Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 32892. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Dec-2015 ****************************************** %chk=H:\Y3 Computational\react_DFT_anti2.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.67072 0.32163 -0.07262 H -0.31136 -0.64778 -0.34832 H -0.32388 1.0452 -0.78047 C -0.1472 0.68346 1.32974 H -0.50656 1.65286 1.60545 H -0.49405 -0.04011 2.03759 C 1.39272 0.69147 1.31652 C 2.07323 1.51499 2.15035 H 1.92537 0.04682 0.64897 H 3.14318 1.52056 2.14116 H 1.54058 2.15964 2.8179 C -2.21065 0.31362 -0.0594 C -2.89116 -0.5099 -0.89323 H -2.74329 0.95827 0.60815 H -3.9611 -0.51547 -0.88405 H -2.35851 -1.15455 -1.56078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(12,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(12,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -30.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 150.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -150.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 30.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 150.0 estimate D2E/DX2 ! ! D17 D(1,4,7,9) -30.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 30.0 estimate D2E/DX2 ! ! D19 D(5,4,7,9) -150.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -90.0 estimate D2E/DX2 ! ! D21 D(6,4,7,9) 90.0 estimate D2E/DX2 ! ! D22 D(4,7,8,10) -179.9999 estimate D2E/DX2 ! ! D23 D(4,7,8,11) 0.0001 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0001 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9999 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -179.9999 estimate D2E/DX2 ! ! D27 D(1,12,13,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670723 0.321627 -0.072618 2 1 0 -0.311364 -0.647778 -0.348325 3 1 0 -0.323880 1.045197 -0.780465 4 6 0 -0.147204 0.683457 1.329739 5 1 0 -0.506563 1.652862 1.605445 6 1 0 -0.494047 -0.040113 2.037586 7 6 0 1.392719 0.691466 1.316516 8 6 0 2.073229 1.514989 2.150352 9 1 0 1.925366 0.046819 0.648972 10 1 0 3.143176 1.520555 2.141163 11 1 0 1.540582 2.159636 2.817897 12 6 0 -2.210645 0.313618 -0.059395 13 6 0 -2.891156 -0.509904 -0.893232 14 1 0 -2.743293 0.958266 0.608149 15 1 0 -3.961102 -0.515468 -0.884046 16 1 0 -2.358509 -1.154552 -1.560777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 2.514809 2.732978 2.732978 1.540000 2.148263 8 C 3.727598 4.075197 3.815302 2.509019 2.640315 9 H 2.708485 2.545589 2.845902 2.272510 3.067328 10 H 4.569910 4.778395 4.558767 3.490808 3.691218 11 H 4.077159 4.619116 4.203143 2.691159 2.432624 12 C 1.540000 2.148263 2.148263 2.514809 2.732978 13 C 2.509019 2.640315 3.003658 3.727598 4.075197 14 H 2.272510 3.067328 2.790944 2.708485 2.545589 15 H 3.490808 3.691219 3.959266 4.569911 4.778395 16 H 2.691159 2.432624 3.096367 4.077159 4.619116 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 3.003658 1.355200 0.000000 9 H 2.790944 1.070000 2.105120 0.000000 10 H 3.959267 2.105120 1.070000 2.425200 0.000000 11 H 3.096367 2.105120 1.070000 3.052261 1.853294 12 C 2.732978 3.875582 4.967682 4.204707 5.912914 13 C 3.815302 4.967682 6.165121 5.087949 7.052906 14 H 2.845902 4.204707 5.087949 4.756972 6.108749 15 H 4.558768 5.912915 7.052906 6.108750 7.985490 16 H 4.203142 5.075264 6.367042 4.967682 7.150460 11 12 13 14 15 11 H 0.000000 12 C 5.075264 0.000000 13 C 6.367042 1.355200 0.000000 14 H 4.967682 1.070000 2.105120 0.000000 15 H 7.150461 2.105120 1.070000 2.425200 0.000000 16 H 6.734948 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604112 -0.413094 -0.239378 2 1 0 -0.705598 -1.284486 0.373219 3 1 0 -0.453884 -0.707971 -1.256914 4 6 0 0.604112 0.413094 0.239379 5 1 0 0.705598 1.284486 -0.373219 6 1 0 0.453884 0.707971 1.256915 7 6 0 1.882488 -0.439272 0.135328 8 6 0 3.077006 0.156562 -0.098496 9 1 0 1.827576 -1.501943 0.247649 10 1 0 3.965228 -0.435667 -0.170793 11 1 0 3.131918 1.219232 -0.210816 12 6 0 -1.882488 0.439273 -0.135328 13 6 0 -3.077006 -0.156562 0.098496 14 1 0 -1.827576 1.501943 -0.247648 15 1 0 -3.965229 0.435667 0.170790 16 1 0 -3.131918 -1.219232 0.210816 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753044 1.3077883 1.2564107 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458800359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.22D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.599177126 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0097 ********************************************************************** 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 -- -10.18607 -10.18607 -10.18075 -10.18055 -10.17196 Alpha occ. eigenvalues -- -10.17196 -0.80587 -0.76201 -0.70768 -0.62286 Alpha occ. eigenvalues -- -0.56725 -0.54899 -0.46907 -0.46063 -0.44177 Alpha occ. eigenvalues -- -0.40916 -0.39684 -0.37495 -0.35732 -0.34881 Alpha occ. eigenvalues -- -0.31846 -0.24830 -0.24577 Alpha virt. eigenvalues -- 0.01286 0.02505 0.11954 0.12011 0.12620 Alpha virt. eigenvalues -- 0.14373 0.15370 0.16414 0.18386 0.20397 Alpha virt. eigenvalues -- 0.20660 0.21263 0.25689 0.27770 0.30865 Alpha virt. eigenvalues -- 0.34836 0.35135 0.48764 0.52471 0.55100 Alpha virt. eigenvalues -- 0.55217 0.56669 0.58289 0.60430 0.61279 Alpha virt. eigenvalues -- 0.66264 0.67265 0.67594 0.67941 0.68919 Alpha virt. eigenvalues -- 0.75273 0.76727 0.80544 0.86024 0.86687 Alpha virt. eigenvalues -- 0.88862 0.89190 0.91815 0.92082 0.95239 Alpha virt. eigenvalues -- 0.95300 0.96747 0.97732 0.99877 1.11643 Alpha virt. eigenvalues -- 1.13356 1.15420 1.25436 1.26381 1.28132 Alpha virt. eigenvalues -- 1.38461 1.46087 1.48577 1.62678 1.66814 Alpha virt. eigenvalues -- 1.67992 1.70228 1.78093 1.85879 1.91936 Alpha virt. eigenvalues -- 1.92074 1.98354 1.99817 2.00055 2.05765 Alpha virt. eigenvalues -- 2.12046 2.14738 2.19318 2.22679 2.24856 Alpha virt. eigenvalues -- 2.30256 2.35778 2.43576 2.44578 2.53152 Alpha virt. eigenvalues -- 2.56854 2.60529 2.75291 2.77513 2.83231 Alpha virt. eigenvalues -- 2.90679 4.10790 4.11429 4.20350 4.26123 Alpha virt. eigenvalues -- 4.36672 4.53350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031655 0.377802 0.372405 0.362260 -0.037967 -0.041513 2 H 0.377802 0.578381 -0.035329 -0.037967 0.005401 -0.005416 3 H 0.372405 -0.035329 0.577873 -0.041513 -0.005416 0.006194 4 C 0.362260 -0.037967 -0.041513 5.031655 0.377802 0.372405 5 H -0.037967 0.005401 -0.005416 0.377802 0.578381 -0.035329 6 H -0.041513 -0.005416 0.006194 0.372405 -0.035329 0.577873 7 C -0.038625 -0.003074 -0.000012 0.377940 -0.034870 -0.033956 8 C 0.001558 0.000159 0.000419 -0.033288 -0.007286 -0.003729 9 H -0.002554 0.003715 0.000289 -0.055472 0.004393 0.001676 10 H -0.000160 0.000007 -0.000020 0.004976 0.000090 -0.000198 11 H 0.000262 0.000008 0.000017 -0.013363 0.005352 0.000691 12 C 0.377940 -0.034870 -0.033956 -0.038625 -0.003074 -0.000012 13 C -0.033288 -0.007286 -0.003729 0.001558 0.000159 0.000419 14 H -0.055472 0.004393 0.001676 -0.002554 0.003715 0.000289 15 H 0.004976 0.000090 -0.000198 -0.000160 0.000007 -0.000020 16 H -0.013363 0.005352 0.000691 0.000262 0.000008 0.000017 7 8 9 10 11 12 1 C -0.038625 0.001558 -0.002554 -0.000160 0.000262 0.377940 2 H -0.003074 0.000159 0.003715 0.000007 0.000008 -0.034870 3 H -0.000012 0.000419 0.000289 -0.000020 0.000017 -0.033956 4 C 0.377940 -0.033288 -0.055472 0.004976 -0.013363 -0.038625 5 H -0.034870 -0.007286 0.004393 0.000090 0.005352 -0.003074 6 H -0.033956 -0.003729 0.001676 -0.000198 0.000691 -0.000012 7 C 4.818158 0.665811 0.371782 -0.026203 -0.035936 0.003841 8 C 0.665811 5.025697 -0.047890 0.366151 0.371992 -0.000124 9 H 0.371782 -0.047890 0.596771 -0.007368 0.006091 0.000162 10 H -0.026203 0.366151 -0.007368 0.567926 -0.042054 0.000002 11 H -0.035936 0.371992 0.006091 -0.042054 0.571162 -0.000002 12 C 0.003841 -0.000124 0.000162 0.000002 -0.000002 4.818158 13 C -0.000124 0.000002 -0.000007 0.000000 0.000000 0.665811 14 H 0.000162 -0.000007 0.000012 0.000000 0.000001 0.371782 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.026203 16 H -0.000002 0.000000 0.000001 0.000000 0.000000 -0.035936 13 14 15 16 1 C -0.033288 -0.055472 0.004976 -0.013363 2 H -0.007286 0.004393 0.000090 0.005352 3 H -0.003729 0.001676 -0.000198 0.000691 4 C 0.001558 -0.002554 -0.000160 0.000262 5 H 0.000159 0.003715 0.000007 0.000008 6 H 0.000419 0.000289 -0.000020 0.000017 7 C -0.000124 0.000162 0.000002 -0.000002 8 C 0.000002 -0.000007 0.000000 0.000000 9 H -0.000007 0.000012 0.000000 0.000001 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000001 0.000000 0.000000 12 C 0.665811 0.371782 -0.026203 -0.035936 13 C 5.025697 -0.047890 0.366151 0.371992 14 H -0.047890 0.596771 -0.007368 0.006091 15 H 0.366151 -0.007368 0.567926 -0.042054 16 H 0.371992 0.006091 -0.042054 0.571162 Mulliken charges: 1 1 C -0.305917 2 H 0.148633 3 H 0.160610 4 C -0.305917 5 H 0.148633 6 H 0.160610 7 C -0.064893 8 C -0.339463 9 H 0.128401 10 H 0.136851 11 H 0.135779 12 C -0.064893 13 C -0.339463 14 H 0.128401 15 H 0.136851 16 H 0.135779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003326 4 C 0.003326 7 C 0.063508 8 C -0.066833 12 C 0.063508 13 C -0.066833 Electronic spatial extent (au): = 946.8094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9774 YY= -35.4603 ZZ= -40.3868 XY= -0.2367 XZ= -0.5396 YZ= -0.6577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7026 YY= 2.8146 ZZ= -2.1120 XY= -0.2367 XZ= -0.5396 YZ= -0.6577 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.5925 YYYY= -109.2446 ZZZZ= -62.1266 XXXY= -11.8833 XXXZ= -13.8300 YYYX= 0.1158 YYYZ= -2.7415 ZZZX= 0.8053 ZZZY= 0.7731 XXYY= -192.6755 XXZZ= -221.7279 YYZZ= -29.9495 XXYZ= -2.7468 YYXZ= -0.6442 ZZXY= 1.0047 N-N= 2.109458800359D+02 E-N=-9.640083862815D+02 KE= 2.323538781058D+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 -0.036597159 0.010974667 0.032089024 2 1 0.005793090 -0.014674997 -0.007839046 3 1 0.008282263 0.011941410 -0.012954669 4 6 0.036597161 -0.010974722 -0.032088944 5 1 -0.005793083 0.014674986 0.007839038 6 1 -0.008282284 -0.011941412 0.012954664 7 6 -0.010896231 0.032826824 0.036384728 8 6 -0.012685095 -0.026488519 -0.028248701 9 1 0.003797945 -0.009816415 -0.008669910 10 1 0.012106919 0.003248519 0.003688865 11 1 -0.002332120 0.008994415 0.008617814 12 6 0.010896238 -0.032826841 -0.036384698 13 6 0.012685093 0.026488662 0.028248553 14 1 -0.003797944 0.009816456 0.008669864 15 1 -0.012106916 -0.003248614 -0.003688771 16 1 0.002332122 -0.008994419 -0.008617813 ------------------------------------------------------------------- Cartesian Forces: Max 0.036597161 RMS 0.018116402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019927711 RMS 0.008181449 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.46492983D-02 EMin= 2.36824063D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04351800 RMS(Int)= 0.00118132 Iteration 2 RMS(Cart)= 0.00142670 RMS(Int)= 0.00015221 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00015221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01726 0.00000 0.04460 0.04460 2.06661 R2 2.02201 0.01933 0.00000 0.04996 0.04996 2.07197 R3 2.91018 0.00481 0.00000 0.01604 0.01604 2.92622 R4 2.91018 -0.01006 0.00000 -0.03356 -0.03356 2.87662 R5 2.02201 0.01726 0.00000 0.04460 0.04460 2.06661 R6 2.02201 0.01933 0.00000 0.04996 0.04996 2.07197 R7 2.91018 -0.01006 0.00000 -0.03356 -0.03356 2.87662 R8 2.56096 -0.01993 0.00000 -0.03597 -0.03597 2.52498 R9 2.02201 0.01321 0.00000 0.03415 0.03415 2.05616 R10 2.02201 0.01209 0.00000 0.03125 0.03125 2.05326 R11 2.02201 0.01196 0.00000 0.03090 0.03090 2.05291 R12 2.56096 -0.01993 0.00000 -0.03597 -0.03597 2.52498 R13 2.02201 0.01321 0.00000 0.03415 0.03415 2.05616 R14 2.02201 0.01209 0.00000 0.03125 0.03125 2.05326 R15 2.02201 0.01196 0.00000 0.03090 0.03090 2.05291 A1 1.91063 0.00001 0.00000 -0.02676 -0.02700 1.88363 A2 1.91063 -0.00147 0.00000 0.00085 0.00075 1.91138 A3 1.91063 -0.00429 0.00000 -0.01742 -0.01787 1.89276 A4 1.91063 -0.00354 0.00000 -0.01288 -0.01325 1.89739 A5 1.91063 -0.00224 0.00000 -0.00109 -0.00132 1.90931 A6 1.91063 0.01153 0.00000 0.05730 0.05699 1.96762 A7 1.91063 -0.00147 0.00000 0.00085 0.00075 1.91138 A8 1.91063 -0.00354 0.00000 -0.01288 -0.01325 1.89739 A9 1.91063 0.01153 0.00000 0.05730 0.05699 1.96762 A10 1.91063 0.00001 0.00000 -0.02676 -0.02700 1.88363 A11 1.91063 -0.00429 0.00000 -0.01742 -0.01787 1.89276 A12 1.91063 -0.00224 0.00000 -0.00109 -0.00132 1.90931 A13 2.09440 0.01517 0.00000 0.06464 0.06464 2.15904 A14 2.09440 -0.01084 0.00000 -0.05094 -0.05094 2.04346 A15 2.09440 -0.00433 0.00000 -0.01371 -0.01371 2.08069 A16 2.09440 0.00384 0.00000 0.02200 0.02200 2.11640 A17 2.09440 0.00230 0.00000 0.01318 0.01318 2.10758 A18 2.09440 -0.00615 0.00000 -0.03519 -0.03519 2.05921 A19 2.09440 0.01517 0.00000 0.06464 0.06464 2.15904 A20 2.09440 -0.01084 0.00000 -0.05094 -0.05094 2.04346 A21 2.09440 -0.00433 0.00000 -0.01371 -0.01371 2.08069 A22 2.09440 0.00384 0.00000 0.02200 0.02200 2.11640 A23 2.09440 0.00230 0.00000 0.01318 0.01318 2.10758 A24 2.09440 -0.00615 0.00000 -0.03519 -0.03519 2.05921 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00305 0.00000 -0.04014 -0.04022 -1.08742 D3 1.04720 -0.00091 0.00000 -0.01427 -0.01451 1.03269 D4 1.04720 0.00305 0.00000 0.04014 0.04022 1.08742 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00215 0.00000 0.02587 0.02571 -1.02149 D7 -1.04720 0.00091 0.00000 0.01427 0.01451 -1.03269 D8 1.04720 -0.00215 0.00000 -0.02587 -0.02571 1.02149 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -0.52360 0.00296 0.00000 0.06768 0.06755 -0.45605 D11 2.61799 0.00300 0.00000 0.06947 0.06932 2.68732 D12 1.57080 -0.00103 0.00000 0.02357 0.02351 1.59430 D13 -1.57080 -0.00098 0.00000 0.02536 0.02528 -1.54552 D14 -2.61799 0.00032 0.00000 0.04222 0.04244 -2.57556 D15 0.52360 0.00037 0.00000 0.04401 0.04421 0.56781 D16 2.61799 -0.00032 0.00000 -0.04222 -0.04244 2.57556 D17 -0.52360 -0.00037 0.00000 -0.04401 -0.04421 -0.56781 D18 0.52360 -0.00296 0.00000 -0.06768 -0.06755 0.45605 D19 -2.61799 -0.00300 0.00000 -0.06947 -0.06932 -2.68732 D20 -1.57080 0.00103 0.00000 -0.02357 -0.02351 -1.59430 D21 1.57080 0.00098 0.00000 -0.02536 -0.02528 1.54552 D22 -3.14159 -0.00035 0.00000 -0.00868 -0.00869 3.13291 D23 0.00000 -0.00040 0.00000 -0.00994 -0.00995 -0.00995 D24 0.00000 -0.00030 0.00000 -0.00689 -0.00688 -0.00688 D25 -3.14159 -0.00035 0.00000 -0.00815 -0.00814 3.13345 D26 -3.14159 0.00035 0.00000 0.00867 0.00868 -3.13291 D27 0.00000 0.00040 0.00000 0.00994 0.00995 0.00995 D28 0.00000 0.00030 0.00000 0.00688 0.00687 0.00688 D29 3.14159 0.00035 0.00000 0.00815 0.00814 -3.13345 Item Value Threshold Converged? Maximum Force 0.019928 0.000450 NO RMS Force 0.008181 0.000300 NO Maximum Displacement 0.106154 0.001800 NO RMS Displacement 0.042924 0.001200 NO Predicted change in Energy=-7.921251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689734 0.334490 -0.073138 2 1 0 -0.309238 -0.638836 -0.395353 3 1 0 -0.332982 1.088617 -0.784613 4 6 0 -0.128193 0.670594 1.330259 5 1 0 -0.508689 1.643920 1.652473 6 1 0 -0.484945 -0.083532 2.041734 7 6 0 1.393129 0.714178 1.360250 8 6 0 2.096085 1.525768 2.155554 9 1 0 1.921342 0.038328 0.690833 10 1 0 3.182581 1.518261 2.150165 11 1 0 1.594428 2.215810 2.828116 12 6 0 -2.211056 0.290907 -0.103130 13 6 0 -2.914012 -0.520684 -0.898433 14 1 0 -2.739268 0.966756 0.566287 15 1 0 -4.000508 -0.513176 -0.893045 16 1 0 -2.412354 -1.210726 -1.570995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093601 0.000000 3 H 1.096438 1.770927 0.000000 4 C 1.548489 2.173734 2.165494 0.000000 5 H 2.173734 3.073166 2.505719 1.093601 0.000000 6 H 2.165494 2.505719 3.063538 1.096438 1.770927 7 C 2.556773 2.794789 2.778508 1.522242 2.136990 8 C 3.761250 4.120463 3.838756 2.521873 2.655540 9 H 2.736618 2.571738 2.891717 2.238128 3.067202 10 H 4.619439 4.829652 4.599642 3.514543 3.726790 11 H 4.144157 4.707834 4.247032 2.756572 2.476346 12 C 1.522242 2.136990 2.151261 2.556773 2.794789 13 C 2.521873 2.655540 3.043767 3.761250 4.120463 14 H 2.238128 3.067202 2.762245 2.736618 2.571738 15 H 3.514543 3.726790 4.003529 4.619439 4.829652 16 H 2.756572 2.476346 3.198306 4.144157 4.707834 6 7 8 9 10 6 H 0.000000 7 C 2.151261 0.000000 8 C 3.043767 1.336163 0.000000 9 H 2.762245 1.088072 2.094856 0.000000 10 H 4.003529 2.114865 1.086536 2.431168 0.000000 11 H 3.198306 2.109514 1.086351 3.068595 1.862371 12 C 2.778508 3.912901 5.017768 4.215553 5.972861 13 C 3.838756 5.017768 6.214167 5.120440 7.114752 14 H 2.891717 4.215553 5.120440 4.753817 6.154765 15 H 4.599642 5.972861 7.114752 6.154765 8.061305 16 H 4.247032 5.174859 6.457677 5.045485 7.252428 11 12 13 14 15 11 H 0.000000 12 C 5.174859 0.000000 13 C 6.457677 1.336163 0.000000 14 H 5.045486 1.088072 2.094856 0.000000 15 H 7.252428 2.114865 1.086536 2.431168 0.000000 16 H 6.866413 2.109514 1.086351 3.068595 1.862371 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 -0.617990 -0.391894 -0.252907 2 1 0 -0.728854 -1.312721 0.326532 3 1 0 -0.453431 -0.670218 -1.300586 4 6 0 0.617990 0.391894 0.252907 5 1 0 0.728854 1.312721 -0.326532 6 1 0 0.453431 0.670218 1.300586 7 6 0 1.908539 -0.407296 0.138885 8 6 0 3.102105 0.142392 -0.103139 9 1 0 1.836360 -1.485504 0.266000 10 1 0 4.000091 -0.465781 -0.168752 11 1 0 3.201824 1.215255 -0.241631 12 6 0 -1.908539 0.407296 -0.138885 13 6 0 -3.102105 -0.142392 0.103139 14 1 0 -1.836360 1.485504 -0.266000 15 1 0 -4.000091 0.465781 0.168751 16 1 0 -3.201824 -1.215255 0.241631 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0112621 1.2796717 1.2352097 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.0084475927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\react_DFT_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004147 0.000013 0.000637 Ang= -0.48 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607893515 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009365400 0.002837402 0.009162447 2 1 0.002699319 -0.000553684 -0.002732807 3 1 0.001755113 0.000743731 -0.001512842 4 6 0.009365399 -0.002837395 -0.009162461 5 1 -0.002699322 0.000553686 0.002732809 6 1 -0.001755095 -0.000743728 0.001512844 7 6 -0.005904233 0.004895385 0.004490982 8 6 -0.001395638 -0.004072801 -0.005550033 9 1 0.000082067 -0.002475786 -0.000601573 10 1 -0.000011700 0.001121811 0.001629302 11 1 0.001585560 0.001718932 0.001340365 12 6 0.005904228 -0.004895428 -0.004490939 13 6 0.001395632 0.004072810 0.005550025 14 1 -0.000082068 0.002475809 0.000601549 15 1 0.000011699 -0.001121825 -0.001629291 16 1 -0.001585560 -0.001718918 -0.001340377 ------------------------------------------------------------------- Cartesian Forces: Max 0.009365400 RMS 0.003800790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005577981 RMS 0.001793189 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.72D-03 DEPred=-7.92D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 5.0454D-01 8.5440D-01 Trust test= 1.10D+00 RLast= 2.