 -0.03124 5.28247 R8 2.05417 0.00136 0.00000 0.00576 0.00578 2.05995 R9 2.05845 0.00014 0.00000 0.00085 0.00087 2.05932 R10 5.05838 0.00075 0.00000 -0.01916 -0.01927 5.03910 R11 3.74326 -0.00039 0.00000 -0.08698 -0.08681 3.65646 R12 4.62974 0.00025 0.00000 -0.04516 -0.04520 4.58453 R13 4.51321 -0.00063 0.00000 -0.09512 -0.09528 4.41793 R14 5.31369 -0.00017 0.00000 -0.03173 -0.03151 5.28218 R15 4.51319 -0.00063 0.00000 -0.09527 -0.09542 4.41777 R16 2.05844 0.00014 0.00000 0.00085 0.00088 2.05932 R17 2.05412 0.00139 0.00000 0.00588 0.00590 2.06002 R18 5.05784 0.00077 0.00000 -0.01811 -0.01823 5.03960 R19 3.74280 -0.00041 0.00000 -0.08614 -0.08597 3.65684 R20 4.51323 -0.00064 0.00000 -0.09578 -0.09594 4.41730 R21 4.62919 0.00025 0.00000 -0.04406 -0.04410 4.58509 R22 4.62920 0.00025 0.00000 -0.04403 -0.04407 4.58513 R23 4.62975 0.00025 0.00000 -0.04513 -0.04518 4.58457 R24 5.31306 -0.00015 0.00000 -0.03095 -0.03073 5.28233 R25 4.51321 -0.00064 0.00000 -0.09592 -0.09607 4.41714 R26 2.05943 0.00050 0.00000 0.00141 0.00141 2.06084 R27 2.65606 0.00033 0.00000 0.00605 0.00601 2.66208 R28 2.65616 0.00028 0.00000 0.00599 0.00595 2.66211 R29 2.05411 0.00139 0.00000 0.00589 0.00592 2.06003 R30 2.05844 0.00014 0.00000 0.00085 0.00088 2.05932 R31 2.05844 0.00014 0.00000 0.00085 0.00087 2.05932 R32 2.05416 0.00137 0.00000 0.00578 0.00580 2.05996 A1 2.05231 0.00018 0.00000 0.00011 0.00003 2.05234 A2 2.05234 0.00018 0.00000 0.00010 0.00003 2.05237 A3 2.09849 -0.00041 0.00000 -0.01188 -0.01218 2.08631 A4 2.06258 -0.00018 0.00000 -0.00799 -0.00830 2.05428 A5 2.06530 0.00010 0.00000 -0.00528 -0.00546 2.05984 A6 1.96666 -0.00005 0.00000 -0.00958 -0.00978 1.95688 A7 2.06528 0.00010 0.00000 -0.00517 -0.00535 2.05993 A8 2.06255 -0.00018 0.00000 -0.00790 -0.00820 2.05435 A9 1.96660 -0.00005 0.00000 -0.00948 -0.00967 1.95693 A10 2.05235 0.00018 0.00000 0.00007 0.00000 2.05235 A11 2.05232 0.00018 0.00000 0.00008 0.00001 2.05233 A12 2.09847 -0.00041 0.00000 -0.01183 -0.01213 2.08634 A13 2.06253 -0.00018 0.00000 -0.00788 -0.00818 2.05435 A14 2.06529 0.00010 0.00000 -0.00519 -0.00537 2.05992 A15 1.96661 -0.00005 0.00000 -0.00950 -0.00969 1.95692 A16 2.06531 0.00010 0.00000 -0.00530 -0.00548 2.05983 A17 2.06256 -0.00018 0.00000 -0.00797 -0.00827 2.05429 A18 1.96666 -0.00005 0.00000 -0.00960 -0.00980 1.95687 D1 2.86114 -0.00012 0.00000 -0.01697 -0.01689 2.84425 D2 0.38635 0.00010 0.00000 0.02205 0.02196 0.40831 D3 -0.70944 -0.00020 0.00000 -0.04648 -0.04629 -0.75573 D4 3.09895 0.00003 0.00000 -0.00746 -0.00743 3.09152 D5 -0.38655 -0.00011 0.00000 -0.02175 -0.02166 -0.40821 D6 -2.86118 0.00011 0.00000 0.01676 0.01669 -2.84449 D7 -3.09914 -0.00003 0.00000 0.00776 0.00773 -3.09141 D8 0.70942 0.00019 0.00000 0.04627 0.04608 0.75550 D9 -2.86120 0.00011 0.00000 0.01680 0.01673 -2.84447 D10 -0.38657 -0.00011 0.00000 -0.02173 -0.02165 -0.40822 D11 0.70939 0.00019 0.00000 0.04633 0.04614 0.75553 D12 -3.09916 -0.00003 0.00000 0.00779 0.00776 -3.09140 D13 0.38637 0.00010 0.00000 0.02203 0.02194 0.40832 D14 2.86117 -0.00012 0.00000 -0.01701 -0.01694 2.84423 D15 3.09897 0.00003 0.00000 -0.00750 -0.00746 3.09151 D16 -0.70942 -0.00020 0.00000 -0.04654 -0.04635 -0.75576 Item Value Threshold Converged? Maximum Force 0.001389 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.045734 0.001800 NO RMS Displacement 0.019443 0.001200 NO Predicted change in Energy=-1.815096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427650 0.000056 -0.304076 2 1 0 -1.799851 0.000229 -1.329145 3 6 0 -0.943429 1.217101 0.214443 4 1 0 -0.838751 1.301114 1.296226 5 6 0 -0.943567 -1.217169 0.214103 6 1 0 -1.298984 -2.143217 -0.237182 7 1 0 -1.298883 2.143258 -0.236590 8 1 0 -0.838663 -1.301486 1.295877 9 6 0 1.427552 0.000109 0.304028 10 1 0 1.799668 0.000299 1.329129 11 6 0 0.943561 -1.217140 -0.214167 12 1 0 0.838756 -1.301493 -1.295954 13 6 0 0.943337 1.217141 -0.214513 14 1 0 1.298735 2.143296 0.236565 15 1 0 1.298991 -2.143158 0.237165 16 1 0 0.838755 1.301180 -1.296311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090550 0.000000 3 C 1.408735 2.144039 0.000000 4 H 2.144883 3.083600 1.090078 0.000000 5 C 1.408717 2.144038 2.434271 2.742941 0.000000 6 H 2.148172 2.457155 3.409123 3.798232 1.089744 7 H 2.148128 2.457075 1.089746 1.808440 3.409083 8 H 2.144940 3.083681 2.742946 2.602599 1.090114 9 C 2.919241 3.617096 2.666579 2.795210 2.666844 10 H 3.617034 4.474702 3.201204 2.941845 3.201694 11 C 2.666888 3.201793 3.109657 3.435043 1.935115 12 H 2.795433 2.942419 3.435229 4.038191 2.337533 13 C 2.666627 3.201306 1.934913 2.337781 3.109660 14 H 3.509836 4.079880 2.426030 2.530019 4.039944 15 H 3.510110 4.080472 4.039839 4.189815 2.426325 16 H 2.795361 2.942072 2.337867 3.087923 3.435128 6 7 8 9 10 6 H 0.000000 7 H 4.286475 0.000000 8 H 1.808501 3.798226 0.000000 9 C 3.510092 3.509815 2.795289 0.000000 10 H 4.080396 4.079800 2.942199 1.090551 0.000000 11 C 2.426347 4.039967 2.337449 1.408711 2.144023 12 H 2.529710 4.190234 3.087284 2.144945 3.083678 13 C 4.039867 2.426052 3.435154 1.408728 2.144024 14 H 5.034558 2.640358 4.190123 2.148115 2.457044 15 H 2.640924 5.034556 2.529594 2.148160 2.457126 16 H 4.189934 2.530137 4.038197 2.144889 3.083598 11 12 13 14 15 11 C 0.000000 12 H 1.090121 0.000000 13 C 2.434281 2.742985 0.000000 14 H 3.409082 3.798258 1.089744 0.000000 15 H 1.089743 1.808499 3.409122 4.286454 0.000000 16 H 2.742983 2.602673 1.090085 1.808438 3.798266 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 -1.438893 -0.000131 0.245211 2 1 0 -1.852843 -0.000331 1.254144 3 6 0 -0.933728 -1.217145 -0.253003 4 1 0 -0.784743 -1.301148 -1.329580 5 6 0 -0.934030 1.217125 -0.252667 6 1 0 -1.307723 2.143149 0.183654 7 1 0 -1.307333 -2.143326 0.183064 8 1 0 -0.784830 1.301451 -1.329226 9 6 0 1.438856 -0.000007 -0.245221 10 1 0 1.852723 -0.000170 -1.254189 11 6 0 0.933935 1.217210 0.252678 12 1 0 0.784823 1.301553 1.329253 13 6 0 0.933847 -1.217070 0.253013 14 1 0 1.307512 -2.143202 -0.183102 15 1 0 1.307528 2.143252 -0.183689 16 1 0 0.784967 -1.301119 1.329608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5377010 4.1158531 2.4734639 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2638627825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19751055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556730868 A.U. after 13 cycles Convg = 0.7960D-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 0.001789590 -0.000032867 -0.001533230 2 1 -0.000034597 -0.000001549 -0.000040346 3 6 -0.000371355 0.001055192 0.004037511 4 1 -0.001200520 -0.000006530 -0.000607463 5 6 -0.000399590 -0.001025688 0.004108775 6 1 0.000111566 -0.000311529 -0.000262154 7 1 0.000103522 0.000313880 -0.000258286 8 1 -0.001233437 0.000009302 -0.000630463 9 6 -0.001780737 -0.000033060 0.001535241 10 1 0.000034884 -0.000001579 0.000040212 11 6 0.000399461 -0.001027289 -0.004114304 12 1 0.001228884 0.000011081 0.000634608 13 6 0.000370495 0.001056565 -0.004042919 14 1 -0.000103023 0.000314852 0.000258622 15 1 -0.000111045 -0.000312411 0.000262491 16 1 0.001195902 -0.000008373 0.000611704 ------------------------------------------------------------------- Cartesian Forces: Max 0.004114304 RMS 0.001374116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001788872 RMS 0.000823960 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.01693 -0.00115 0.01602 0.01734 0.01742 Eigenvalues --- 0.01984 0.02074 0.02103 0.02234 0.02572 Eigenvalues --- 0.02582 0.02716 0.03039 0.03062 0.03117 Eigenvalues --- 0.03745 0.08908 0.12827 0.13049 0.13836 Eigenvalues --- 0.14149 0.14183 0.14909 0.15164 0.15194 Eigenvalues --- 0.15565 0.15687 0.18550 0.31940 0.32230 Eigenvalues --- 0.32714 0.33019 0.33526 0.34821 0.35640 Eigenvalues --- 0.36469 0.36485 0.36515 0.42958 0.43373 Eigenvalues --- 0.45484 0.457501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R19 R23 R12 R21 1 0.38017 -0.37848 0.24602 0.24601 -0.24476 R22 R10 R6 R18 R4 1 -0.24475 0.16878 0.16874 -0.16653 -0.16648 RFO step: Lambda0=1.859938348D-08 Lambda=-1.15344221D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.02203651 RMS(Int)= 0.00025195 Iteration 2 RMS(Cart)= 0.00017462 RMS(Int)= 0.00010219 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06084 0.00004 0.00000 -0.00004 -0.00004 2.06080 R2 2.66212 0.00158 0.00000 0.00782 0.00784 2.66997 R3 2.66209 0.00156 0.00000 0.00801 0.00803 2.67012 R4 5.03969 -0.00102 0.00000 -0.08134 -0.08136 4.95833 R5 5.28260 0.00053 0.00000 -0.01845 -0.01847 5.26413 R6 5.03919 -0.00101 0.00000 -0.08079 -0.08080 4.95839 R7 5.28247 0.00055 0.00000 -0.01881 -0.01883 5.26364 R8 2.05995 -0.00174 0.00000 -0.00301 -0.00299 2.05696 R9 2.05932 0.00062 0.00000 0.00175 0.00177 2.06110 R10 5.03910 -0.00101 0.00000 -0.08082 -0.08084 4.95827 R11 3.65646 0.00003 0.00000 -0.09693 -0.09679 3.55967 R12 4.58453 -0.00045 0.00000 -0.08968 -0.08972 4.49482 R13 4.41793 0.00151 0.00000 -0.02122 -0.02123 4.39669 R14 5.28218 0.00055 0.00000 -0.01891 -0.01893 5.26325 R15 4.41777 0.00151 0.00000 -0.02126 -0.02127 4.39649 R16 2.05932 0.00062 0.00000 0.00178 0.00180 2.06111 R17 2.06002 -0.00179 0.00000 -0.00308 -0.00306 2.05696 R18 5.03960 -0.00102 0.00000 -0.08139 -0.08140 4.95820 R19 3.65684 0.00005 0.00000 -0.09779 -0.09764 3.55920 R20 4.41730 0.00155 0.00000 -0.02066 -0.02068 4.39662 R21 4.58509 -0.00045 0.00000 -0.09045 -0.09049 4.49460 R22 4.58513 -0.00045 0.00000 -0.09045 -0.09048 4.49465 R23 4.58457 -0.00045 0.00000 -0.08967 -0.08971 4.49487 R24 5.28233 0.00054 0.00000 -0.01855 -0.01857 5.26376 R25 4.41714 0.00155 0.00000 -0.02069 -0.02071 4.39643 R26 2.06084 0.00004 0.00000 -0.00004 -0.00004 2.06081 R27 2.66208 0.00156 0.00000 0.00800 0.00802 2.67010 R28 2.66211 0.00159 0.00000 0.00782 0.00784 2.66995 R29 2.06003 -0.00179 0.00000 -0.00307 -0.00305 2.05698 R30 2.05932 0.00062 0.00000 0.00178 0.00180 2.06111 R31 2.05932 0.00062 0.00000 0.00175 0.00177 2.06109 R32 2.05996 -0.00175 0.00000 -0.00300 -0.00299 2.05698 A1 2.05234 -0.00018 0.00000 -0.00050 -0.00060 2.05174 A2 2.05237 -0.00018 0.00000 -0.00056 -0.00066 2.05171 A3 2.08631 0.00068 0.00000 -0.00827 -0.00833 2.07798 A4 2.05428 0.00017 0.00000 -0.00573 -0.00592 2.04836 A5 2.05984 -0.00006 0.00000 -0.00816 -0.00836 2.05148 A6 1.95688 0.00014 0.00000 -0.00865 -0.00889 1.94799 A7 2.05993 -0.00006 0.00000 -0.00837 -0.00858 2.05135 A8 2.05435 0.00017 0.00000 -0.00591 -0.00610 2.04824 A9 1.95693 0.00013 0.00000 -0.00877 -0.00901 1.94792 A10 2.05235 -0.00018 0.00000 -0.00058 -0.00067 2.05168 A11 2.05233 -0.00018 0.00000 -0.00052 -0.00062 2.05171 A12 2.08634 0.00068 0.00000 -0.00824 -0.00830 2.07804 A13 2.05435 0.00017 0.00000 -0.00588 -0.00608 2.04827 A14 2.05992 -0.00006 0.00000 -0.00838 -0.00859 2.05133 A15 1.95692 0.00013 0.00000 -0.00878 -0.00902 1.94790 A16 2.05983 -0.00006 0.00000 -0.00817 -0.00837 2.05146 A17 2.05429 0.00017 0.00000 -0.00571 -0.00590 2.04839 A18 1.95687 0.00014 0.00000 -0.00866 -0.00890 1.94797 D1 2.84425 0.00017 0.00000 -0.01412 -0.01408 2.83017 D2 0.40831 -0.00023 0.00000 0.02163 0.02157 0.42989 D3 -0.75573 0.00086 0.00000 -0.03601 -0.03596 -0.79169 D4 3.09152 0.00046 0.00000 -0.00027 -0.00031 3.09121 D5 -0.40821 0.00024 0.00000 -0.02184 -0.02178 -0.42999 D6 -2.84449 -0.00016 0.00000 0.01470 0.01466 -2.82983 D7 -3.09141 -0.00046 0.00000 0.00005 0.00009 -3.09132 D8 0.75550 -0.00085 0.00000 0.03658 0.03653 0.79203 D9 -2.84447 -0.00016 0.00000 0.01473 0.01469 -2.82978 D10 -0.40822 0.00024 0.00000 -0.02180 -0.02175 -0.42997 D11 0.75553 -0.00085 0.00000 0.03660 0.03655 0.79208 D12 -3.09140 -0.00046 0.00000 0.00007 0.00011 -3.09129 D13 0.40832 -0.00023 0.00000 0.02160 0.02154 0.42986 D14 2.84423 0.00017 0.00000 -0.01415 -0.01412 2.83012 D15 3.09151 0.00046 0.00000 -0.00029 -0.00033 3.09117 D16 -0.75576 0.00086 0.00000 -0.03604 -0.03599 -0.79175 Item Value Threshold Converged? Maximum Force 0.001789 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.063423 0.001800 NO RMS Displacement 0.022068 0.001200 NO Predicted change in Energy=-2.314021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407530 0.000021 -0.299060 2 1 0 -1.766310 0.000048 -1.328881 3 6 0 -0.915424 1.217767 0.221680 4 1 0 -0.838874 1.304458 1.304013 5 6 0 -0.915281 -1.217812 0.221562 6 1 0 -1.276186 -2.142185 -0.231093 7 1 0 -1.276251 2.142222 -0.230845 8 1 0 -0.839072 -1.304627 1.303911 9 6 0 1.407415 0.000073 0.298994 10 1 0 1.766106 0.000117 1.328849 11 6 0 0.915278 -1.217793 -0.221632 12 1 0 0.839187 -1.304686 -1.303993 13 6 0 0.915332 1.217813 -0.221757 14 1 0 1.276098 2.142251 0.230848 15 1 0 1.276190 -2.142122 0.231104 16 1 0 0.838902 1.304576 -1.304103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090530 0.000000 3 C 1.412885 2.147344 0.000000 4 H 2.143541 3.081194 1.088494 0.000000 5 C 1.412967 2.147396 2.435579 2.745794 0.000000 6 H 2.147305 2.456527 3.409462 3.798308 1.090695 7 H 2.147303 2.456572 1.090685 1.802481 3.409516 8 H 2.143541 3.081160 2.745819 2.609085 1.088496 9 C 2.877774 3.566863 2.623801 2.785192 2.623767 10 H 3.566799 4.420577 3.146283 2.913391 3.146311 11 C 2.623834 3.146435 3.078952 3.430217 1.883445 12 H 2.785658 2.914030 3.430613 4.052804 2.326591 13 C 2.623868 3.146407 1.883694 2.326525 3.078952 14 H 3.474452 4.034605 2.378555 2.515290 4.011515 15 H 3.474508 4.034755 4.011497 4.183723 2.378441 16 H 2.785396 2.913681 2.326630 3.101161 3.430343 6 7 8 9 10 6 H 0.000000 7 H 4.284407 0.000000 8 H 1.802445 3.798337 0.000000 9 C 3.474475 3.474420 2.785463 0.000000 10 H 4.034652 4.034501 2.913749 1.090533 0.000000 11 C 2.378466 4.011556 2.326492 1.412957 2.147372 12 H 2.515417 4.184245 3.101245 2.143560 3.081160 13 C 4.011536 2.378582 3.430495 1.412876 2.147319 14 H 5.008387 2.593771 4.184062 2.147281 2.456513 15 H 2.593886 5.008388 2.515283 2.147284 2.456471 16 H 4.183911 2.515434 4.052811 2.143561 3.081194 11 12 13 14 15 11 C 0.000000 12 H 1.088506 0.000000 13 C 2.435606 2.745913 0.000000 14 H 3.409520 3.798422 1.090683 0.000000 15 H 1.090693 1.802441 3.409467 4.284373 0.000000 16 H 2.745891 2.609262 1.088505 1.802475 3.798395 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 -0.000024 1.417326 0.248306 2 1 0 -0.000056 1.812846 1.264583 3 6 0 -1.217765 0.906831 -0.254433 4 1 0 -1.304455 0.791473 -1.333320 5 6 0 1.217814 0.906715 -0.254308 6 1 0 2.142183 1.283646 0.185100 7 1 0 -2.142224 1.283663 0.184847 8 1 0 1.304630 0.791700 -1.333223 9 6 0 -0.000050 -1.417275 -0.248306 10 1 0 -0.000088 -1.812707 -1.264620 11 6 0 1.217811 -0.906753 0.254318 12 1 0 1.304703 -0.791854 1.333250 13 6 0 -1.217794 -0.906825 0.254443 14 1 0 -2.142229 -1.283616 -0.184920 15 1 0 2.142144 -1.283677 -0.185169 16 1 0 -1.304559 -0.791589 1.333347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5268568 4.2617794 2.5264417 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6498500518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19751046. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556442911 A.U. after 13 cycles Convg = 0.8843D-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 -0.001667133 -0.000004762 -0.000589324 2 1 -0.000073587 0.000001630 0.000101425 3 6 -0.002976196 0.000635019 -0.000565320 4 1 0.000239724 -0.000034342 0.000801092 5 6 -0.002946041 -0.000633075 -0.000579542 6 1 -0.000466558 -0.000073777 0.000020076 7 1 -0.000470740 0.000075724 0.000017558 8 1 0.000246743 0.000033378 0.000804048 9 6 0.001682017 -0.000004845 0.000593375 10 1 0.000073172 0.000001617 -0.000102236 11 6 0.002943530 -0.000635289 0.000571242 12 1 -0.000252243 0.000036997 -0.000797889 13 6 0.002974230 0.000637918 0.000556924 14 1 0.000471514 0.000076677 -0.000017141 15 1 0.000467309 -0.000074682 -0.000019608 16 1 -0.000245742 -0.000038188 -0.000794679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002976196 RMS 0.001000012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001147301 RMS 0.000429524 Search for a saddle point. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.01658 0.00229 0.01599 0.01741 0.01745 Eigenvalues --- 0.01991 0.02075 0.02105 0.02238 0.02603 Eigenvalues --- 0.02623 0.02793 0.03134 0.03162 0.03224 Eigenvalues --- 0.04165 0.08935 0.12975 0.13002 0.13772 Eigenvalues --- 0.14094 0.14108 0.14930 0.15130 0.15180 Eigenvalues --- 0.15550 0.15704 0.18603 0.31849 0.32019 Eigenvalues --- 0.32372 0.32577 0.33452 0.34694 0.35544 Eigenvalues --- 0.36473 0.36485 0.36545 0.43155 0.43421 Eigenvalues --- 0.45441 0.457081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R19 R11 R21 R22 R23 1 0.37964 -0.37818 0.24908 0.24907 -0.24775 R12 R10 R6 R18 R4 1 -0.24774 -0.16855 -0.16851 0.16828 0.16822 RFO step: Lambda0=4.888619594D-09 Lambda=-1.27259895D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.01632652 RMS(Int)= 0.00018991 Iteration 2 RMS(Cart)= 0.00015369 RMS(Int)= 0.00013062 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 -0.00008 0.00000 0.00010 0.00010 2.06090 R2 2.66997 0.00010 0.00000 -0.00681 -0.00686 2.66310 R3 2.67012 0.00010 0.00000 -0.00683 -0.00689 2.66323 R4 4.95833 0.00114 0.00000 0.05287 0.05284 5.01117 R5 5.26413 0.00008 0.00000 0.02788 0.02803 5.29216 R6 4.95839 0.00114 0.00000 0.05316 0.05312 5.01152 R7 5.26364 0.00009 0.00000 0.02834 0.02849 5.29213 R8 2.05696 0.00083 0.00000 -0.00138 -0.00139 2.05557 R9 2.06110 -0.00025 0.00000 -0.00068 -0.00068 2.06041 R10 4.95827 0.00115 0.00000 0.05322 0.05318 5.01145 R11 3.55967 0.00070 0.00000 0.10136 0.10128 3.66095 R12 4.49482 0.00073 0.00000 0.07623 0.07623 4.57105 R13 4.39669 -0.00008 0.00000 0.06907 0.06900 4.46569 R14 5.26325 0.00009 0.00000 0.02852 0.02867 5.29192 R15 4.39649 -0.00008 0.00000 0.06915 0.06909 4.46558 R16 2.06111 -0.00025 0.00000 -0.00069 -0.00069 2.06043 R17 2.05696 0.00084 0.00000 -0.00140 -0.00141 2.05555 R18 4.95820 0.00114 0.00000 0.05293 0.05290 5.01110 R19 3.55920 0.00069 0.00000 0.10104 0.10097 3.66016 R20 4.39662 -0.00008 0.00000 0.06889 0.06882 4.46544 R21 4.49460 0.00072 0.00000 0.07593 0.07593 4.57053 R22 4.49465 0.00072 0.00000 0.07591 0.07591 4.57056 R23 4.49487 0.00073 0.00000 0.07621 0.07621 4.57108 R24 5.26376 0.00009 0.00000 0.02805 0.02820 5.29196 R25 4.39643 -0.00008 0.00000 0.06897 0.06890 4.46533 R26 2.06081 -0.00008 0.00000 0.00010 0.00010 2.06091 R27 2.67010 0.00011 0.00000 -0.00683 -0.00688 2.66322 R28 2.66995 0.00010 0.00000 -0.00680 -0.00685 2.66309 R29 2.05698 0.00084 0.00000 -0.00141 -0.00142 2.05556 R30 2.06111 -0.00025 0.00000 -0.00069 -0.00069 2.06042 R31 2.06109 -0.00025 0.00000 -0.00068 -0.00068 2.06041 R32 2.05698 0.00083 0.00000 -0.00139 -0.00140 2.05558 A1 2.05174 0.00011 0.00000 0.00089 0.00078 2.05252 A2 2.05171 0.00011 0.00000 0.00090 0.00080 2.05250 A3 2.07798 -0.00014 0.00000 0.01149 0.01125 2.08923 A4 2.04836 -0.00004 0.00000 0.00772 0.00747 2.05583 A5 2.05148 0.00012 0.00000 0.00764 0.00746 2.05894 A6 1.94799 0.00010 0.00000 0.01026 0.01003 1.95802 A7 2.05135 0.00012 0.00000 0.00764 0.00746 2.05882 A8 2.04824 -0.00004 0.00000 0.00771 0.00745 2.05569 A9 1.94792 0.00010 0.00000 0.01025 0.01002 1.95794 A10 2.05168 0.00011 0.00000 0.00092 0.00081 2.05249 A11 2.05171 0.00011 0.00000 0.00090 0.00080 2.05250 A12 2.07804 -0.00015 0.00000 0.01146 0.01122 2.08926 A13 2.04827 -0.00004 0.00000 0.00769 0.00743 2.05571 A14 2.05133 0.00012 0.00000 0.00765 0.00747 2.05881 A15 1.94790 0.00010 0.00000 0.01026 0.01003 1.95793 A16 2.05146 0.00012 0.00000 0.00765 0.00747 2.05893 A17 2.04839 -0.00004 0.00000 0.00771 0.00745 2.05584 A18 1.94797 0.00010 0.00000 0.01027 0.01004 1.95801 D1 2.83017 0.00010 0.00000 0.01604 0.01613 2.84630 D2 0.42989 -0.00019 0.00000 -0.02243 -0.02254 0.40734 D3 -0.79169 0.00029 0.00000 0.04547 0.04566 -0.74604 D4 3.09121 0.00000 0.00000 0.00700 0.00698 3.09819 D5 -0.42999 0.00019 0.00000 0.02227 0.02238 -0.40761 D6 -2.82983 -0.00010 0.00000 -0.01614 -0.01623 -2.84605 D7 -3.09132 -0.00001 0.00000 -0.00715 -0.00714 -3.09846 D8 0.79203 -0.00029 0.00000 -0.04556 -0.04575 0.74628 D9 -2.82978 -0.00010 0.00000 -0.01617 -0.01626 -2.84604 D10 -0.42997 0.00019 0.00000 0.02225 0.02236 -0.40761 D11 0.79208 -0.00030 0.00000 -0.04559 -0.04578 0.74630 D12 -3.09129 -0.00001 0.00000 -0.00717 -0.00716 -3.09845 D13 0.42986 -0.00019 0.00000 -0.02241 -0.02252 0.40734 D14 2.83012 0.00010 0.00000 0.01607 0.01616 2.84628 D15 3.09117 0.00000 0.00000 0.00702 0.00700 3.09818 D16 -0.79175 0.00030 0.00000 0.04550 0.04569 -0.74606 Item Value Threshold Converged? Maximum Force 0.001147 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.048972 0.001800 NO RMS Displacement 0.016327 0.001200 NO Predicted change in Energy=-5.482125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413071 -0.000021 -0.299033 2 1 0 -1.769935 -0.000051 -1.329577 3 6 0 -0.941339 1.218640 0.228534 4 1 0 -0.850970 1.302253 1.309303 5 6 0 -0.941083 -1.218667 0.228526 6 1 0 -1.293535 -2.144000 -0.227935 7 1 0 -1.293695 2.143977 -0.227979 8 1 0 -0.850968 -1.302238 1.309310 9 6 0 1.412985 0.000030 0.298977 10 1 0 1.769793 0.000017 1.329542 11 6 0 0.941079 -1.218640 -0.228585 12 1 0 0.851031 -1.302249 -1.309377 13 6 0 0.941245 1.218679 -0.228598 14 1 0 1.293551 2.144015 0.227951 15 1 0 1.293550 -2.143945 0.227915 16 1 0 0.850942 1.302321 -1.309377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090583 0.000000 3 C 1.409253 2.144642 0.000000 4 H 2.144440 3.082885 1.087759 0.000000 5 C 1.409322 2.144692 2.437307 2.744310 0.000000 6 H 2.148485 2.457049 3.411708 3.799424 1.090330 7 H 2.148494 2.457066 1.090324 1.807689 3.411759 8 H 2.144410 3.082842 2.744280 2.604491 1.087750 9 C 2.888635 3.575356 2.651945 2.800364 2.651758 10 H 3.575316 4.427256 3.169780 2.926539 3.169586 11 C 2.651795 3.169659 3.113324 3.454192 1.936875 12 H 2.800491 2.926703 3.454366 4.066661 2.363008 13 C 2.651980 3.169851 1.937290 2.363083 3.113322 14 H 3.492908 