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01238 0.01238 Eigenvalues --- 0.02676 0.02681 0.02681 0.02682 0.03959 Eigenvalues --- 0.03961 0.05164 0.05307 0.09215 0.09248 Eigenvalues --- 0.12767 0.12824 0.14996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.20444 0.21994 Eigenvalues --- 0.22000 0.22753 0.27426 0.28519 0.28873 Eigenvalues --- 0.36875 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38616 Eigenvalues --- 0.53880 0.53930 RFO step: Lambda=-2.78243011D-03 EMin= 2.33644208D-03 Quartic linear search produced a step of 0.26061. Iteration 1 RMS(Cart)= 0.10084305 RMS(Int)= 0.00422945 Iteration 2 RMS(Cart)= 0.00526489 RMS(Int)= 0.00007132 Iteration 3 RMS(Cart)= 0.00001501 RMS(Int)= 0.00007019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06661 0.00224 0.01162 -0.00091 0.01072 2.07732 R2 2.07197 0.00207 0.01302 -0.00246 0.01056 2.08252 R3 2.92622 -0.00394 0.00418 -0.01989 -0.01571 2.91051 R4 2.87662 -0.00558 -0.00875 -0.01768 -0.02643 2.85019 R5 2.06661 0.00224 0.01162 -0.00091 0.01072 2.07732 R6 2.07197 0.00207 0.01302 -0.00246 0.01056 2.08252 R7 2.87662 -0.00558 -0.00875 -0.01768 -0.02643 2.85019 R8 2.52498 -0.00219 -0.00938 0.00164 -0.00774 2.51724 R9 2.05616 0.00195 0.00890 0.00009 0.00899 2.06514 R10 2.05326 -0.00003 0.00814 -0.00589 0.00226 2.05551 R11 2.05291 0.00119 0.00805 -0.00182 0.00623 2.05914 R12 2.52498 -0.00219 -0.00938 0.00164 -0.00774 2.51724 R13 2.05616 0.00195 0.00890 0.00009 0.00899 2.06514 R14 2.05326 -0.00003 0.00814 -0.00589 0.00226 2.05551 R15 2.05291 0.00119 0.00805 -0.00182 0.00623 2.05914 A1 1.88363 -0.00126 -0.00704 -0.02019 -0.02730 1.85633 A2 1.91138 -0.00016 0.00019 0.00041 0.00039 1.91177 A3 1.89276 0.00114 -0.00466 0.02125 0.01641 1.90917 A4 1.89739 0.00020 -0.00345 0.00077 -0.00282 1.89457 A5 1.90931 0.00026 -0.00035 0.00358 0.00319 1.91250 A6 1.96762 -0.00024 0.01485 -0.00664 0.00805 1.97567 A7 1.91138 -0.00016 0.00019 0.00041 0.00039 1.91177 A8 1.89739 0.00020 -0.00345 0.00077 -0.00282 1.89457 A9 1.96762 -0.00024 0.01485 -0.00664 0.00805 1.97567 A10 1.88363 -0.00126 -0.00704 -0.02019 -0.02730 1.85633 A11 1.89276 0.00114 -0.00466 0.02125 0.01641 1.90917 A12 1.90931 0.00026 -0.00035 0.00357 0.00319 1.91250 A13 2.15904 0.00397 0.01685 0.00989 0.02670 2.18574 A14 2.04346 -0.00301 -0.01327 -0.00921 -0.02252 2.02094 A15 2.08069 -0.00096 -0.00357 -0.00071 -0.00432 2.07637 A16 2.11640 0.00101 0.00573 0.00348 0.00921 2.12561 A17 2.10758 0.00197 0.00344 0.01243 0.01586 2.12344 A18 2.05921 -0.00297 -0.00917 -0.01590 -0.02507 2.03414 A19 2.15904 0.00397 0.01685 0.00989 0.02670 2.18574 A20 2.04346 -0.00301 -0.01327 -0.00921 -0.02252 2.02094 A21 2.08069 -0.00096 -0.00357 -0.00071 -0.00432 2.07637 A22 2.11640 0.00101 0.00573 0.00348 0.00921 2.12561 A23 2.10758 0.00197 0.00344 0.01243 0.01586 2.12344 A24 2.05921 -0.00297 -0.00917 -0.01590 -0.02507 2.03414 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.08742 -0.00149 -0.01048 -0.02362 -0.03409 -1.12150 D3 1.03269 -0.00117 -0.00378 -0.02290 -0.02673 1.00596 D4 1.08742 0.00149 0.01048 0.02362 0.03409 1.12150 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.02149 0.00031 0.00670 0.00073 0.00736 -1.01413 D7 -1.03269 0.00117 0.00378 0.02290 0.02673 -1.00596 D8 1.02149 -0.00031 -0.00670 -0.00073 -0.00736 1.01413 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -0.45605 0.00110 0.01760 0.17491 0.19258 -0.26347 D11 2.68732 0.00129 0.01807 0.19063 0.20871 2.89602 D12 1.59430 0.00039 0.00613 0.16483 0.17094 1.76524 D13 -1.54552 0.00058 0.00659 0.18055 0.18707 -1.35845 D14 -2.57556 0.00066 0.01106 0.16391 0.17501 -2.40055 D15 0.56781 0.00086 0.01152 0.17963 0.19113 0.75894 D16 2.57556 -0.00066 -0.01106 -0.16391 -0.17501 2.40055 D17 -0.56781 -0.00086 -0.01152 -0.17963 -0.19113 -0.75894 D18 0.45605 -0.00110 -0.01760 -0.17491 -0.19258 0.26347 D19 -2.68732 -0.00129 -0.01807 -0.19063 -0.20870 -2.89602 D20 -1.59430 -0.00039 -0.00613 -0.16483 -0.17094 -1.76524 D21 1.54552 -0.00058 -0.00659 -0.18055 -0.18706 1.35845 D22 3.13291 -0.00044 -0.00226 -0.02028 -0.02259 3.11032 D23 -0.00995 -0.00031 -0.00259 -0.01485 -0.01749 -0.02744 D24 -0.00688 -0.00023 -0.00179 -0.00423 -0.00598 -0.01285 D25 3.13345 -0.00011 -0.00212 0.00119 -0.00088 3.13257 D26 -3.13291 0.00044 0.00226 0.02028 0.02258 -3.11032 D27 0.00995 0.00031 0.00259 0.01485 0.01749 0.02744 D28 0.00688 0.00023 0.00179 0.00423 0.00598 0.01285 D29 -3.13345 0.00011 0.00212 -0.00119 0.00088 -3.13257 Item Value Threshold Converged? Maximum Force 0.005578 0.000450 NO RMS Force 0.001793 0.000300 NO Maximum Displacement 0.242812 0.001800 NO RMS Displacement 0.101544 0.001200 NO Predicted change in Energy=-2.110774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684023 0.394894 -0.082628 2 1 0 -0.264167 -0.529956 -0.503073 3 1 0 -0.328185 1.217108 -0.724344 4 6 0 -0.133904 0.610191 1.339748 5 1 0 -0.553760 1.535040 1.760193 6 1 0 -0.489742 -0.212023 1.981464 7 6 0 1.372072 0.675606 1.390697 8 6 0 2.079618 1.543314 2.112408 9 1 0 1.900924 -0.069493 0.791185 10 1 0 3.167002 1.521946 2.129640 11 1 0 1.597896 2.309526 2.719202 12 6 0 -2.189999 0.329479 -0.133576 13 6 0 -2.897545 -0.538229 -0.855288 14 1 0 -2.718851 1.074577 0.465936 15 1 0 -3.984929 -0.516861 -0.872520 16 1 0 -2.415823 -1.304441 -1.462082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099272 0.000000 3 H 1.102024 1.762183 0.000000 4 C 1.540175 2.170920 2.160225 0.000000 5 H 2.170920 3.077409 2.514933 1.099272 0.000000 6 H 2.160225 2.514933 3.064297 1.102024 1.762183 7 C 2.544997 2.777952 2.767218 1.508257 2.141024 8 C 3.711437 4.078298 3.735116 2.523371 2.656841 9 H 2.767879 2.564127 2.986820 2.214367 3.088524 10 H 4.582005 4.786899 4.522663 3.514429 3.739082 11 H 4.089404 4.681131 4.094041 2.791015 2.479748 12 C 1.508257 2.141024 2.145517 2.544997 2.777952 13 C 2.523371 2.656841 3.114477 3.711437 4.078298 14 H 2.214367 3.088524 2.674391 2.767879 2.564127 15 H 3.514429 3.739082 4.049739 4.582005 4.786899 16 H 2.791015 2.479748 3.355696 4.089404 4.681131 6 7 8 9 10 6 H 0.000000 7 C 2.145517 0.000000 8 C 3.114477 1.332068 0.000000 9 H 2.674391 1.092827 2.092536 0.000000 10 H 4.049739 2.117570 1.087730 2.434562 0.000000 11 H 3.355696 2.117928 1.089650 3.077143 1.852015 12 C 2.767218 3.889930 4.974683 4.213076 5.936462 13 C 3.735116 4.974683 6.157288 5.094693 7.066318 14 H 2.986820 4.213076 5.094693 4.770431 6.132807 15 H 4.522664 5.936462 7.066318 6.132807 8.019964 16 H 4.094042 5.138782 6.410591 5.023606 7.215044 11 12 13 14 15 11 H 0.000000 12 C 5.138782 0.000000 13 C 6.410591 1.332068 0.000000 14 H 5.023606 1.092827 2.092536 0.000000 15 H 7.215044 2.117570 1.087730 2.434562 0.000000 16 H 6.830361 2.117928 1.089650 3.077143 1.852015 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 -0.599459 -0.351142 -0.332239 2 1 0 -0.708894 -1.363170 0.082758 3 1 0 -0.381271 -0.477488 -1.405033 4 6 0 0.599459 0.351142 0.332239 5 1 0 0.708894 1.363170 -0.082758 6 1 0 0.381271 0.477488 1.405033 7 6 0 1.895915 -0.401314 0.165355 8 6 0 3.072293 0.150294 -0.128365 9 1 0 1.841598 -1.481977 0.318613 10 1 0 3.979916 -0.443903 -0.207782 11 1 0 3.175219 1.221709 -0.298107 12 6 0 -1.895915 0.401314 -0.165355 13 6 0 -3.072293 -0.150294 0.128365 14 1 0 -1.841598 1.481977 -0.318613 15 1 0 -3.979916 0.443903 0.207782 16 1 0 -3.175219 -1.221709 0.298106 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3371037 1.2959290 1.2595398 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6865663972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.25D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\react_DFT_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 -0.032407 0.000917 -0.001142 Ang= -3.72 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610329569 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464665 -0.000891644 -0.001036072 2 1 -0.000041197 0.000956838 -0.000623030 3 1 -0.000437398 -0.000172500 0.000834594 4 6 0.000464663 0.000891642 0.001036069 5 1 0.000041196 -0.000956839 0.000623031 6 1 0.000437396 0.000172500 -0.000834591 7 6 -0.001557599 -0.002037843 -0.000573020 8 6 0.000965488 0.001881010 0.000303744 9 1 -0.000322703 -0.000223483 0.001052249 10 1 -0.000637814 0.000337390 -0.000173165 11 1 0.000521892 -0.000568341 -0.000256868 12 6 0.001557600 0.002037860 0.000572998 13 6 -0.000965486 -0.001881010 -0.000303739 14 1 0.000322704 0.000223472 -0.001052234 15 1 0.000637815 -0.000337387 0.000173161 16 1 -0.000521892 0.000568335 0.000256875 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037860 RMS 0.000872033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001459702 RMS 0.000529483 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.44D-03 DEPred=-2.11D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-01 DXNew= 8.4853D-01 1.9870D+00 Trust test= 1.15D+00 RLast= 6.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00237 0.00237 0.01249 0.01281 Eigenvalues --- 0.02681 0.02681 0.02681 0.02746 0.03816 Eigenvalues --- 0.03847 0.05270 0.05279 0.09318 0.09393 Eigenvalues --- 0.12853 0.12910 0.15276 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16038 0.20647 0.21942 Eigenvalues --- 0.22000 0.22718 0.27268 0.28519 0.29765 Eigenvalues --- 0.37113 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37279 0.39152 Eigenvalues --- 0.53930 0.54821 RFO step: Lambda=-9.75276247D-04 EMin= 1.55557692D-03 Quartic linear search produced a step of 0.55697. Iteration 1 RMS(Cart)= 0.10806179 RMS(Int)= 0.01388128 Iteration 2 RMS(Cart)= 0.01845419 RMS(Int)= 0.00013439 Iteration 3 RMS(Cart)= 0.00017335 RMS(Int)= 0.00004180 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07732 -0.00058 0.00597 -0.00437 0.00160 2.07892 R2 2.08252 -0.00076 0.00588 -0.00479 0.00109 2.08361 R3 2.91051 0.00099 -0.00875 0.01094 0.00218 2.91269 R4 2.85019 -0.00105 -0.01472 0.00287 -0.01185 2.83834 R5 2.07732 -0.00058 0.00597 -0.00437 0.00160 2.07892 R6 2.08252 -0.00076 0.00588 -0.00479 0.00109 2.08361 R7 2.85019 -0.00105 -0.01472 0.00287 -0.01185 2.83834 R8 2.51724 0.00146 -0.00431 0.00527 0.00096 2.51821 R9 2.06514 -0.00058 0.00501 -0.00413 0.00087 2.06602 R10 2.05551 -0.00065 0.00126 -0.00214 -0.00088 2.05463 R11 2.05914 -0.00077 0.00347 -0.00401 -0.00054 2.05860 R12 2.51724 0.00146 -0.00431 0.00527 0.00096 2.51821 R13 2.06514 -0.00058 0.00501 -0.00413 0.00087 2.06602 R14 2.05551 -0.00065 0.00126 -0.00214 -0.00088 2.05463 R15 2.05914 -0.00077 0.00347 -0.00401 -0.00054 2.05860 A1 1.85633 -0.00018 -0.01521 0.00660 -0.00861 1.84772 A2 1.91177 0.00023 0.00022 0.00399 0.00408 1.91585 A3 1.90917 0.00028 0.00914 -0.00211 0.00697 1.91614 A4 1.89457 0.00022 -0.00157 0.00062 -0.00097 1.89359 A5 1.91250 -0.00008 0.00178 -0.00501 -0.00321 1.90929 A6 1.97567 -0.00046 0.00448 -0.00343 0.00099 1.97665 A7 1.91177 0.00023 0.00022 0.00399 0.00408 1.91585 A8 1.89457 0.00022 -0.00157 0.00062 -0.00097 1.89359 A9 1.97567 -0.00046 0.00448 -0.00343 0.00099 1.97665 A10 1.85633 -0.00018 -0.01521 0.00660 -0.00861 1.84772 A11 1.90917 0.00028 0.00914 -0.00211 0.00697 1.91614 A12 1.91250 -0.00008 0.00178 -0.00501 -0.00321 1.90929 A13 2.18574 0.00026 0.01487 -0.00524 0.00954 2.19528 A14 2.02094 -0.00018 -0.01254 0.00491 -0.00772 2.01322 A15 2.07637 -0.00008 -0.00241 0.00080 -0.00169 2.07467 A16 2.12561 0.00007 0.00513 -0.00180 0.00332 2.12893 A17 2.12344 0.00018 0.00883 -0.00355 0.00527 2.12871 A18 2.03414 -0.00024 -0.01396 0.00538 -0.00859 2.02555 A19 2.18574 0.00026 0.01487 -0.00524 0.00954 2.19528 A20 