4.050661 2.418895 2.544967 4.037477 15 H 3.492832 4.050556 4.037537 4.200553 2.418620 16 H 2.800473 2.926701 2.363143 3.123138 3.454255 6 7 8 9 10 6 H 0.000000 7 H 4.287976 0.000000 8 H 1.807637 3.799429 0.000000 9 C 3.492815 3.492894 2.800385 0.000000 10 H 4.050497 4.050605 2.926545 1.090585 0.000000 11 C 2.418635 4.037500 2.362952 1.409317 2.144679 12 H 2.545039 4.200684 3.123191 2.144418 3.082842 13 C 4.037555 2.418911 3.454303 1.409248 2.144629 14 H 5.028709 2.627112 4.200590 2.148483 2.457039 15 H 2.626939 5.028712 2.544964 2.148475 2.457022 16 H 4.200646 2.545049 4.066663 2.144448 3.082885 11 12 13 14 15 11 C 0.000000 12 H 1.087755 0.000000 13 C 2.437319 2.744322 0.000000 14 H 3.411760 3.799466 1.090323 0.000000 15 H 1.090329 1.807635 3.411710 4.287960 0.000000 16 H 2.744354 2.604570 1.087765 1.807686 3.799462 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 1.420787 -0.000127 0.259724 2 1 0 1.806078 -0.000183 1.279981 3 6 0 0.934699 1.218569 -0.254566 4 1 0 0.814415 1.302190 -1.332415 5 6 0 0.934271 -1.218738 -0.254549 6 1 0 1.299175 -2.144096 0.191968 7 1 0 1.299638 2.143880 0.192005 8 1 0 0.814229 -1.302301 -1.332420 9 6 0 -1.420759 0.000125 -0.259726 10 1 0 -1.805995 0.000138 -1.280005 11 6 0 -0.934498 -1.218579 0.254554 12 1 0 -0.814533 -1.302196 1.332436 13 6 0 -0.934491 1.218740 0.254571 14 1 0 -1.299251 2.144102 -0.192038 15 1 0 -1.299551 -2.143858 -0.192000 16 1 0 -0.814261 1.302374 1.332432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5134076 4.1507710 2.4884621 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4369576011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19751046. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556863656 A.U. after 13 cycles Convg = 0.7092D-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 -0.001728718 0.000021639 0.000000354 2 1 -0.000005710 0.000000673 0.000091609 3 6 -0.001262122 0.000142842 -0.001834918 4 1 0.000613436 -0.000025088 0.000775368 5 6 -0.001212930 -0.000162282 -0.001850459 6 1 -0.000213078 0.000060127 0.000092416 7 1 -0.000214449 -0.000060261 0.000090992 8 1 0.000616677 0.000022263 0.000786990 9 6 0.001735999 0.000021653 0.000002284 10 1 0.000005712 0.000000710 -0.000091999 11 6 0.001210865 -0.000163442 0.001845408 12 1 -0.000619323 0.000023925 -0.000783433 13 6 0.001261686 0.000144298 0.001829514 14 1 0.000214978 -0.000059552 -0.000090550 15 1 0.000213540 0.000059392 -0.000091951 16 1 -0.000616565 -0.000026897 -0.000771624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850459 RMS 0.000790091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001242946 RMS 0.000463079 Search for a saddle point. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 Eigenvalues --- -0.01699 0.00520 0.01603 0.01736 0.01744 Eigenvalues --- 0.01981 0.02073 0.02105 0.02230 0.02563 Eigenvalues --- 0.02581 0.02713 0.03030 0.03067 0.03113 Eigenvalues --- 0.04992 0.09165 0.13121 0.13133 0.13876 Eigenvalues --- 0.14254 0.14295 0.14989 0.15224 0.15236 Eigenvalues --- 0.15561 0.15756 0.18688 0.31991 0.32166 Eigenvalues --- 0.32516 0.32736 0.33507 0.34787 0.35598 Eigenvalues --- 0.36473 0.36485 0.37146 0.43430 0.43824 Eigenvalues --- 0.45452 0.457931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R19 R21 R22 R23 1 0.37870 -0.37857 -0.24634 -0.24633 0.24543 R12 R10 R6 R18 R4 1 0.24543 0.16760 0.16756 -0.16735 -0.16730 RFO step: Lambda0=2.231915908D-08 Lambda=-2.17612839D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00970551 RMS(Int)= 0.00005088 Iteration 2 RMS(Cart)= 0.00003886 RMS(Int)= 0.00002781 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06090 -0.00009 0.00000 -0.00008 -0.00008 2.06082 R2 2.66310 -0.00032 0.00000 -0.00296 -0.00296 2.66014 R3 2.66323 -0.00030 0.00000 -0.00312 -0.00311 2.66012 R4 5.01117 0.00102 0.00000 0.03803 0.03803 5.04919 R5 5.29216 -0.00015 0.00000 0.00916 0.00916 5.30132 R6 5.01152 0.00102 0.00000 0.03778 0.03778 5.04930 R7 5.29213 -0.00016 0.00000 0.00938 0.00938 5.30150 R8 2.05557 0.00123 0.00000 0.00168 0.00168 2.05725 R9 2.06041 -0.00031 0.00000 -0.00073 -0.00072 2.05969 R10 5.01145 0.00102 0.00000 0.03782 0.03782 5.04927 R11 3.66095 0.00023 0.00000 0.04655 0.04657 3.70752 R12 4.57105 0.00046 0.00000 0.04039 0.04038 4.61143 R13 4.46569 -0.00061 0.00000 0.01259 0.01259 4.47828 R14 5.29192 -0.00015 0.00000 0.00953 0.00953 5.30145 R15 4.46558 -0.00061 0.00000 0.01268 0.01267 4.47825 R16 2.06043 -0.00030 0.00000 -0.00072 -0.00072 2.05971 R17 2.05555 0.00124 0.00000 0.00169 0.00169 2.05724 R18 5.01110 0.00102 0.00000 0.03808 0.03808 5.04918 R19 3.66016 0.00021 0.00000 0.04741 0.04744 3.70760 R20 4.46544 -0.00061 0.00000 0.01309 0.01309 4.47853 R21 4.57053 0.00045 0.00000 0.04084 0.04083 4.61136 R22 4.57056 0.00045 0.00000 0.04082 0.04081 4.61137 R23 4.57108 0.00046 0.00000 0.04036 0.04035 4.61143 R24 5.29196 -0.00015 0.00000 0.00931 0.00931 5.30127 R25 4.46533 -0.00061 0.00000 0.01317 0.01316 4.47849 R26 2.06091 -0.00009 0.00000 -0.00008 -0.00008 2.06083 R27 2.66322 -0.00029 0.00000 -0.00311 -0.00311 2.66012 R28 2.66309 -0.00032 0.00000 -0.00296 -0.00295 2.66014 R29 2.05556 0.00124 0.00000 0.00168 0.00169 2.05725 R30 2.06042 -0.00030 0.00000 -0.00072 -0.00072 2.05970 R31 2.06041 -0.00031 0.00000 -0.00073 -0.00072 2.05969 R32 2.05558 0.00123 0.00000 0.00167 0.00167 2.05725 A1 2.05252 0.00015 0.00000 0.00037 0.00035 2.05287 A2 2.05250 0.00015 0.00000 0.00041 0.00038 2.05289 A3 2.08923 -0.00036 0.00000 0.00369 0.00368 2.09290 A4 2.05583 -0.00009 0.00000 0.00292 0.00286 2.05869 A5 2.05894 0.00011 0.00000 0.00443 0.00437 2.06331 A6 1.95802 0.00001 0.00000 0.00456 0.00449 1.96251 A7 2.05882 0.00011 0.00000 0.00458 0.00452 2.06334 A8 2.05569 -0.00009 0.00000 0.00306 0.00301 2.05870 A9 1.95794 0.00001 0.00000 0.00465 0.00458 1.96252 A10 2.05249 0.00015 0.00000 0.00042 0.00040 2.05288 A11 2.05250 0.00015 0.00000 0.00038 0.00036 2.05287 A12 2.08926 -0.00037 0.00000 0.00368 0.00366 2.09291 A13 2.05571 -0.00009 0.00000 0.00306 0.00300 2.05870 A14 2.05881 0.00011 0.00000 0.00458 0.00452 2.06333 A15 1.95793 0.00001 0.00000 0.00466 0.00459 1.96251 A16 2.05893 0.00011 0.00000 0.00444 0.00438 2.06331 A17 2.05584 -0.00009 0.00000 0.00291 0.00286 2.05869 A18 1.95801 0.00001 0.00000 0.00457 0.00450 1.96251 D1 2.84630 0.00001 0.00000 0.00781 0.00782 2.85412 D2 0.40734 -0.00003 0.00000 -0.01115 -0.01117 0.39618 D3 -0.74604 -0.00012 0.00000 0.01857 0.01858 -0.72745 D4 3.09819 -0.00016 0.00000 -0.00039 -0.00041 3.09779 D5 -0.40761 0.00002 0.00000 0.01144 0.01145 -0.39616 D6 -2.84605 -0.00001 0.00000 -0.00811 -0.00812 -2.85417 D7 -3.09846 0.00015 0.00000 0.00069 0.00070 -3.09776 D8 0.74628 0.00012 0.00000 -0.01886 -0.01887 0.72741 D9 -2.84604 -0.00002 0.00000 -0.00812 -0.00813 -2.85417 D10 -0.40761 0.00002 0.00000 0.01143 0.01145 -0.39616 D11 0.74630 0.00011 0.00000 -0.01887 -0.01889 0.72741 D12 -3.09845 0.00015 0.00000 0.00068 0.00069 -3.09776 D13 0.40734 -0.00003 0.00000 -0.01115 -0.01116 0.39618 D14 2.84628 0.00001 0.00000 0.00783 0.00784 2.85412 D15 3.09818 -0.00016 0.00000 -0.00039 -0.00040 3.09778 D16 -0.74606 -0.00012 0.00000 0.01859 0.01861 -0.72746 Item Value Threshold Converged? Maximum Force 0.001243 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.027036 