2.02094 -0.00018 -0.01254 0.00491 -0.00772 2.01322 A21 2.07637 -0.00008 -0.00241 0.00080 -0.00169 2.07467 A22 2.12561 0.00007 0.00513 -0.00180 0.00332 2.12893 A23 2.12344 0.00018 0.00883 -0.00355 0.00527 2.12871 A24 2.03414 -0.00024 -0.01396 0.00538 -0.00859 2.02555 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.12150 0.00004 -0.01898 0.01038 -0.00859 -1.13010 D3 1.00596 -0.00021 -0.01489 0.00217 -0.01272 0.99324 D4 1.12150 -0.00004 0.01898 -0.01038 0.00859 1.13010 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.01413 -0.00024 0.00410 -0.00821 -0.00413 -1.01826 D7 -1.00596 0.00021 0.01489 -0.00217 0.01272 -0.99324 D8 1.01413 0.00024 -0.00410 0.00821 0.00413 1.01826 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.26347 0.00085 0.10726 0.14002 0.24734 -0.01613 D11 2.89602 0.00062 0.11624 0.10934 0.22563 3.12165 D12 1.76524 0.00075 0.09521 0.14392 0.23911 2.00435 D13 -1.35845 0.00052 0.10419 0.11323 0.21740 -1.14105 D14 -2.40055 0.00067 0.09747 0.13879 0.23623 -2.16432 D15 0.75894 0.00044 0.10645 0.10811 0.21452 0.97346 D16 2.40055 -0.00067 -0.09747 -0.13879 -0.23623 2.16432 D17 -0.75894 -0.00044 -0.10645 -0.10811 -0.21452 -0.97346 D18 0.26347 -0.00085 -0.10726 -0.14002 -0.24734 0.01613 D19 -2.89602 -0.00062 -0.11624 -0.10934 -0.22563 -3.12165 D20 -1.76524 -0.00075 -0.09521 -0.14391 -0.23911 -2.00435 D21 1.35845 -0.00052 -0.10419 -0.11323 -0.21740 1.14105 D22 3.11032 0.00040 -0.01258 0.03582 0.02324 3.13356 D23 -0.02744 0.00024 -0.00974 0.02529 0.01554 -0.01190 D24 -0.01285 0.00018 -0.00333 0.00421 0.00089 -0.01197 D25 3.13257 0.00001 -0.00049 -0.00632 -0.00681 3.12576 D26 -3.11032 -0.00040 0.01258 -0.03582 -0.02324 -3.13356 D27 0.02744 -0.00024 0.00974 -0.02529 -0.01554 0.01190 D28 0.01285 -0.00018 0.00333 -0.00421 -0.00089 0.01197 D29 -3.13257 -0.00001 0.00049 0.00632 0.00681 -3.12576 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.288482 0.001800 NO RMS Displacement 0.125093 0.001200 NO Predicted change in Energy=-1.341685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672591 0.470944 -0.094922 2 1 0 -0.227961 -0.390067 -0.615715 3 1 0 -0.319762 1.365053 -0.635118 4 6 0 -0.145336 0.534141 1.352043 5 1 0 -0.589966 1.395151 1.872835 6 1 0 -0.498165 -0.359968 1.892238 7 6 0 1.352556 0.608035 1.434666 8 6 0 2.052724 1.555413 2.057565 9 1 0 1.889653 -0.197704 0.927134 10 1 0 3.139587 1.544184 2.084810 11 1 0 1.569910 2.388807 2.566545 12 6 0 -2.170483 0.397049 -0.177546 13 6 0 -2.870651 -0.550328 -0.800444 14 1 0 -2.707580 1.202789 0.329986 15 1 0 -3.957514 -0.539100 -0.827689 16 1 0 -2.387837 -1.383723 -1.309424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100118 0.000000 3 H 1.102601 1.757626 0.000000 4 C 1.541331 2.175559 2.160936 0.000000 5 H 2.175559 3.083980 2.522646 1.100118 0.000000 6 H 2.160936 2.522646 3.065135 1.102601 1.757626 7 C 2.541585 2.774581 2.766537 1.501987 2.141246 8 C 3.638216 4.016571 3.593810 2.524327 2.653982 9 H 2.838448 2.627104 3.124797 2.203934 3.095166 10 H 4.520595 4.730173 4.404224 3.513951 3.738544 11 H 3.973716 4.591433 3.856109 2.803011 2.476621 12 C 1.501987 2.141246 2.138123 2.541585 2.774581 13 C 2.524327 2.653982 3.194222 3.638216 4.016571 14 H 2.203934 3.095166 2.580587 2.838448 2.627104 15 H 3.513951 3.738544 4.110489 4.520595 4.730173 16 H 2.803011 2.476621 3.505338 3.973716 4.591433 6 7 8 9 10 6 H 0.000000 7 C 2.138123 0.000000 8 C 3.194222 1.332578 0.000000 9 H 2.580587 1.093288 2.092340 0.000000 10 H 4.110489 2.119562 1.087262 2.436539 0.000000 11 H 3.505338 2.121212 1.089365 3.078952 1.846441 12 C 2.766537 3.880147 4.916605 4.249559 5.884812 13 C 3.593809 4.916605 6.069760 5.076354 6.988179 14 H 3.124797 4.249559 5.076354 4.842780 6.114354 15 H 4.404224 5.884812 6.988179 6.114354 7.949313 16 H 3.856109 5.048532 6.300295 4.970489 7.116592 11 12 13 14 15 11 H 0.000000 12 C 5.048532 0.000000 13 C 6.300295 1.332578 0.000000 14 H 4.970489 1.093288 2.092340 0.000000 15 H 7.116592 2.119562 1.087262 2.436539 0.000000 16 H 6.702155 2.121212 1.089365 3.078952 1.846441 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 -0.573034 -0.265169 -0.441862 2 1 0 -0.684681 -1.349738 -0.295216 3 1 0 -0.290057 -0.131481 -1.499114 4 6 0 0.573034 0.265169 0.441862 5 1 0 0.684681 1.349738 0.295216 6 1 0 0.290057 0.131481 1.499114 7 6 0 1.884855 -0.420184 0.186157 8 6 0 3.025799 0.181211 -0.149006 9 1 0 1.871954 -1.508650 0.287914 10 1 0 3.944343 -0.376924 -0.313024 11 1 0 3.092343 1.260829 -0.278287 12 6 0 -1.884855 0.420184 -0.186157 13 6 0 -3.025799 -0.181211 0.149006 14 1 0 -1.871954 1.508650 -0.287914 15 1 0 -3.944342 0.376924 0.313025 16 1 0 -3.092343 -1.260829 0.278288 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9805811 1.3196489 1.2951853 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2441127636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\react_DFT_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997516 -0.070393 0.001136 -0.002253 Ang= -8.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611506308 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002543973 -0.000420427 -0.004635974 2 1 -0.000711325 0.000401961 0.000809293 3 1 -0.000470350 -0.000472160 0.001411407 4 6 -0.002543973 0.000420435 0.004635962 5 1 0.000711326 -0.000401961 -0.000809294 6 1 0.000470351 0.000472159 -0.001411407 7 6 0.001395312 -0.001767960 -0.001585282 8 6 0.000525049 0.002127633 0.000400059 9 1 -0.000113357 0.000339467 0.000901427 10 1 -0.000238813 -0.000381971 -0.000381983 11 1 -0.000386550 -0.000871975 0.000001088 12 6 -0.001395311 0.001767945 0.001585306 13 6 -0.000525050 -0.002127645 -0.000400041 14 1 0.000113357 -0.000339461 -0.000901436 15 1 0.000238813 0.000381979 0.000381970 16 1 0.000386550 0.000871980 -0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.004635974 RMS 0.001394140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001575398 RMS 0.000592894 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.18D-03 DEPred=-1.34D-03 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-01 DXNew= 1.4270D+00 2.4000D+00 Trust test= 8.77D-01 RLast= 8.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00237 0.01252 0.01286 Eigenvalues --- 0.02681 0.02681 0.02704 0.02720 0.03807 Eigenvalues --- 0.03817 0.05267 0.05390 0.09344 0.09488 Eigenvalues --- 0.12873 0.12964 0.15671 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16049 0.21062 0.21924 Eigenvalues --- 0.22000 0.22724 0.27449 0.28519 0.29758 Eigenvalues --- 0.37149 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37263 0.38758 Eigenvalues --- 0.53930 0.54473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.29218437D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26285 -0.26285 Iteration 1 RMS(Cart)= 0.04987849 RMS(Int)= 0.00088000 Iteration 2 RMS(Cart)= 0.00120569 RMS(Int)= 0.00001355 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07892 -0.00099 0.00042 -0.00308 -0.00266 2.07626 R2 2.08361 -0.00122 0.00029 -0.00377 -0.00348 2.08014 R3 2.91269 0.00158 0.00057 0.00592 0.00650 2.91919 R4 2.83834 0.00112 -0.00311 0.00633 0.00321 2.84156 R5 2.07892 -0.00099 0.00042 -0.00308 -0.00266 2.07626 R6 2.08361 -0.00122 0.00029 -0.00377 -0.00348 2.08014 R7 2.83834 0.00112 -0.00311 0.00633 0.00321 2.84156 R8 2.51821 0.00058 0.00025 0.00071 0.00096 2.51917 R9 2.06602 -0.00072 0.00023 -0.00214 -0.00191 2.06410 R10 2.05463 -0.00024 -0.00023 -0.00041 -0.00065 2.05398 R11 2.05860 -0.00050 -0.00014 -0.00119 -0.00133 2.05727 R12 2.51821 0.00058 0.00025 0.00071 0.00096 2.51917 R13 2.06602 -0.00072 0.00023 -0.00214 -0.00191 2.06410 R14 2.05463 -0.00024 -0.00023 -0.00041 -0.00065 2.05398 R15 2.05860 -0.00050 -0.00014 -0.00119 -0.00133 2.05727 A1 1.84772 0.00036 -0.00226 0.01091 0.00865 1.85637 A2 1.91585 0.00012 0.00107 -0.00214 -0.00108 1.91477 A3 1.91614 0.00014 0.00183 -0.00179 0.00001 1.91615 A4 1.89359 -0.00019 -0.00026 -0.00340 -0.00365 1.88994 A5 1.90929 0.00046 -0.00084 0.00423 0.00336 1.91266 A6 1.97665 -0.00081 0.00026 -0.00657 -0.00633 1.97032 A7 1.91585 0.00012 0.00107 -0.00214 -0.00108 1.91477 A8 1.89359 -0.00019 -0.00026 -0.00340 -0.00365 1.88994 A9 1.97665 -0.00081 0.00026 -0.00657 -0.00633 1.97032 A10 1.84772 0.00036 -0.00226 0.01091 0.00865 1.85637 A11 1.91614 0.00014 0.00183 -0.00179 0.00001 1.91615 A12 1.90929 0.00046 -0.00084 0.00423 0.00336 1.91266 A13 2.19528 -0.00119 0.00251 -0.00748 -0.00499 2.19030 A14 2.01322 0.00090 -0.00203 0.00625 0.00420 2.01743 A15 2.07467 0.00030 -0.00045 0.00125 0.00078 2.07546 A16 2.12893 -0.00027 0.00087 -0.00230 -0.00146 2.12747 A17 2.12871 -0.00054 0.00139 -0.00470 -0.00334 2.12536 A18 2.02555 0.00081 -0.00226 0.00705 0.00476 2.03031 A19 2.19528 -0.00119 0.00251 -0.00748 -0.00499 2.19030 A20 2.01322 0.00090 -0.00203 0.00625 0.00420 2.01743 A21 2.07467 0.00030 -0.00045 0.00125 0.00078 2.07546 A22 2.12893 -0.00027 0.00087 -0.00230 -0.00146 2.12747 A23 2.12871 -0.00054 0.00139 -0.00470 -0.00334 2.12536 A24 2.02555 0.00081 -0.00226 0.00705 0.00476 2.03031 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.13010 0.00039 -0.00226 0.00996 0.00769 -1.12241 D3 0.99324 0.00030 -0.00334 0.00859 0.00524 0.99848 D4 1.13010 -0.00039 0.00226 -0.00996 -0.00769 1.12241 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.01826 -0.00009 -0.00109 -0.00137 -0.00244 -1.02070 D7 -0.99324 -0.00030 0.00334 -0.00859 -0.00524 -0.99848 D8 1.01826 0.00009 0.00109 0.00137 0.00244 1.02070 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.01613 -0.00018 0.06501 0.02297 0.08799 0.07186 D11 3.12165 -0.00018 0.05931 0.02900 0.08831 -3.07322 D12 2.00435 0.00059 0.06285 0.03750 0.10035 2.10471 D13 -1.14105 0.00059 0.05714 0.04353 0.10068 -1.04037 D14 -2.16432 0.00013 0.06209 0.03176 0.09384 -2.07048 D15 0.97346 0.00013 0.05639 0.03779 0.09417 1.06763 D16 2.16432 -0.00013 -0.06209 -0.03176 -0.09384 2.07048 D17 -0.97346 -0.00013 -0.05639 -0.03779 -0.09417 -1.06763 D18 0.01613 0.00018 -0.06501 -0.02297 -0.08799 -0.07186 D19 -3.12165 0.00018 -0.05931 -0.02900 -0.08831 3.07322 D20 -2.00435 -0.00059 -0.06285 -0.03750 -0.10035 -2.10471 D21 1.14105 -0.00059 -0.05714 -0.04352 -0.10068 1.04037 D22 3.13356 0.00010 0.00611 -0.00213 0.00398 3.13754 D23 -0.01190 0.00042 0.00409 0.01471 0.01880 0.00689 D24 -0.01197 0.00010 0.00023 0.00410 0.00433 -0.00764 D25 3.12576 0.00042 -0.00179 0.02093 0.01914 -3.13829 D26 -3.13356 -0.00010 -0.00611 0.00213 -0.00398 -3.13754 D27 0.01190 -0.00042 -0.00409 -0.01471 -0.01880 -0.00689 D28 0.01197 -0.00010 -0.00023 -0.00410 -0.00433 0.00764 D29 -3.12576 -0.00042 0.00179 -0.02093 -0.01914 3.13829 Item Value Threshold Converged? Maximum Force 0.001575 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.118185 0.001800 NO RMS Displacement 0.049995 0.001200 NO Predicted change in Energy=-1.776802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666505 0.501573 -0.099622 2 1 0 -0.217623 -0.336552 -0.650271 3 1 0 -0.313539 1.420616 -0.592012 4 6 0 -0.151422 0.503512 1.356742 5 1 0 -0.600304 1.341637 1.907391 6 1 0 -0.504388 -0.415531 1.849133 7 6 0 1.347621 0.579845 1.446868 8 6 0 2.039173 1.559932 2.028507 9 1 0 1.890730 -0.248418 0.986347 10 1 0 3.125526 1.553991 2.063114 11 1 0 1.545568 2.405770 2.504004 12 6 0 -2.165548 0.425240 -0.189747 13 6 0 -2.857100 -0.554848 -0.771386 14 1 0 -2.708657 1.253502 0.270773 15 1 0 -3.943453 -0.548907 -0.805994 16 1 0 -2.363495 -1.400685 -1.246883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098710 0.000000 3 H 1.100760 1.760748 0.000000 4 C 1.544769 2.176739 2.159862 0.000000 5 H 2.176739 3.082920 2.517040 1.098710 0.000000 6 H 2.159862 2.517040 3.060563 1.100760 1.760748 7 C 2.540563 2.772681 2.761047 1.503688 2.141686 8 C 3.601354 3.983169 3.524455 2.523093 2.651257 9 H 2.877719 2.670476 3.183661 2.207482 3.095456 10 H 4.490491 4.702473 4.346798 3.512955 3.735124 11 H 3.911278 4.536366 3.743277 2.795455 2.468419 12 C 1.503688 2.141686 2.140684 2.540563 2.772681 13 C 2.523093 2.651257 3.225575 3.601354 3.983169 14 H 2.207482 3.095456 2.551258 2.877720 2.670476 15 H 3.512955 3.735124 4.135346 4.490491 4.702474 16 H 2.795455 2.468419 3.548368 3.911278 4.536366 6 7 8 9 10 6 H 0.000000 7 C 2.140684 0.000000 8 C 3.225575 1.333087 0.000000 9 H 2.551258 1.092275 2.092430 0.000000 10 H 4.135346 2.118884 1.086920 2.435739 0.000000 11 H 3.548368 2.119132 1.088662 3.076870 1.848290 12 C 2.761047 3.878758 4.887521 4.276728 5.860454 13 C 3.524455 4.887521 6.023719 5.072024 6.947907 14 H 3.183661 4.276728 5.072024 4.891030 6.110686 15 H 4.346798 5.860454 6.947907 6.110686 7.913560 16 H 3.743277 4.995115 6.235136 4.940999 7.058013 11 12 13 14 15 11 H 0.000000 12 C 4.995115 0.000000 13 C 6.235136 1.333087 0.000000 14 H 4.940999 1.092275 2.092430 0.000000 15 H 7.058013 2.118884 1.086920 2.435739 0.000000 16 H 6.621105 2.119132 1.088662 3.076870 1.848290 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 -0.560401 -0.207384 -0.489408 2 1 0 -0.671866 -1.300408 -0.483358 3 1 0 -0.247787 0.066797 -1.508609 4 6 0 0.560401 0.207384 0.489408 5 1 0 0.671866 1.300408 0.483358 6 1 0 0.247787 -0.066797 1.508609 7 6 0 1.880477 -0.440662 0.175540 8 6 0 3.001231 0.203786 -0.149602 9 1 0 1.893292 -1.531865 0.222217 10 1 0 3.926744 -0.325036 -0.362131 11 1 0 3.041769 1.290179 -0.206964 12 6 0 -1.880477 0.440662 -0.175540 13 6 0 -3.001231 -0.203786 0.149602 14 1 0 -1.893292 1.531865 -0.222217 15 1 0 -3.926744 0.325036 0.362131 16 1 0 -3.041769 -1.290179 0.206964 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3421691 1.3330721 1.3127174 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4726598237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\react_DFT_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998900 -0.046866 0.000568 -0.001263 Ang= -5.37 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611683563 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000606507 -0.000004024 -0.002201204 2 1 -0.000290842 0.000012704 0.000446930 3 1 -0.000178021 -0.000310630 0.000478448 4 6 -0.000606501 0.000004015 0.002201219 5 1 0.000290842 -0.000012705 -0.000446929 6 1 0.000178015 0.000310630 -0.000478449 7 6 0.000344800 -0.000984201 -0.000104832 8 6 0.000179286 0.000521489 0.000565708 9 1 -0.000039876 0.000294109 -0.000098519 10 1 -0.000018609 -0.000014491 -0.000302824 11 1 -0.000191302 -0.000113732 -0.000133487 12 6 -0.000344800 0.000984223 0.000104795 13 6 -0.000179284 -0.000521482 -0.000565718 14 1 0.000039876 -0.000294119 0.000098535 15 1 0.000018609 0.000014488 0.000302831 16 1 0.000191302 0.000113727 0.000133496 ------------------------------------------------------------------- Cartesian Forces: Max 0.002201219 RMS 0.000571360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001166614 RMS 0.000267716 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.77D-04 DEPred=-1.78D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 2.4000D+00 9.9088D-01 Trust test= 9.98D-01 RLast= 3.30D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00237 0.00237 0.01250 0.01345 Eigenvalues --- 0.02639 0.02681 0.02682 0.02875 0.03835 Eigenvalues --- 0.03875 0.05065 0.05294 0.09261 0.09285 Eigenvalues --- 0.12821 0.12856 0.14973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.20215 0.21935 Eigenvalues --- 0.22000 0.22425 0.27436 0.28519 0.28929 Eigenvalues --- 0.36851 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37277 0.38481 Eigenvalues --- 0.53930 0.54339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.39766541D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12164 -0.19419 0.07255 Iteration 1 RMS(Cart)= 0.00614328 RMS(Int)= 0.00003701 Iteration 2 RMS(Cart)= 0.00005146 RMS(Int)= 0.00001238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07626 -0.00035 -0.00044 -0.00103 -0.00147 2.07479 R2 2.08014 -0.00053 -0.00050 -0.00157 -0.00207 2.07807 R3 2.91919 0.00117 0.00063 0.00407 0.00470 2.92389 R4 2.84156 0.00026 0.00125 0.00054 0.00180 2.84335 R5 2.07626 -0.00035 -0.00044 -0.00103 -0.00147 2.07479 R6 2.08014 -0.00053 -0.00050 -0.00157 -0.00207 2.07807 R7 2.84156 0.00026 0.00125 0.00054 0.00180 2.84335 R8 2.51917 0.00033 0.00005 0.00077 0.00081 2.51998 R9 2.06410 -0.00020 -0.00030 -0.00058 -0.00087 2.06323 R10 2.05398 -0.00003 -0.00001 -0.00021 -0.00022 2.05376 R11 2.05727 -0.00006 -0.00012 -0.00022 -0.00035 2.05693 R12 2.51917 0.00033 0.00005 0.00077 0.00081 2.51998 R13 2.06410 -0.00020 -0.00030 -0.00058 -0.00087 2.06323 R14 2.05398 -0.00003 -0.00001 -0.00021 -0.00022 2.05376 R15 2.05727 -0.00006 -0.00012 -0.00022 -0.00035 2.05693 A1 1.85637 0.00017 0.00168 0.00320 0.00488 1.86124 A2 1.91477 0.00000 -0.00043 -0.00108 -0.00151 1.91325 A3 1.91615 0.00003 -0.00050 -0.00040 -0.00092 1.91523 A4 1.88994 -0.00008 -0.00037 -0.00074 -0.00111 1.88883 A5 1.91266 0.00019 0.00064 0.00153 0.00217 1.91483 A6 1.97032 -0.00028 -0.00084 -0.00218 -0.00303 1.96729 A7 1.91477 0.00000 -0.00043 -0.00108 -0.00151 1.91325 A8 1.88994 -0.00008 -0.00037 -0.00074 -0.00111 1.88883 A9 1.97032 -0.00028 -0.00084 -0.00218 -0.00303 1.96729 A10 1.85637 0.00017 0.00168 0.00320 0.00488 1.86124 A11 1.91615 0.00003 -0.00050 -0.00040 -0.00092 1.91523 A12 1.91266 0.00019 0.00064 0.00153 0.00217 1.91483 A13 2.19030 -0.00055 -0.00130 -0.00245 -0.00378 2.18651 A14 2.01743 0.00034 0.00107 0.00150 0.00254 2.01997 A15 2.07546 0.00021 0.00022 0.00089 0.00107 2.07653 A16 2.12747 -0.00005 -0.00042 -0.00020 -0.00064 2.12683 A17 2.12536 -0.00023 -0.00079 -0.00118 -0.00199 2.12338 A18 2.03031 0.00028 0.00120 0.00149 0.00268 2.03298 A19 2.19030 -0.00055 -0.00130 -0.00245 -0.00378 2.18651 A20 2.01743 0.00034 0.00107 0.00150 0.00254 2.01997 A21 2.07546 0.00021 0.00022 0.00089 0.00107 2.07653 A22 2.12747 -0.00005 -0.00042 -0.00020 -0.00064 2.12683 A23 2.12536 -0.00023 -0.00079 -0.00118 -0.00199 2.12338 A24 2.03031 0.00028 0.00120 0.00149 0.00268 2.03298 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.12241 0.00015 0.00156 0.00282 0.00438 -1.11803 D3 0.99848 0.00016 0.00156 0.00283 0.00439 1.00287 D4 1.12241 -0.00015 -0.00156 -0.00282 -0.00438 1.11803 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02070 0.00000 0.00000 0.00001 0.00002 -1.02068 D7 -0.99848 -0.00016 -0.00156 -0.00283 -0.00439 -1.00287 D8 1.02070 0.00000 0.00000 -0.00001 -0.00002 1.02068 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.07186 -0.00010 -0.00724 0.00859 0.00135 0.07321 D11 -3.07322 -0.00030 -0.00563 -0.00993 -0.01556 -3.08878 D12 2.10471 0.00023 -0.00514 0.01311 0.00798 2.11269 D13 -1.04037 0.00003 -0.00353 -0.00540 -0.00893 -1.04930 D14 -2.07048 0.00008 -0.00572 0.01180 0.00608 -2.06440 D15 1.06763 -0.00013 -0.00411 -0.00671 -0.01083 1.05680 D16 2.07048 -0.00008 0.00572 -0.01180 -0.00608 2.06440 D17 -1.06763 0.00013 0.00411 0.00671 0.01083 -1.05680 D18 -0.07186 0.00010 0.00724 -0.00859 -0.00135 -0.07320 D19 3.07322 0.00030 0.00563 0.00993 0.01556 3.08878 D20 -2.10471 -0.00023 0.00514 -0.01311 -0.00798 -2.11269 D21 1.04037 -0.00003 0.00353 0.00540 0.00893 1.04930 D22 3.13754 0.00033 -0.00120 0.01871 0.01750 -3.12814 D23 0.00689 0.00006 0.00116 0.00664 0.00779 0.01469 D24 -0.00764 0.00012 0.00046 -0.00037 0.00010 -0.00754 D25 -3.13829 -0.00015 0.00282 -0.01244 -0.00961 3.13528 D26 -3.13754 -0.00033 0.00120 -0.01871 -0.01750 3.12814 D27 -0.00689 -0.00006 -0.00116 -0.00664 -0.00779 -0.01469 D28 0.00764 -0.00012 -0.00046 0.00037 -0.00010 0.00754 D29 3.13829 0.00015 -0.00282 0.01244 0.00961 -3.13528 Item Value Threshold Converged? Maximum Force 0.001167 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.018521 0.001800 NO RMS Displacement 0.006168 0.001200 NO Predicted change in Energy=-2.688024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663848 0.502782 -0.101873 2 1 0 -0.218340 -0.339010 -0.648097 3 1 0 -0.305637 1.420347 -0.590773 4 6 0 -0.154078 0.502303 1.358993 5 1 0 -0.599587 1.344094 1.905217 6 1 0 -0.512290 -0.415262 1.847893 7 6 0 1.346039 0.573883 1.450978 8 6 0 2.036123 1.557472 2.029427 9 1 0 1.889543 -0.249056 0.982544 10 1 0 3.122663 1.558825 2.053313 11 1 0 1.539162 2.401616 2.504018 12 6 0 -2.163966 0.431202 -0.193858 13 6 0 -2.854050 -0.552388 -0.772307 14 1 0 -2.707470 1.254140 0.274577 15 1 0 -3.940590 -0.553740 -0.796192 16 1 0 -2.357089 -1.396532 -1.246897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097930 0.000000 3 H 1.099665 1.762453 0.000000 4 C 