0.001800 NO RMS Displacement 0.009711 0.001200 NO Predicted change in Energy=-1.110005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422147 -0.000049 -0.301333 2 1 0 -1.784178 -0.000112 -1.330028 3 6 0 -0.954637 1.218562 0.225927 4 1 0 -0.851165 1.300822 1.306520 5 6 0 -0.954582 -1.218561 0.226073 6 1 0 -1.302895 -2.145108 -0.230191 7 1 0 -1.303029 2.145014 -0.230452 8 1 0 -0.851058 -1.300681 1.306670 9 6 0 1.422085 0.000004 0.301281 10 1 0 1.784100 -0.000043 1.329983 11 6 0 0.954573 -1.218528 -0.226123 12 1 0 0.851070 -1.300664 -1.306723 13 6 0 0.954543 1.218599 -0.225983 14 1 0 1.302897 2.145062 0.230404 15 1 0 1.302917 -2.145058 0.230153 16 1 0 0.851083 1.300864 -1.306579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090542 0.000000 3 C 1.407686 2.143432 0.000000 4 H 2.145571 3.084531 1.088648 0.000000 5 C 1.407674 2.143432 2.437123 2.743237 0.000000 6 H 2.149549 2.458106 3.412272 3.799996 1.089949 7 H 2.149537 2.458077 1.089941 1.810835 3.412253 8 H 2.145568 3.084538 2.743232 2.601503 1.088646 9 C 2.907369 3.597401 2.671960 2.805404 2.671910 10 H 3.597389 4.450648 3.194467 2.938949 3.194335 11 C 2.671918 3.194354 3.128712 3.457861 1.961977 12 H 2.805339 2.938794 3.457758 4.061326 2.369933 13 C 2.671973 3.194491 1.961936 2.369790 3.128716 14 H 3.508576 4.070228 2.440263 2.551616 4.050949 15 H 3.508492 4.070026 4.050988 4.203893 2.440228 16 H 2.805435 2.938995 2.369804 3.118643 3.457882 6 7 8 9 10 6 H 0.000000 7 H 4.290122 0.000000 8 H 1.810844 3.799979 0.000000 9 C 3.508487 3.508568 2.805311 0.000000 10 H 4.070010 4.070208 2.938752 1.090542 0.000000 11 C 2.440231 4.050951 2.369917 1.407673 2.143429 12 H 2.551778 4.203713 3.118824 2.145571 3.084538 13 C 4.050997 2.440266 3.457745 1.407685 2.143428 14 H 5.040621 2.646363 4.203691 2.149535 2.458069 15 H 2.646162 5.040618 2.551758 2.149547 2.458099 16 H 4.203921 2.551634 4.061329 2.145575 3.084532 11 12 13 14 15 11 C 0.000000 12 H 1.088649 0.000000 13 C 2.437128 2.743246 0.000000 14 H 3.412255 3.799991 1.089941 0.000000 15 H 1.089949 1.810844 3.412274 4.290119 0.000000 16 H 2.743252 2.601528 1.088650 1.810835 3.800010 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 1.430417 0.000029 0.259070 2 1 0 1.822747 -0.000011 1.276596 3 6 0 0.947431 1.218611 -0.254118 4 1 0 0.812006 1.300862 -1.331174 5 6 0 0.947513 -1.218512 -0.254261 6 1 0 1.309235 -2.145038 0.191492 7 1 0 1.309128 2.145085 0.191745 8 1 0 0.812045 -1.300641 -1.331319 9 6 0 -1.430409 -0.000085 -0.259070 10 1 0 -1.822723 -0.000156 -1.276602 11 6 0 -0.947416 -1.218589 0.254262 12 1 0 -0.811961 -1.300716 1.331324 13 6 0 -0.947533 1.218539 0.254119 14 1 0 -1.309299 2.144980 -0.191755 15 1 0 -1.309064 -2.145139 -0.191499 16 1 0 -0.812129 1.300812 1.331178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5157111 4.0838777 2.4637731 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7694156616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19751055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556980209 A.U. after 11 cycles Convg = 0.3843D-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 -0.000186203 0.000003706 -0.000148683 2 1 0.000001656 -0.000001100 0.000010023 3 6 -0.000094988 0.000161073 0.000091424 4 1 -0.000049158 -0.000023295 0.000003443 5 6 -0.000100390 -0.000169188 0.000073535 6 1 -0.000064539 0.000022225 0.000024666 7 1 -0.000062082 -0.000016684 0.000021683 8 1 -0.000042370 0.000023362 0.000003096 9 6 0.000188283 0.000003624 0.000149685 10 1 -0.000001618 -0.000001171 -0.000010327 11 6 0.000100587 -0.000169167 -0.000075750 12 1 0.000041572 0.000023874 -0.000001587 13 6 0.000093764 0.000161187 -0.000093358 14 1 0.000062219 -0.000016608 -0.000021518 15 1 0.000064559 0.000022062 -0.000024409 16 1 0.000048706 -0.000023899 -0.000001924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188283 RMS 0.000081723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104446 RMS 0.000041982 Search for a saddle point. Step number 9 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 Eigenvalues --- -0.01716 0.00437 0.01604 0.01733 0.01743 Eigenvalues --- 0.01975 0.02072 0.02103 0.02228 0.02549 Eigenvalues --- 0.02559 0.02675 0.02983 0.03029 0.03059 Eigenvalues --- 0.04952 0.09170 0.13053 0.13174 0.13908 Eigenvalues --- 0.14281 0.14342 0.14988 0.15242 0.15244 Eigenvalues --- 0.15568 0.15753 0.18671 0.32044 0.32269 Eigenvalues --- 0.32678 0.32934 0.33537 0.34846 0.35640 Eigenvalues --- 0.36474 0.36485 0.37192 0.43410 0.43767 Eigenvalues --- 0.45466 0.458101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R19 R11 R21 R22 R23 1 0.37894 -0.37870 0.24501 0.24500 -0.24379 R12 R18 R10 R4 R6 1 -0.24378 0.16715 -0.16710 0.16710 -0.16706 RFO step: Lambda0=3.077714195D-10 Lambda=-5.37058138D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00211959 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R2 2.66014 0.00010 0.00000 -0.00049 -0.00049 2.65965 R3 2.66012 0.00010 0.00000 -0.00046 -0.00046 2.65966 R4 5.04919 0.00008 0.00000 0.00630 0.00630 5.05549 R5 5.30132 0.00002 0.00000 0.00321 0.00321 5.30453 R6 5.04930 0.00007 0.00000 0.00607 0.00607 5.05536 R7 5.30150 0.00001 0.00000 0.00296 0.00296 5.30447 R8 2.05725 -0.00003 0.00000 -0.00017 -0.00017 2.05707 R9 2.05969 -0.00003 0.00000 -0.00020 -0.00020 2.05950 R10 5.04927 0.00007 0.00000 0.00609 0.00609 5.05537 R11 3.70752 0.00001 0.00000 0.01044 0.01044 3.71796 R12 4.61143 0.00004 0.00000 0.00952 0.00952 4.62095 R13 4.47828 0.00004 0.00000 0.00738 0.00738 4.48567 R14 5.30145 0.00001 0.00000 0.00301 0.00301 5.30446 R15 4.47825 0.00004 0.00000 0.00740 0.00740 4.48566 R16 2.05971 -0.00004 0.00000 -0.00022 -0.00022 2.05948 R17 2.05724 -0.00002 0.00000 -0.00016 -0.00016 2.05708 R18 5.04918 0.00008 0.00000 0.00631 0.00630 5.05548 R19 3.70760 0.00001 0.00000 0.01026 0.01026 3.71785 R20 4.47853 0.00003 0.00000 0.00668 0.00668 4.48520 R21 4.61136 0.00005 0.00000 0.00971 0.00971 4.62107 R22 4.61137 0.00005 0.00000 0.00970 0.00970 4.62107 R23 4.61143 0.00004 0.00000 0.00951 0.00952 4.62095 R24 5.30127 0.00002 0.00000 0.00325 0.00325 5.30452 R25 4.47849 0.00003 0.00000 0.00671 0.00671 4.48520 R26 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R27 2.66012 0.00010 0.00000 -0.00046 -0.00046 2.65966 R28 2.66014 0.00010 0.00000 -0.00049 -0.00049 2.65965 R29 2.05725 -0.00002 0.00000 -0.00016 -0.00016 2.05708 R30 2.05970 -0.00004 0.00000 -0.00022 -0.00022 2.05948 R31 2.05969 -0.00003 0.00000 -0.00019 -0.00019 2.05950 R32 2.05725 -0.00003 0.00000 -0.00018 -0.00018 2.05707 A1 2.05287 0.00002 0.00000 0.00028 0.00028 2.05315 A2 2.05289 0.00002 0.00000 0.00025 0.00025 2.05314 A3 2.09290 -0.00003 0.00000 0.00076 0.00076 2.09366 A4 2.05869 -0.00004 0.00000 0.00015 0.00015 2.05884 A5 2.06331 -0.00001 0.00000 0.00049 0.00049 2.06380 A6 1.96251 0.00002 0.00000 0.00085 0.00084 1.96336 A7 2.06334 -0.00001 0.00000 0.00046 0.00046 2.06380 A8 2.05870 -0.00004 0.00000 0.00011 0.00011 2.05881 A9 1.96252 0.00002 0.00000 0.00084 0.00084 1.96335 A10 2.05288 0.00002 0.00000 0.00026 0.00026 2.05314 A11 2.05287 0.00002 0.00000 0.00028 0.00028 2.05315 A12 2.09291 -0.00003 0.00000 0.00076 0.00075 2.09367 A13 2.05870 -0.00004 0.00000 0.00011 0.00011 2.05882 A14 2.06333 -0.00001 0.00000 0.00047 0.00047 2.06380 A15 1.96251 0.00002 0.00000 0.00084 0.00084 1.96335 A16 2.06331 -0.00001 0.00000 0.00049 0.00049 2.06380 A17 2.05869 -0.00004 0.00000 0.00014 0.00014 2.05884 A18 1.96251 0.00002 0.00000 0.00085 0.00085 1.96335 D1 2.85412 -0.00002 0.00000 0.00108 0.00108 2.85521 D2 0.39618 0.00002 0.00000 -0.00147 -0.00147 0.39471 D3 -0.72745 0.00002 0.00000 0.00432 0.00432 -0.72313 D4 3.09779 0.00006 0.00000 0.00177 0.00177 3.09956 D5 -0.39616 -0.00002 0.00000 0.00137 0.00137 -0.39478 D6 -2.85417 0.00002 0.00000 -0.00106 -0.00106 -2.85524 D7 -3.09776 -0.00006 0.00000 -0.00187 -0.00187 -3.09963 D8 0.72741 -0.00002 0.00000 -0.00431 -0.00431 0.72310 D9 -2.85417 0.00002 0.00000 -0.00107 -0.00107 -2.85524 D10 -0.39616 -0.00002 0.00000 0.00138 0.00138 -0.39478 D11 0.72741 -0.00002 0.00000 -0.00432 -0.00432 0.72310 D12 -3.09776 -0.00006 0.00000 -0.00187 -0.00187 -3.09963 D13 0.39618 0.00002 0.00000 -0.00147 -0.00147 0.39471 D14 2.85412 -0.00002 0.00000 0.00108 0.00108 2.85521 D15 3.09778 0.00006 0.00000 0.00178 0.00178 3.09956 D16 -0.72746 0.00002 0.00000 0.00432 0.00432 -0.72313 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005403 0.001800 NO RMS Displacement 0.002119 0.001200 NO Predicted change in Energy=-2.684341D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423089 0.000014 -0.301692 2 1 0 -1.785366 0.000088 -1.330280 3 6 0 -0.957337 1.218588 0.226518 4 1 0 -0.852757 1.299792 1.306991 5 6 0 -0.957310 -1.218635 0.226324 6 1 0 -1.305750 -2.145098 -0.229730 7 1 0 -1.305742 2.145123 -0.229435 8 1 0 -0.852705 -1.299975 1.306791 9 6 0 1.423034 0.000065 0.301641 10 1 0 1.785309 0.000155 1.330231 11 6 0 0.957303 -1.218603 -0.226373 12 1 0 0.852702 -1.299951 -1.306840 13 6 0 0.957238 1.218621 -0.226571 14 1 0 1.305609 2.145169 0.229382 15 1 0 1.305776 -2.145051 0.229686 16 1 0 0.852660 1.299821 -1.307045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090522 0.000000 3 C 1.407428 2.143361 0.000000 4 H 2.145358 3.084508 1.088555 0.000000 5 C 1.407429 2.143358 2.437223 2.742489 0.000000 6 H 2.149524 2.458265 3.412321 3.799208 1.089830 7 H 2.149531 2.458267 1.089838 1.811183 3.412329 8 H 2.145350 3.084504 2.742462 2.599767 1.088562 9 C 2.909369 3.599583 2.675184 2.806999 2.675246 10 H 3.599581 4.452868 3.197634 2.940915 3.197814 11 C 2.675251 3.197820 3.132229 3.459744 1.967404 12 H 2.807037 2.941098 3.459837 4.061941 2.373467 13 C 2.675183 3.197636 1.967458 2.373707 3.132224 14 H 3.511342 4.072842 2.445299 2.556256 4.054132 15 H 3.511463 4.073116 4.054104 4.205567 2.445366 16 H 2.807003 2.940923 2.373712 3.121159 3.459744 6 7 8 9 10 6 H 0.000000 7 H 4.290221 0.000000 8 H 1.811182 3.799202 0.000000 9 C 3.511459 3.511344 2.807031 0.000000 10 H 4.073111 4.072841 2.941089 1.090522 0.000000 11 C 2.445366 4.054138 2.373467 1.407429 2.143357 12 H 2.556043 4.205737 3.120814 2.145351 3.084505 13 C 4.054100 2.445301 3.459830 1.407427 2.143360 14 H 5.043448 2.651352 4.205728 2.149530 2.458264 15 H 2.651628 5.043453 2.556042 2.149524 2.458264 16 H 4.205569 2.556263 4.061939 2.145358 3.084507 11 12 13 14 15 11 C 0.000000 12 H 1.088562 0.000000 13 C 2.437223 2.742464 0.000000 14 H 3.412329 3.799204 1.089838 0.000000 15 H 1.089830 1.811182 3.412322 4.290220 0.000000 16 H 2.742491 2.599772 1.088556 1.811183 3.799210 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 -1.431227 0.000030 0.260187 2 1 0 -1.823241 -0.000034 1.277814 3 6 0 -0.950355 -1.218556 -0.254266 4 1 0 -0.814423 -1.299762 -1.331244 5 6 0 -0.950270 1.218667 -0.254071 6 1 0 -1.311792 2.145140 0.191665 7 1 0 -1.311885 -2.145082 0.191369 8 1 0 -0.814311 1.300004 -1.331042 9 6 0 1.431226 -0.000094 -0.260187 10 1 0 1.823237 -0.000193 -1.277815 11 6 0 0.950379 1.218587 0.254071 12 1 0 0.814428 1.299938 1.331042 13 6 0 0.950247 -1.218637 0.254267 14 1 0 1.311696 -2.145194 -0.191371 15 1 0 1.311981 2.145026 -0.191669 16 1 0 0.814314 -1.299833 1.331245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5150657 4.0713766 2.4594707 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6373730797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=19751055. SCF Done: E(RB3LYP) = -234.556982958 A.U. after 13 cycles Convg = 0.1606D-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 -0.000083686 -0.000000790 -0.000067747 2 1 0.000010159 0.000000835 -0.000006970 3 6 0.000003201 0.000044467 0.000007686 4 1 0.000018361 0.000002675 0.000017120 5 6 0.000008634 -0.000038448 0.000045237 6 1 0.000008421 -0.000031377 -0.000020195 7 1 0.000003582 0.000026345 -0.000015720 8 1 0.000003495 -0.000003920 0.000015094 9 6 0.000084068 -0.000000817 0.000068128 10 1 -0.000010142 0.000000834 0.000006895 11 6 -0.000009444 -0.000038649 -0.000045366 12 1 -0.000003388 -0.000003797 -0.000014939 13 6 -0.000002548 0.000044999 -0.000008079 14 1 -0.000003563 0.000026396 0.000015731 15 1 -0.000008416 -0.000031338 0.000020170 16 1 -0.000018733 0.000002585 -0.000017044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084068 RMS 0.000029444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072256 RMS 0.000022266 Search for a saddle point. Step number 10 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 Eigenvalues --- -0.01719 0.00407 0.01605 0.01733 0.01743 Eigenvalues --- 0.01971 0.02072 0.02107 0.02227 0.02538 Eigenvalues --- 0.02545 0.02671 0.02976 0.03047 0.03052 Eigenvalues --- 0.04886 0.09190 0.12980 0.13188 0.13919 Eigenvalues --- 0.14293 0.14359 0.14995 0.15246 0.15252 Eigenvalues --- 0.15569 0.15757 0.18655 0.32051 0.32280 Eigenvalues --- 0.32694 0.32952 0.33535 0.34854 0.35643 Eigenvalues --- 0.36477 0.36485 0.37149 0.43415 0.43752 Eigenvalues --- 0.45471 0.458211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R19 R23 R12 R21 1 0.37974 -0.37782 0.24461 0.24460 -0.24397 R22 R10 R6 R18 R4 1 -0.24396 0.16760 0.16756 -0.16643 -0.16638 RFO step: Lambda0=3.335978386D-10 Lambda=-1.89884372D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033768 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R2 2.65965 0.00006 0.00000 0.00015 0.00015 2.65980 R3 2.65966 0.00007 0.00000 0.00012 0.00012 2.65978 R4 5.05549 0.00002 0.00000 0.00050 0.00050 5.05599 R5 5.30453 0.00001 0.00000 0.00009 0.00009 5.30462 R6 5.05536 0.00003 0.00000 0.00083 0.00083 5.05620 R7 5.30447 0.00001 0.00000 0.00035 0.00035 5.30482 R8 2.05707 0.00002 0.00000 0.00006 0.00006 2.05714 R9 2.05950 0.00003 0.00000 0.00008 0.00008 2.05957 R10 5.05537 0.00003 0.00000 0.00082 0.00082 5.05619 R11 3.71796 -0.00001 0.00000 0.00062 0.00062 3.71858 R12 4.62095 -0.00001 0.00000 0.00021 0.00021 4.62116 R13 4.48567 -0.00001 0.00000 -0.00027 -0.00027 4.48539 R14 5.30446 0.00001 0.00000 0.00035 0.00035 5.30481 R15 4.48566 -0.00001 0.00000 -0.00026 -0.00026 4.48540 R16 2.05948 0.00004 0.00000 0.00010 0.00010 2.05958 R17 2.05708 0.00001 0.00000 0.00003 0.00003 2.05711 R18 5.05548 0.00002 0.00000 0.00052 0.00052 5.05600 R19 3.71785 -0.00001 0.00000 0.00083 0.00083 3.71868 R20 4.48520 0.00001 0.00000 0.00073 0.00073 4.48594 R21 4.62107 -0.00002 0.00000 -0.00009 -0.00009 4.62098 R22 4.62107 -0.00002 0.00000 -0.00009 -0.00009 4.62098 R23 4.62095 -0.00001 0.00000 0.00021 0.00021 4.62116 R24 5.30452 0.00001 0.00000 0.00010 0.00010 5.30462 R25 4.48520 0.00001 0.00000 0.00073 0.00073 4.48593 R26 