1.547255 2.177234 2.160408 0.000000 5 H 2.177234 3.081817 2.514396 1.097930 0.000000 6 H 2.160408 2.514396 3.059291 1.099665 1.762453 7 C 2.540875 2.772502 2.759217 1.504638 2.141265 8 C 3.597869 3.981003 3.516830 2.521874 2.647249 9 H 2.874200 2.666505 3.175066 2.209670 3.096000 10 H 4.483049 4.696988 4.331698 3.512172 3.731379 11 H 3.905060 4.531630 3.734154 2.790257 2.459911 12 C 1.504638 2.141265 2.142273 2.540875 2.772502 13 C 2.521874 2.647249 3.227855 3.597869 3.981003 14 H 2.209670 3.096000 2.558370 2.874200 2.666505 15 H 3.512172 3.731379 4.141510 4.483048 4.696987 16 H 2.790257 2.459911 3.545950 3.905060 4.531630 6 7 8 9 10 6 H 0.000000 7 C 2.142273 0.000000 8 C 3.227855 1.333517 0.000000 9 H 2.558370 1.091813 2.093083 0.000000 10 H 4.141510 2.118800 1.086803 2.436302 0.000000 11 H 3.545950 2.118206 1.088478 3.076315 1.849569 12 C 2.759217 3.878914 4.883874 4.275231 5.854037 13 C 3.516830 4.883874 6.017892 5.066871 6.939917 14 H 3.175066 4.275231 5.066871 4.888081 6.103047 15 H 4.331698 5.854037 6.939917 6.103047 7.903933 16 H 3.734154 4.987406 6.225814 4.931632 7.046503 11 12 13 14 15 11 H 0.000000 12 C 4.987406 0.000000 13 C 6.225814 1.333517 0.000000 14 H 4.931632 1.091813 2.093083 0.000000 15 H 7.046503 2.118800 1.086803 2.436302 0.000000 16 H 6.608787 2.118206 1.088478 3.076315 1.849569 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 -0.559363 -0.209462 -0.491669 2 1 0 -0.672375 -1.301475 -0.477990 3 1 0 -0.242149 0.061594 -1.509101 4 6 0 0.559363 0.209462 0.491669 5 1 0 0.672375 1.301475 0.477990 6 1 0 0.242149 -0.061594 1.509101 7 6 0 1.879724 -0.441883 0.181297 8 6 0 2.998263 0.204229 -0.149880 9 1 0 1.890783 -1.532962 0.219783 10 1 0 3.920705 -0.324345 -0.375385 11 1 0 3.034873 1.290574 -0.207317 12 6 0 -1.879724 0.441883 -0.181297 13 6 0 -2.998263 -0.204229 0.149880 14 1 0 -1.890783 1.532962 -0.219783 15 1 0 -3.920705 0.324345 0.375386 16 1 0 -3.034873 -1.290574 0.207317 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2493549 1.3352276 1.3149769 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4936564411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\react_DFT_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001016 0.000058 -0.000044 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611705434 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214140 0.000171233 -0.000614200 2 1 -0.000024072 -0.000038624 -0.000006480 3 1 0.000136264 0.000025447 0.000030117 4 6 0.000214137 -0.000171226 0.000614189 5 1 0.000024072 0.000038625 0.000006479 6 1 -0.000136259 -0.000025446 -0.000030117 7 6 -0.000175045 0.000371858 -0.000484445 8 6 -0.000012097 0.000026737 -0.000145855 9 1 -0.000021091 -0.000130229 0.000133319 10 1 0.000032481 -0.000054872 0.000143736 11 1 -0.000016596 -0.000028421 0.000084244 12 6 0.000175045 -0.000371876 0.000484469 13 6 0.000012095 -0.000026743 0.000145864 14 1 0.000021092 0.000130235 -0.000133329 15 1 -0.000032481 0.000054876 -0.000143744 16 1 0.000016596 0.000028424 -0.000084249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614200 RMS 0.000200883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261289 RMS 0.000091699 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.19D-05 DEPred=-2.69D-05 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 2.4000D+00 1.4307D-01 Trust test= 8.14D-01 RLast= 4.77D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00240 0.01250 0.01604 Eigenvalues --- 0.02614 0.02681 0.02681 0.03260 0.03685 Eigenvalues --- 0.03905 0.04773 0.05307 0.08963 0.09220 Eigenvalues --- 0.12555 0.12795 0.14827 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.19612 0.21943 Eigenvalues --- 0.22001 0.22302 0.27721 0.28220 0.28519 Eigenvalues --- 0.36814 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37273 0.38572 Eigenvalues --- 0.53930 0.54276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.04142610D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74012 0.36550 -0.16945 0.06382 Iteration 1 RMS(Cart)= 0.00304242 RMS(Int)= 0.00000704 Iteration 2 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07479 0.00002 0.00000 -0.00001 -0.00001 2.07478 R2 2.07807 0.00005 0.00010 -0.00006 0.00004 2.07810 R3 2.92389 0.00026 -0.00067 0.00168 0.00101 2.92490 R4 2.84335 -0.00019 0.00063 -0.00102 -0.00039 2.84296 R5 2.07479 0.00002 0.00000 -0.00001 -0.00001 2.07478 R6 2.07807 0.00005 0.00010 -0.00006 0.00004 2.07810 R7 2.84335 -0.00019 0.00063 -0.00102 -0.00039 2.84296 R8 2.51998 0.00000 -0.00017 0.00024 0.00007 2.52005 R9 2.06323 0.00003 -0.00003 0.00007 0.00003 2.06326 R10 2.05376 0.00004 0.00005 0.00004 0.00009 2.05385 R11 2.05693 0.00002 -0.00002 0.00006 0.00004 2.05697 R12 2.51998 0.00000 -0.00017 0.00024 0.00007 2.52005 R13 2.06323 0.00003 -0.00003 0.00007 0.00003 2.06326 R14 2.05376 0.00004 0.00005 0.00004 0.00009 2.05385 R15 2.05693 0.00002 -0.00002 0.00006 0.00004 2.05697 A1 1.86124 -0.00002 0.00020 0.00015 0.00035 1.86159 A2 1.91325 0.00009 0.00002 -0.00003 -0.00001 1.91324 A3 1.91523 0.00002 -0.00020 -0.00022 -0.00043 1.91480 A4 1.88883 -0.00003 -0.00004 -0.00013 -0.00016 1.88867 A5 1.91483 0.00018 0.00000 0.00113 0.00112 1.91595 A6 1.96729 -0.00022 0.00006 -0.00084 -0.00079 1.96650 A7 1.91325 0.00009 0.00002 -0.00003 -0.00001 1.91324 A8 1.88883 -0.00003 -0.00004 -0.00013 -0.00016 1.88867 A9 1.96729 -0.00022 0.00006 -0.00084 -0.00079 1.96650 A10 1.86124 -0.00002 0.00020 0.00015 0.00035 1.86159 A11 1.91523 0.00002 -0.00020 -0.00022 -0.00043 1.91480 A12 1.91483 0.00018 0.00000 0.00113 0.00112 1.91595 A13 2.18651 0.00001 -0.00015 0.00000 -0.00013 2.18638 A14 2.01997 -0.00004 0.00028 -0.00033 -0.00004 2.01993 A15 2.07653 0.00003 -0.00009 0.00034 0.00027 2.07680 A16 2.12683 0.00003 -0.00020 0.00034 0.00014 2.12696 A17 2.12338 -0.00002 -0.00017 -0.00005 -0.00022 2.12315 A18 2.03298 -0.00001 0.00036 -0.00028 0.00007 2.03306 A19 2.18651 0.00001 -0.00015 0.00000 -0.00013 2.18638 A20 2.01997 -0.00004 0.00028 -0.00033 -0.00004 2.01993 A21 2.07653 0.00003 -0.00009 0.00034 0.00027 2.07680 A22 2.12683 0.00003 -0.00020 0.00034 0.00014 2.12696 A23 2.12338 -0.00002 -0.00017 -0.00005 -0.00022 2.12315 A24 2.03298 -0.00001 0.00036 -0.00028 0.00007 2.03306 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11803 0.00000 0.00022 0.00010 0.00032 -1.11772 D3 1.00287 0.00006 0.00022 0.00088 0.00111 1.00398 D4 1.11803 0.00000 -0.00022 -0.00010 -0.00032 1.11772 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02068 0.00006 0.00000 0.00079 0.00079 -1.01989 D7 -1.00287 -0.00006 -0.00022 -0.00088 -0.00111 -1.00398 D8 1.02068 -0.00006 0.00000 -0.00079 -0.00079 1.01989 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.07321 -0.00011 -0.00684 -0.00096 -0.00781 0.06540 D11 -3.08878 0.00004 -0.00103 -0.00010 -0.00113 -3.08991 D12 2.11269 -0.00003 -0.00673 -0.00025 -0.00698 2.10570 D13 -1.04930 0.00012 -0.00092 0.00061 -0.00031 -1.04960 D14 -2.06440 -0.00009 -0.00674 -0.00019 -0.00693 -2.07134 D15 1.05680 0.00006 -0.00093 0.00068 -0.00026 1.05654 D16 2.06440 0.00009 0.00674 0.00019 0.00693 2.07134 D17 -1.05680 -0.00006 0.00093 -0.00068 0.00026 -1.05654 D18 -0.07320 0.00011 0.00684 0.00096 0.00781 -0.06540 D19 3.08878 -0.00004 0.00103 0.00010 0.00113 3.08991 D20 -2.11269 0.00003 0.00673 0.00025 0.00698 -2.10570 D21 1.04930 -0.00012 0.00092 -0.00061 0.00031 1.04960 D22 -3.12814 -0.00020 -0.00561 -0.00038 -0.00599 -3.13413 D23 0.01469 0.00000 -0.00103 -0.00115 -0.00218 0.01251 D24 -0.00754 -0.00005 0.00037 0.00050 0.00088 -0.00666 D25 3.13528 0.00015 0.00495 -0.00026 0.00469 3.13997 D26 3.12814 0.00020 0.00561 0.00038 0.00599 3.13413 D27 -0.01469 0.00000 0.00103 0.00115 0.00218 -0.01251 D28 0.00754 0.00005 -0.00037 -0.00050 -0.00088 0.00666 D29 -3.13528 -0.00015 -0.00495 0.00026 -0.00469 -3.13997 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.006953 0.001800 NO RMS Displacement 0.003041 0.001200 NO Predicted change in Energy=-4.585524D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664663 0.501119 -0.101870 2 1 0 -0.220158 -0.342264 -0.646445 3 1 0 -0.306619 1.417500 -0.593151 4 6 0 -0.153264 0.503965 1.358990 5 1 0 -0.597769 1.347349 1.903565 6 1 0 -0.511308 -0.412416 1.850271 7 6 0 1.346771 0.576489 1.448131 8 6 0 2.037041 1.558057 2.029865 9 1 0 1.889839 -0.247078 0.980254 10 1 0 3.123566 1.557795 2.056398 11 1 0 1.539988 2.400347 2.507697 12 6 0 -2.164698 0.428596 -0.191011 13 6 0 -2.854967 -0.552972 -0.772745 14 1 0 -2.707766 1.252163 0.276867 15 1 0 -3.941493 -0.552710 -0.799277 16 1 0 -2.357915 -1.395262 -1.250577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097926 0.000000 3 H 1.099685 1.762693 0.000000 4 C 1.547789 2.177694 2.160768 0.000000 5 H 2.177694 3.082196 2.514613 1.097926 0.000000 6 H 2.160768 2.514613 3.059543 1.099685 1.762693 7 C 2.540482 2.772475 2.758230 1.504430 2.140766 8 C 3.600085 3.983566 3.520328 2.521629 2.646237 9 H 2.873373 2.665951 3.173460 2.209474 3.095625 10 H 4.486130 4.700646 4.336584 3.512058 3.730413 11 H 3.908630 4.535266 3.740482 2.789783 2.458411 12 C 1.504430 2.140766 2.142919 2.540482 2.772475 13 C 2.521629 2.646237 3.226313 3.600085 3.983566 14 H 2.209474 3.095625 2.559252 2.873373 2.665951 15 H 3.512058 3.730413 4.139629 4.486130 4.700646 16 H 2.789783 2.458411 3.542831 3.908630 4.535266 6 7 8 9 10 6 H 0.000000 7 C 2.142919 0.000000 8 C 3.226313 1.333553 0.000000 9 H 2.559252 1.091831 2.093291 0.000000 10 H 4.139629 2.118951 1.086850 2.436747 0.000000 11 H 3.542831 2.118129 1.088502 3.076416 1.849671 12 C 2.758230 3.878024 4.884934 4.274068 5.855909 13 C 3.520328 4.884934 6.020200 5.067520 6.942784 14 H 3.173460 4.274068 5.067520 4.886762 6.104471 15 H 4.336584 5.855909 6.942784 6.104471 7.907223 16 H 3.740481 4.989541 6.228886 4.933390 7.050054 11 12 13 14 15 11 H 0.000000 12 C 4.989541 0.000000 13 C 6.228886 1.333553 0.000000 14 H 4.933390 1.091831 2.093291 0.000000 15 H 7.050054 2.118951 1.086850 2.436747 0.000000 16 H 6.612482 2.118129 1.088502 3.076416 1.849671 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 -0.560372 -0.213212 -0.489323 2 1 0 -0.674097 -1.304993 -0.466445 3 1 0 -0.244352 0.049565 -1.509316 4 6 0 0.560372 0.213212 