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R27 2.65966 0.00007 0.00000 0.00012 0.00012 2.65978 R28 2.65965 0.00006 0.00000 0.00015 0.00015 2.65980 R29 2.05708 0.00001 0.00000 0.00003 0.00003 2.05711 R30 2.05948 0.00004 0.00000 0.00010 0.00010 2.05958 R31 2.05950 0.00003 0.00000 0.00008 0.00008 2.05957 R32 2.05707 0.00003 0.00000 0.00006 0.00006 2.05714 A1 2.05315 0.00000 0.00000 -0.00003 -0.00003 2.05312 A2 2.05314 0.00001 0.00000 -0.00001 -0.00001 2.05313 A3 2.09366 -0.00001 0.00000 -0.00003 -0.00003 2.09364 A4 2.05884 0.00000 0.00000 0.00012 0.00012 2.05896 A5 2.06380 0.00001 0.00000 0.00017 0.00017 2.06397 A6 1.96336 0.00000 0.00000 0.00010 0.00010 1.96346 A7 2.06380 0.00001 0.00000 0.00019 0.00019 2.06399 A8 2.05881 0.00001 0.00000 0.00017 0.00017 2.05898 A9 1.96335 0.00000 0.00000 0.00011 0.00011 1.96346 A10 2.05314 0.00001 0.00000 -0.00001 -0.00001 2.05313 A11 2.05315 0.00000 0.00000 -0.00003 -0.00003 2.05312 A12 2.09367 -0.00001 0.00000 -0.00003 -0.00003 2.09364 A13 2.05882 0.00001 0.00000 0.00017 0.00017 2.05898 A14 2.06380 0.00001 0.00000 0.00019 0.00019 2.06398 A15 1.96335 0.00000 0.00000 0.00011 0.00011 1.96346 A16 2.06380 0.00001 0.00000 0.00017 0.00017 2.06397 A17 2.05884 0.00000 0.00000 0.00012 0.00012 2.05896 A18 1.96335 0.00000 0.00000 0.00011 0.00011 1.96346 D1 2.85521 0.00001 0.00000 0.00050 0.00050 2.85571 D2 0.39471 0.00000 0.00000 -0.00014 -0.00014 0.39457 D3 -0.72313 0.00002 0.00000 0.00035 0.00035 -0.72278 D4 3.09956 0.00000 0.00000 -0.00029 -0.00029 3.09927 D5 -0.39478 0.00001 0.00000 0.00027 0.00027 -0.39451 D6 -2.85524 -0.00001 0.00000 -0.00047 -0.00047 -2.85571 D7 -3.09963 0.00000 0.00000 0.00043 0.00043 -3.09920 D8 0.72310 -0.00002 0.00000 -0.00031 -0.00031 0.72278 D9 -2.85524 -0.00001 0.00000 -0.00047 -0.00047 -2.85571 D10 -0.39478 0.00001 0.00000 0.00027 0.00027 -0.39451 D11 0.72310 -0.00002 0.00000 -0.00031 -0.00031 0.72279 D12 -3.09963 0.00000 0.00000 0.00042 0.00042 -3.09920 D13 0.39471 0.00000 0.00000 -0.00014 -0.00014 0.39457 D14 2.85521 0.00001 0.00000 0.00050 0.00050 2.85571 D15 3.09956 0.00000 0.00000 -0.00029 -0.00029 3.09926 D16 -0.72313 0.00002 0.00000 0.00035 0.00035 -0.72278 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000835 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-9.477886D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4074 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.4074 -DE/DX = 0.0001 ! ! R4 R(1,11) 2.6753 -DE/DX = 0.0 ! ! R5 R(1,12) 2.807 -DE/DX = 0.0 ! ! R6 R(1,13) 2.6752 -DE/DX = 0.0 ! ! R7 R(1,16) 2.807 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0886 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0898 -DE/DX = 0.0 ! ! R10 R(3,9) 2.6752 -DE/DX = 0.0 ! ! R11 R(3,13) 1.9675 -DE/DX = 0.0 ! ! R12 R(3,14) 2.4453 -DE/DX = 0.0 ! ! R13 R(3,16) 2.3737 -DE/DX = 0.0 ! ! R14 R(4,9) 2.807 -DE/DX = 0.0 ! ! R15 R(4,13) 2.3737 -DE/DX = 0.0 ! ! R16 R(5,6) 1.0898 -DE/DX = 0.0 ! ! R17 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R18 R(5,9) 2.6752 -DE/DX = 0.0 ! ! R19 R(5,11) 1.9674 -DE/DX = 0.0 ! ! R20 R(5,12) 2.3735 -DE/DX = 0.0 ! ! R21 R(5,15) 2.4454 -DE/DX = 0.0 ! ! R22 R(6,11) 2.4454 -DE/DX = 0.0 ! ! R23 R(7,13) 2.4453 -DE/DX = 0.0 ! ! R24 R(8,9) 2.807 -DE/DX = 0.0 ! ! R25 R(8,11) 2.3735 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R27 R(9,11) 1.4074 -DE/DX = 0.0001 ! ! R28 R(9,13) 1.4074 -DE/DX = 0.0001 ! ! R29 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R30 R(11,15) 1.0898 -DE/DX = 0.0 ! ! R31 R(13,14) 1.0898 -DE/DX = 0.0 ! ! R32 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6367 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.6363 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.9581 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9627 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.2472 -DE/DX = 0.0 ! ! A6 A(4,3,7) 112.492 -DE/DX = 0.0 ! ! A7 A(1,5,6) 118.2469 -DE/DX = 0.0 ! ! A8 A(1,5,8) 117.9613 -DE/DX = 0.0 ! ! A9 A(6,5,8) 112.4919 -DE/DX = 0.0 ! ! A10 A(10,9,11) 117.6362 -DE/DX = 0.0 ! ! A11 A(10,9,13) 117.6366 -DE/DX = 0.0 ! ! A12 A(11,9,13) 119.9582 -DE/DX = 0.0 ! ! A13 A(9,11,12) 117.9614 -DE/DX = 0.0 ! ! A14 A(9,11,15) 118.247 -DE/DX = 0.0 ! ! A15 A(12,11,15) 112.4919 -DE/DX = 0.0 ! ! A16 A(9,13,14) 118.2471 -DE/DX = 0.0 ! ! A17 A(9,13,16) 117.9627 -DE/DX = 0.0 ! ! A18 A(14,13,16) 112.4919 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 163.5914 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 22.6151 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -41.4322 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 177.5915 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -22.6194 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) -163.5932 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -177.5958 -DE/DX = 0.0 ! ! D8 D(3,1,5,8) 41.4304 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -163.5933 -DE/DX = 0.0 ! ! D10 D(10,9,11,15) -22.6193 -DE/DX = 0.0 ! ! D11 D(13,9,11,12) 41.4303 -DE/DX = 0.0 ! ! D12 D(13,9,11,15) -177.5957 -DE/DX = 0.0 ! ! D13 D(10,9,13,14) 22.6152 -DE/DX = 0.0 ! ! D14 D(10,9,13,16) 163.5912 -DE/DX = 0.0 ! ! D15 D(11,9,13,14) 177.5915 -DE/DX = 0.0 ! ! D16 D(11,9,13,16) -41.4325 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423089 0.000014 -0.301692 2 1 0 -1.785366 0.000088 -1.330280 3 6 0 -0.957337 1.218588 0.226518 4 1 0 -0.852757 1.299792 1.306991 5 6 0 -0.957310 -1.218635 0.226324 6 1 0 -1.305750 -2.145098 -0.229730 7 1 0 -1.305742 2.145123 -0.229435 8 1 0 -0.852705 -1.299975 1.306791 9 6 0 1.423034 0.000065 0.301641 10 1 0 1.785309 0.000155 1.330231 11 6 0 0.957303 -1.218603 -0.226373 12 1 0 0.852702 -1.299951 -1.306840 13 6 0 0.957238 1.218621 -0.226571 14 1 0 1.305609 2.145169 0.229382 15 1 0 1.305776 -2.145051 0.229686 16 1 0 0.852660 1.299821 -1.307045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090522 0.000000 3 C 1.407428 2.143361 0.000000 4 H 2.145358 3.084508 1.088555 0.000000 5 C 1.407429 2.143358 2.437223 2.742489 0.000000 6 H 2.149524 2.458265 3.412321 3.799208 1.089830 7 H 2.149531 2.458267 1.089838 1.811183 3.412329 8 H 2.145350 3.084504 2.742462 2.599767 1.088562 9 C 2.909369 3.599583 2.675184 2.806999 2.675246 10 H 3.599581 4.452868 3.197634 2.940915 3.197814 11 C 2.675251 3.197820 3.132229 3.459744 1.967404 12 H 2.807037 2.941098 3.459837 4.061941 2.373467 13 C 2.675183 3.197636 1.967458 2.373707 3.132224 14 H 3.511342 4.072842 2.445299 2.556256 4.054132 15 H 3.511463 4.073116 4.054104 4.205567 2.445366 16 H 2.807003 2.940923 2.373712 3.121159 3.459744 6 7 8 9 10 6 H 0.000000 7 H 4.290221 0.000000 8 H 1.811182 3.799202 0.000000 9 C 3.511459 3.511344 2.807031 0.000000 10 H 4.073111 4.072841 2.941089 1.090522 0.000000 11 C 2.445366 4.054138 2.373467 1.407429 2.143357 12 H 2.556043 4.205737 3.120814 2.145351 3.084505 13 C 4.054100 2.445301 3.459830 1.407427 2.143360 14 H 5.043448 2.651352 4.205728 2.149530 2.458264 15 H 2.651628 5.043453 2.556042 2.149524 2.458264 16 H 4.205569 2.556263 4.061939 2.145358 3.084507 11 12 13 14 15 11 C 0.000000 12 H 1.088562 0.000000 13 C 2.437223 2.742464 0.000000 14 H 3.412329 3.799204 1.089838 0.000000 15 H 1.089830 1.811182 3.412322 4.290220 0.000000 16 H 2.742491 2.599772 1.088556 1.811183 3.799210 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 -1.431227 0.000030 0.260187 2 1 0 -1.823241 -0.000034 1.277814 3 6 0 -0.950355 -1.218556 -0.254266 4 1 0 -0.814423 -1.299762 -1.331244 5 6 0 -0.950270 1.218667 -0.254071 6 1 0 -1.311792 2.145140 0.191665 7 1 0 -1.311885 -2.145082 0.191369 8 1 0 -0.814311 1.300004 -1.331042 9 6 0 1.431226 -0.000094 -0.260187 10 1 0 1.823237 -0.000193 -1.277815 11 6 0 0.950379 1.218587 0.254071 12 1 0 0.814428 1.299938 1.331042 13 6 0 0.950247 -1.218637 0.254267 14 1 0 1.311696 -2.145194 -0.191371 15 1 0 1.311981 2.145026 -0.191669 16 1 0 0.814314 -1.299833 1.331245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5150657 4.0713766 2.4594707 ********************************************************************** 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 -- -10.18654 -10.18654 -10.18653 -10.18652 -10.16934 Alpha occ. eigenvalues -- -10.16934 -0.80659 -0.74817 -0.69944 -0.62960 Alpha occ. eigenvalues -- -0.55617 -0.54153 -0.46976 -0.44895 -0.43223 Alpha occ. eigenvalues -- -0.40025 -0.37180 -0.36426 -0.35735 -0.34740 Alpha occ. eigenvalues -- -0.33446 -0.26419 -0.19347 Alpha virt. eigenvalues -- -0.01122 0.06357 0.10946 0.11179 0.13038 Alpha virt. eigenvalues -- 0.14653 0.15203 0.15431 0.18924 0.19153 Alpha virt. eigenvalues -- 0.19793 0.19917 0.22334 0.30420 0.31677 Alpha virt. eigenvalues -- 0.35234 0.35284 0.50256 0.51130 0.51632 Alpha virt. eigenvalues -- 0.52407 0.57508 0.57623 0.60943 0.62538 Alpha virt. eigenvalues -- 0.63432 0.64912 0.66896 0.74340 0.74752 Alpha virt. eigenvalues -- 0.79555 0.80642 0.81031 0.83901 0.85959 Alpha virt. eigenvalues -- 0.86130 0.87830 0.90601 0.93797 0.94173 Alpha virt. eigenvalues -- 0.94237 0.96058 0.97656 1.04809 1.16484 Alpha virt. eigenvalues -- 1.17998 1.22309 1.24493 1.37522 1.39591 Alpha virt. eigenvalues -- 1.40561 1.52929 1.56356 1.58498 1.71487 Alpha virt. eigenvalues -- 1.73399 1.74579 1.80045 1.80935 1.89213 Alpha virt. eigenvalues -- 1.95326 2.01564 2.04016 2.08522 2.08593 Alpha virt. eigenvalues -- 2.09180 2.24247 2.24546 2.26425 2.27463 Alpha virt. eigenvalues -- 2.28718 2.29599 2.31002 2.47307 2.51655 Alpha virt. eigenvalues -- 2.58646 2.59411 2.76201 2.79162 2.81330 Alpha virt. eigenvalues -- 2.84727 4.14474 4.25296 4.26657 4.42187 Alpha virt. eigenvalues -- 4.42279 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831611 0.377867 0.552903 -0.033095 0.552900 -0.028099 2 H 0.377867 0.616940 -0.053277 0.005621 -0.053279 -0.007274 3 C 0.552903 -0.053277 5.092059 0.375409 -0.047611 0.005480 4 H -0.033095 0.005621 0.375409 0.575629 -0.008056 -0.000122 5 C 0.552900 -0.053279 -0.047611 -0.008056 5.092066 0.359570 6 H -0.028099 -0.007274 0.005480 -0.000122 0.359570 0.577361 7 H -0.028098 -0.007274 0.359566 -0.041731 0.005480 -0.000204 8 H -0.033094 0.005621 -0.008055 0.004810 0.375408 -0.041730 9 C -0.055313 -0.000547 -0.040079 -0.007667 -0.040081 0.002174 10 H -0.000547 0.000027 -0.001121 0.001524 -0.001120 -0.000048 11 C -0.040081 -0.001120 -0.021655 -0.000151 0.148800 -0.009381 12 H -0.007669 0.001523 -0.000150 0.000066 -0.023425 -0.002092 13 C -0.040079 -0.001121 0.148781 -0.023413 -0.021655 0.000565 14 H 0.002173 -0.000048 -0.009382 -0.002090 0.000565 -0.000002 15 H 0.002174 -0.000048 0.000565 -0.000044 -0.009381 -0.000788 16 H -0.007667 0.001524 -0.023412 0.002411 -0.000151 -0.000044 7 8 9 10 11 12 1 C -0.028098 -0.033094 -0.055313 -0.000547 -0.040081 -0.007669 2 H -0.007274 0.005621 -0.000547 0.000027 -0.001120 0.001523 3 C 0.359566 -0.008055 -0.040079 -0.001121 -0.021655 -0.000150 4 H -0.041731 0.004810 -0.007667 0.001524 -0.000151 0.000066 5 C 0.005480 0.375408 -0.040081 -0.001120 0.148800 -0.023425 6 H -0.000204 -0.041730 0.002174 -0.000048 -0.009381 -0.002092 7 H 0.577364 -0.000122 0.002173 -0.000048 0.000565 -0.000044 8 H -0.000122 0.575641 -0.007669 0.001523 -0.023425 0.002413 9 C 0.002173 -0.007669 4.831611 0.377867 0.552900 -0.033094 10 H -0.000048 0.001523 0.377867 0.616940 -0.053279 0.005621 11 C 0.000565 -0.023425 0.552900 -0.053279 5.092065 0.375408 12 H -0.000044 0.002413 -0.033094 0.005621 0.375408 0.575641 13 C -0.009382 -0.000150 0.552903 -0.053278 -0.047611 -0.008055 14 H -0.000790 -0.000044 -0.028098 -0.007274 0.005480 -0.000122 15 H -0.000002 -0.002092 -0.028099 -0.007274 0.359571 -0.041730 16 H -0.002090 0.000066 -0.033095 0.005621 -0.008056 0.004810 13 14 15 16 1 C -0.040079 0.002173 0.002174 -0.007667 2 H -0.001121 -0.000048 -0.000048 0.001524 3 C 0.148781 -0.009382 0.000565 -0.023412 4 H -0.023413 -0.002090 -0.000044 0.002411 5 C -0.021655 0.000565 -0.009381 -0.000151 6 H 0.000565 -0.000002 -0.000788 -0.000044 7 H -0.009382 -0.000790 -0.000002 -0.002090 8 H -0.000150 -0.000044 -0.002092 0.000066 9 C 0.552903 -0.028098 -0.028099 -0.033095 10 H -0.053278 -0.007274 -0.007274 0.005621 11 C -0.047611 0.005480 0.359571 -0.008056 12 H -0.008055 -0.000122 -0.041730 0.004810 13 C 5.092060 0.359566 0.005480 0.375408 14 H 0.359566 0.577364 -0.000204 -0.041731 15 H 0.005480 -0.000204 0.577361 -0.000122 16 H 0.375408 -0.041731 -0.000122 0.575629 Mulliken atomic charges: 1 1 C -0.045886 2 H 0.114866 3 C -0.330019 4 H 0.150898 5 C -0.330029 6 H 0.144633 7 H 0.144637 8 H 0.150899 9 C -0.045886 10 H 0.114866 11 C -0.330028 12 H 0.150899 13 C -0.330019 14 H 0.144637 15 H 0.144633 16 H 0.150898 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068980 3 C -0.034484 5 C -0.034496 9 C 0.068980 11 C -0.034496 13 C -0.034484 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3936 YY= -35.5137 ZZ= -36.3849 XY= 0.0003 XZ= -1.6697 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2962 YY= 2.5837 ZZ= 1.7125 XY= 0.0003 XZ= -1.6697 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0009 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9610 YYYY= -319.8089 ZZZZ= -91.2906 XXXY= 0.0021 XXXZ= -10.2034 YYYX= 0.0005 YYYZ= 0.0004 ZZZX= -1.4114 ZZZY= 0.0001 XXYY= -111.3888 XXZZ= -73.1041 YYZZ= -70.6233 XXYZ= 0.0001 YYXZ= -3.3139 ZZXY= 0.0000 N-N= 2.306373730797D+02 E-N=-1.003410949688D+03 KE= 2.321969227474D+02 1|1|UNPC-CH-LAPTOP-23|FTS|RB3LYP|6-31G(d)|C6H10|LO07|17-Dec-2009|0||# opt=(ts,modredundant,noeigen) b3lyp/6-31g(d) geom=connectivity||chair reopt||0,1|C,-1.4230887458,0.0000140263,-0.3016920668|H,-1.7853661143, 0.0000881977,-1.3302802918|C,-0.957337471,1.2185878188,0.2265182943|H, -0.8527566531,1.2997915872,1.3069911859|C,-0.95730959,-1.2186351677,0. 2263240766|H,-1.3057496444,-2.1450982788,-0.2297298996|H,-1.3057421247 ,2.1451231973,-0.2294345544|H,-0.8527052369,-1.2999750409,1.3067910285 |C,1.4230344388,0.0000654769,0.3016410129|H,1.7853086198,0.0001551872, 1.3302305335|C,0.9573033093,-1.2186026086,-0.226372742|H,0.8527023416, -1.299951098,-1.3068396702|C,0.9572384393,1.2186206598,-0.2265713841|H ,1.3056089611,2.1451687174,0.2293817125|H,1.3057759617,-2.1450513826,0 .2296855769|H,0.8526604285,1.2998205879,-1.3070449522||Version=IA32W-G 09RevA.02|State=1-A|HF=-234.556983|RMSD=1.606e-009|RMSF=2.944e-005|Dip ole=0.0000003,0.0000767,0.|Quadrupole=-3.2624777,1.9209091,1.3415687,- 0.0001001,1.1094968,0.000022|PG=C01 [X(C6H10)]||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 26 minutes 47.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 13:43:27 2009.