0.489323 5 1 0 0.674097 1.304993 0.466445 6 1 0 0.244352 -0.049565 1.509316 7 6 0 1.879549 -0.440901 0.180749 8 6 0 2.999488 0.202878 -0.150380 9 1 0 1.890105 -1.531704 0.226925 10 1 0 3.922703 -0.327210 -0.369292 11 1 0 3.037287 1.289036 -0.210949 12 6 0 -1.879549 0.440901 -0.180749 13 6 0 -2.999488 -0.202878 0.150380 14 1 0 -1.890105 1.531704 -0.226925 15 1 0 -3.922703 0.327210 0.369292 16 1 0 -3.037287 -1.289036 0.210950 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2851614 1.3346132 1.3140975 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4818465553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\react_DFT_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002897 -0.000040 0.000078 Ang= 0.33 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611710364 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180230 -0.000020790 -0.000098785 2 1 0.000033297 -0.000008747 -0.000005238 3 1 0.000030236 0.000013592 0.000016410 4 6 0.000180230 0.000020790 0.000098785 5 1 -0.000033297 0.000008747 0.000005238 6 1 -0.000030235 -0.000013592 -0.000016410 7 6 -0.000075634 0.000077441 0.000034063 8 6 -0.000010224 -0.000067085 -0.000047447 9 1 0.000002529 -0.000024781 -0.000000475 10 1 -0.000000018 0.000010670 0.000020964 11 1 0.000005656 0.000009706 0.000003176 12 6 0.000075634 -0.000077442 -0.000034061 13 6 0.000010224 0.000067085 0.000047447 14 1 -0.000002528 0.000024781 0.000000474 15 1 0.000000018 -0.000010670 -0.000020964 16 1 -0.000005656 -0.000009705 -0.000003176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180230 RMS 0.000052559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093049 RMS 0.000023256 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -4.93D-06 DEPred=-4.59D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 2.4000D+00 6.4018D-02 Trust test= 1.08D+00 RLast= 2.13D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.00237 0.00237 0.01250 0.01665 Eigenvalues --- 0.02653 0.02681 0.02681 0.03404 0.03911 Eigenvalues --- 0.03989 0.04894 0.05309 0.08700 0.09212 Eigenvalues --- 0.12768 0.12790 0.15079 0.15949 0.15999 Eigenvalues --- 0.16000 0.16000 0.16010 0.20127 0.21942 Eigenvalues --- 0.21974 0.22000 0.26722 0.28239 0.28519 Eigenvalues --- 0.36869 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37272 0.38532 Eigenvalues --- 0.53930 0.54434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.53058685D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12711 -0.10601 -0.03159 0.02778 -0.01728 Iteration 1 RMS(Cart)= 0.00130364 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07478 0.00002 0.00002 0.00004 0.00006 2.07484 R2 2.07810 0.00001 0.00002 0.00001 0.00003 2.07813 R3 2.92490 0.00009 0.00020 0.00027 0.00047 2.92536 R4 2.84296 -0.00007 -0.00025 -0.00009 -0.00034 2.84262 R5 2.07478 0.00002 0.00002 0.00004 0.00006 2.07484 R6 2.07810 0.00001 0.00002 0.00001 0.00003 2.07813 R7 2.84296 -0.00007 -0.00025 -0.00009 -0.00034 2.84262 R8 2.52005 -0.00005 0.00003 -0.00013 -0.00010 2.51995 R9 2.06326 0.00002 0.00002 0.00005 0.00007 2.06333 R10 2.05385 0.00000 0.00000 0.00001 0.00001 2.05385 R11 2.05697 0.00001 0.00000 0.00001 0.00002 2.05699 R12 2.52005 -0.00005 0.00003 -0.00013 -0.00010 2.51995 R13 2.06326 0.00002 0.00002 0.00005 0.00007 2.06333 R14 2.05385 0.00000 0.00000 0.00001 0.00001 2.05385 R15 2.05697 0.00001 0.00000 0.00001 0.00002 2.05699 A1 1.86159 0.00000 -0.00009 0.00009 0.00000 1.86159 A2 1.91324 -0.00001 0.00005 -0.00012 -0.00007 1.91317 A3 1.91480 0.00002 0.00005 0.00029 0.00034 1.91514 A4 1.88867 -0.00003 -0.00002 -0.00039 -0.00041 1.88826 A5 1.91595 0.00002 0.00010 0.00008 0.00018 1.91612 A6 1.96650 0.00000 -0.00008 0.00004 -0.00004 1.96645 A7 1.91324 -0.00001 0.00005 -0.00012 -0.00007 1.91317 A8 1.88867 -0.00003 -0.00002 -0.00039 -0.00041 1.88826 A9 1.96650 0.00000 -0.00008 0.00004 -0.00004 1.96645 A10 1.86159 0.00000 -0.00009 0.00009 0.00000 1.86159 A11 1.91480 0.00002 0.00005 0.00029 0.00034 1.91514 A12 1.91595 0.00002 0.00010 0.00008 0.00018 1.91612 A13 2.18638 0.00004 0.00012 0.00010 0.00022 2.18660 A14 2.01993 -0.00003 -0.00013 -0.00004 -0.00017 2.01976 A15 2.07680 -0.00001 0.00002 -0.00006 -0.00005 2.07675 A16 2.12696 0.00002 0.00008 0.00008 0.00015 2.12712 A17 2.12315 0.00000 0.00006 -0.00005 0.00001 2.12316 A18 2.03306 -0.00002 -0.00013 -0.00003 -0.00016 2.03290 A19 2.18638 0.00004 0.00012 0.00010 0.00022 2.18660 A20 2.01993 -0.00003 -0.00013 -0.00004 -0.00017 2.01976 A21 2.07680 -0.00001 0.00002 -0.00006 -0.00005 2.07675 A22 2.12696 0.00002 0.00008 0.00008 0.00015 2.12712 A23 2.12315 0.00000 0.00006 -0.00005 0.00001 2.12316 A24 2.03306 -0.00002 -0.00013 -0.00003 -0.00016 2.03290 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11772 -0.00002 -0.00010 -0.00017 -0.00027 -1.11799 D3 1.00398 -0.00002 -0.00004 -0.00032 -0.00036 1.00362 D4 1.11772 0.00002 0.00010 0.00017 0.00027 1.11799 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01989 0.00000 0.00006 -0.00014 -0.00009 -1.01998 D7 -1.00398 0.00002 0.00004 0.00032 0.00036 -1.00362 D8 1.01989 0.00000 -0.00006 0.00014 0.00009 1.01998 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.06540 0.00000 0.00239 -0.00001 0.00238 0.06778 D11 -3.08991 0.00000 0.00250 -0.00015 0.00235 -3.08755 D12 2.10570 0.00002 0.00236 0.00032 0.00268 2.10838 D13 -1.04960 0.00002 0.00247 0.00018 0.00266 -1.04695 D14 -2.07134 0.00000 0.00234 -0.00009 0.00225 -2.06909 D15 1.05654 0.00000 0.00246 -0.00023 0.00223 1.05877 D16 2.07134 0.00000 -0.00234 0.00009 -0.00225 2.06909 D17 -1.05654 0.00000 -0.00246 0.00023 -0.00223 -1.05877 D18 -0.06540 0.00000 -0.00239 0.00001 -0.00238 -0.06778 D19 3.08991 0.00000 -0.00250 0.00015 -0.00235 3.08755 D20 -2.10570 -0.00002 -0.00236 -0.00032 -0.00268 -2.10838 D21 1.04960 -0.00002 -0.00247 -0.00018 -0.00266 1.04695 D22 -3.13413 -0.00001 -0.00003 -0.00006 -0.00009 -3.13423 D23 0.01251 0.00000 -0.00004 0.00016 0.00012 0.01262 D24 -0.00666 -0.00001 0.00008 -0.00020 -0.00012 -0.00678 D25 3.13997 0.00000 0.00007 0.00002 0.00009 3.14007 D26 3.13413 0.00001 0.00003 0.00006 0.00009 3.13423 D27 -0.01251 0.00000 0.00004 -0.00016 -0.00012 -0.01262 D28 0.00666 0.00001 -0.00008 0.00020 0.00012 0.00678 D29 -3.13997 0.00000 -0.00007 -0.00002 -0.00009 -3.14007 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003211 0.001800 NO RMS Displacement 0.001304 0.001200 NO Predicted change in Energy=-1.401077D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664583 0.501820 -0.102030 2 1 0 -0.219478 -0.340743 -0.647452 3 1 0 -0.306512 1.418962 -0.591901 4 6 0 -0.153344 0.503265 1.359150 5 1 0 -0.598448 1.345827 1.904573 6 1 0 -0.511415 -0.413878 1.849022 7 6 0 1.346484 0.575996 1.448537 8 6 0 2.036773 1.558147 2.029146 9 1 0 1.889574 -0.248194 0.981699 10 1 0 3.123294 1.557889 2.055970 11 1 0 1.539764 2.401028 2.505998 12 6 0 -2.164411 0.429088 -0.191417 13 6 0 -2.854700 -0.553062 -0.772025 14 1 0 -2.707501 1.253279 0.275422 15 1 0 -3.941221 -0.552804 -0.798849 16 1 0 -2.357690 -1.395943 -1.248877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097960 0.000000 3 H 1.099700 1.762732 0.000000 4 C 1.548036 2.177883 2.160686 0.000000 5 H 2.177883 3.082364 2.514549 1.097960 0.000000 6 H 2.160686 2.514549 3.059312 1.099700 1.762732 7 C 2.540503 2.772332 2.757966 1.504249 2.140881 8 C 3.599314 3.982541 3.518557 2.521563 2.646694 9 H 2.874144 2.666608 3.174653 2.209224 3.095619 10 H 4.485561 4.699726 4.335215 3.512000 3.730852 11 H 3.907422 4.533926 3.737668 2.789870 2.459087 12 C 1.504249 2.140881 2.142902 2.540503 2.772332 13 C 2.521563 2.646694 3.227164 3.599314 3.982541 14 H 2.209224 3.095619 2.558212 2.874144 2.666608 15 H 3.512000 3.730852 4.140266 4.485561 4.699726 16 H 2.789870 2.459087 3.544382 3.907422 4.533926 6 7 8 9 10 6 H 0.000000 7 C 2.142902 0.000000 8 C 3.227164 1.333501 0.000000 9 H 2.558212 1.091867 2.093246 0.000000 10 H 4.140266 2.118995 1.086853 2.436813 0.000000 11 H 3.544382 2.118093 1.088510 3.076399 1.849589 12 C 2.757966 3.877811 4.884222 4.274308 5.855320 13 C 3.518557 4.884222 6.019158 5.067211 6.941908 14 H 3.174653 4.274308 5.067211 4.887366 6.104204 15 H 4.335215 5.855320 6.941908 6.104204 7.906478 16 H 3.737668 4.988537 6.227631 4.932753 7.048995 11 12 13 14 15 11 H 0.000000 12 C 4.988537 0.000000 13 C 6.227631 1.333501 0.000000 14 H 4.932753 1.091867 2.093246 0.000000 15 H 7.048995 2.118995 1.086853 2.436813 0.000000 16 H 6.611068 2.118093 1.088510 3.076399 1.849589 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 -0.560158 -0.211595 -0.490463 2 1 0 -0.673478 -1.303530 -0.471678 3 1 0 -0.243228 0.055026 -1.509192 4 6 0 0.560158 0.211595 0.490463 5 1 0 0.673478 1.303530 0.471678 6 1 0 0.243228 -0.055026 1.509192 7 6 0 1.879395 -0.441253 0.180352 8 6 0 2.998937 0.203356 -0.150293 9 1 0 1.890372 -1.532157 0.224884 10 1 0 3.922335 -0.325957 -0.370321 11 1 0 3.036390 1.289627 -0.209180 12 6 0 -1.879395 0.441253 -0.180352 13 6 0 -2.998937 -0.203356 0.150293 14 1 0 -1.890372 1.532157 -0.224884 15 1 0 -3.922335 0.325957 0.370321 16 1 0 -3.036390 -1.289627 0.209180 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2729249 1.3349183 1.3145180 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4897006312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3 Computational\react_DFT_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001265 0.000017 -0.000024 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611710274 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020881 0.000010294 -0.000031954 2 1 0.000009142 -0.000001882 0.000013430 3 1 0.000006354 -0.000004564 -0.000005651 4 6 0.000020882 -0.000010294 0.000031954 5 1 -0.000009143 0.000001882 -0.000013430 6 1 -0.000006355 0.000004564 0.000005651 7 6 -0.000010008 -0.000008471 0.000001705 8 6 0.000008969 -0.000002945 0.000008618 9 1 0.000000609 -0.000002109 0.000002687 10 1 -0.000002214 0.000001448 0.000003692 11 1 -0.000000934 0.000005661 0.000001967 12 6 0.000010008 0.000008472 -0.000001706 13 6 -0.000008969 0.000002945 -0.000008619 14 1 -0.000000609 0.000002108 -0.000002687 15 1 0.000002214 -0.000001448 -0.000003692 16 1 0.000000934 -0.000005662 -0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031954 RMS 0.000009856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028623 RMS 0.000005470 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= 9.02D-08 DEPred=-1.40D-07 R=-6.44D-01 Trust test=-6.44D-01 RLast= 8.53D-03 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01250 0.01667 Eigenvalues --- 0.02668 0.02681 0.02681 0.03428 0.03911 Eigenvalues --- 0.04000 0.04920 0.05310 0.07728 0.09210 Eigenvalues --- 0.12789 0.12992 0.14971 0.15903 0.15999 Eigenvalues --- 0.16000 0.16000 0.16031 0.20060 0.21440 Eigenvalues --- 0.21942 0.22000 0.25546 0.28519 0.28555 Eigenvalues --- 0.36821 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37253 0.37285 0.38481 Eigenvalues --- 0.53930 0.54863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.25000454D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04551 -0.02318 -0.01168 -0.01644 0.00578 Iteration 1 RMS(Cart)= 0.00031118 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07484 R2 2.07813 0.00000 0.00000 0.00001 0.00001 2.07814 R3 2.92536 0.00003 0.00006 0.00007 0.00012 2.92549 R4 2.84262 0.00000 -0.00002 0.00002 0.00000 2.84262 R5 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07484 R6 2.07813 0.00000 0.00000 0.00001 0.00001 2.07814 R7 2.84262 0.00000 -0.00002 0.00002 0.00000 2.84262 R8 2.51995 0.00001 0.00000 0.00002 0.00002 2.51997 R9 2.06333 0.00000 0.00001 0.00000 0.00001 2.06334 R10 2.05385 0.00000 0.00000 -0.00001 0.00000 2.05385 R11 2.05699 0.00000 0.00001 0.00001 0.00001 2.05700 R12 2.51995 0.00001 0.00000 0.00002 0.00002 2.51997 R13 2.06333 0.00000 0.00001 0.00000 0.00001 2.06334 R14 2.05385 0.00000 0.00000 -0.00001 0.00000 2.05385 R15 2.05699 0.00000 0.00001 0.00001 0.00001 2.05700 A1 1.86159 0.00000 0.00001 -0.00002 -0.00001 1.86158 A2 1.91317 -0.00001 -0.00001 -0.00011 -0.00013 1.91304 A3 1.91514 0.00001 0.00000 0.00008 0.00007 1.91521 A4 1.88826 0.00000 -0.00001 0.00003 0.00002 1.88827 A5 1.91612 0.00000 0.00004 0.00001 0.00005 1.91617 A6 1.96645 0.00000 -0.00002 0.00002 0.00000 1.96645 A7 1.91317 -0.00001 -0.00001 -0.00011 -0.00013 1.91304 A8 1.88826 0.00000 -0.00001 0.00003 0.00002 1.88827 A9 1.96645 0.00000 -0.00002 0.00002 0.00000 1.96645 A10 1.86159 0.00000 0.00001 -0.00002 -0.00001 1.86158 A11 1.91514 0.00001 0.00000 0.00008 0.00007 1.91521 A12 1.91612 0.00000 0.00004 0.00001 0.00005 1.91617 A13 2.18660 0.00000 0.00000 0.00003 0.00003 2.18663 A14 2.01976 0.00000 -0.00001 0.00000 -0.00001 2.01975 A15 2.07675 0.00000 0.00001 -0.00003 -0.00002 2.07673 A16 2.12712 0.00000 0.00001 0.00001 0.00002 2.12714 A17 2.12316 0.00000 -0.00001 0.00001 0.00001 2.12317 A18 2.03290 0.00000 0.00000 -0.00002 -0.00003 2.03287 A19 2.18660 0.00000 0.00000 0.00003 0.00003 2.18663 A20 2.01976 0.00000 -0.00001 0.00000 -0.00001 2.01975 A21 2.07675 0.00000 0.00001 -0.00003 -0.00002 2.07673 A22 2.12712 0.00000 0.00001 0.00001 0.00002 2.12714 A23 2.12316 0.00000 -0.00001 0.00001 0.00001 2.12317 A24 2.03290 0.00000 0.00000 -0.00002 -0.00003 2.03287 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11799 0.00000 0.00000 -0.00007 -0.00008 -1.11806 D3 1.00362 0.00000 0.00002 -0.00003 0.00000 1.00362 D4 1.11799 0.00000 0.00000 0.00007 0.00008 1.11806 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.01998 0.00000 0.00003 0.00004 0.00007 -1.01991 D7 -1.00362 0.00000 -0.00002 0.00003 0.00000 -1.00362 D8 1.01998 0.00000 -0.00003 -0.00004 -0.00007 1.01991 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.06778 -0.00001 -0.00056 -0.00006 -0.00062 0.06715 D11 -3.08755 -0.00001 -0.00059 -0.00004 -0.00063 -3.08819 D12 2.10838 0.00000 -0.00053 -0.00004 -0.00057 2.10781 D13 -1.04695 0.00000 -0.00056 -0.00002 -0.00058 -1.04753 D14 -2.06909 0.00000 -0.00053 0.00002 -0.00051 -2.06960 D15 1.05877 0.00000 -0.00056 0.00004 -0.00053 1.05824 D16 2.06909 0.00000 0.00053 -0.00002 0.00051 2.06960 D17 -1.05877 0.00000 0.00056 -0.00004 0.00053 -1.05824 D18 -0.06778 0.00001 0.00056 0.00006 0.00062 -0.06715 D19 3.08755 0.00001 0.00059 0.00004 0.00063 3.08819 D20 -2.10838 0.00000 0.00053 0.00004 0.00057 -2.10781 D21 1.04695 0.00000 0.00056 0.00002 0.00058 1.04753 D22 -3.13423 0.00000 0.00003 0.00003 0.00005 -3.13418 D23 0.01262 0.00000 -0.00007 0.00006 -0.00001 0.01261 D24 -0.00678 0.00000 -0.00001 0.00005 0.00004 -0.00674 D25 3.14007 0.00000 -0.00010 0.00008 -0.00002 3.14004 D26 3.13423 0.00000 -0.00003 -0.00003 -0.00005 3.13418 D27 -0.01262 0.00000 0.00007 -0.00006 0.00001 -0.01261 D28 0.00678 0.00000 0.00001 -0.00005 -0.00004 0.00674 D29 -3.14007 0.00000 0.00010 -0.00008 0.00002 -3.14004 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000853 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-1.096003D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.548 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.098 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0997 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3335 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0919 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0869 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6612 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6165 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.7294 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1891 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.7858 -DE/DX = 0.0 ! ! A6 A(4,1,12) 112.6695 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.6165 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.1891 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.6695 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6612 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.7294 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.7858 -DE/DX = 0.0 ! ! A13 A(4,7,8) 125.2829 -DE/DX = 0.0 ! ! A14 A(4,7,9) 115.7235 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.989 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8748 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6482 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.4764 -DE/DX = 0.0 ! ! A19 A(1,12,13) 125.2829 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.7235 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.989 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8748 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6482 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4764 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.0559 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 57.5034 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 64.0559 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.4407 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -57.5034 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) 58.4407 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 3.8833 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -176.9039 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 120.8014 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -59.9857 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -118.5499 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 60.6629 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 118.5499 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) -60.6629 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -3.8833 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) 176.9039 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -120.8014 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) 59.9857 -DE/DX = 0.0 ! ! D22 D(4,7,8,10) -179.578 -DE/DX = 0.0 ! ! D23 D(4,7,8,11) 0.7232 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.3887 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.9125 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) 179.578 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) -0.7232 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.3887 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664583 0.501820 -0.102030 2 1 0 -0.219478 -0.340743 -0.647452 3 1 0 -0.306512 1.418962 -0.591901 4 6 0 -0.153344 0.503265 1.359150 5 1 0 -0.598448 1.345827 1.904573 6 1 0 -0.511415 -0.413878 1.849022 7 6 0 1.346484 0.575996 1.448537 8 6 0 2.036773 1.558147 2.029146 9 1 0 1.889574 -0.248194 0.981699 10 1 0 3.123294 1.557889 2.055970 11 1 0 1.539764 2.401028 2.505998 12 6 0 -2.164411 0.429088 -0.191417 13 6 0 -2.854700 -0.553062 -0.772025 14 1 0 -2.707501 1.253279 0.275422 15 1 0 -3.941221 -0.552804 -0.798849 16 1 0 -2.357690 -1.395943 -1.248877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097960 0.000000 3 H 1.099700 1.762732 0.000000 4 C 1.548036 2.177883 2.160686 0.000000 5 H 2.177883 3.082364 2.514549 1.097960 0.000000 6 H 2.160686 2.514549 3.059312 1.099700 1.762732 7 C 2.540503 2.772332 2.757966 1.504249 2.140881 8 C 3.599314 3.982541 3.518557 2.521563 2.646694 9 H 2.874144 2.666608 3.174653 2.209224 3.095619 10 H 4.485561 4.699726 4.335215 3.512000 3.730852 11 H 3.907422 4.533926 3.737668 2.789870 2.459087 12 C 1.504249 2.140881 2.142902 2.540503 2.772332 13 C 2.521563 2.646694 3.227164 3.599314 3.982541 14 H 2.209224 3.095619 2.558212 2.874144 2.666608 15 H 3.512000 3.730852 4.140266 4.485561 4.699726 16 H 2.789870 2.459087 3.544382 3.907422 4.533926 6 7 8 9 10 6 H 0.000000 7 C 2.142902 0.000000 8 C 3.227164 1.333501 0.000000 9 H 2.558212 1.091867 2.093246 0.000000 10 H 4.140266 2.118995 1.086853 2.436813 0.000000 11 H 3.544382 2.118093 1.088510 3.076399 1.849589 12 C 2.757966 3.877811 4.884222 4.274308 5.855320 13 C 3.518557 4.884222 6.019158 5.067211 6.941908 14 H 3.174653 4.274308 5.067211 4.887366 6.104204 15 H 4.335215 5.855320 6.941908 6.104204 7.906478 16 H 3.737668 4.988537 6.227631 4.932753 7.048995 11 12 13 14 15 11 H 0.000000 12 C 4.988537 0.000000 13 C 6.227631 1.333501 0.000000 14 H 4.932753 1.091867 2.093246 0.000000 15 H 7.048995 2.118995 1.086853 2.436813 0.000000 16 H 6.611068 2.118093 1.088510 3.076399 1.849589 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 -0.560158 -0.211595 -0.490463 2 1 0 -0.673478 -1.303530 -0.471678 3 1 0 -0.243228 0.055026 -1.509192 4 6 0 0.560158 0.211595 0.490463 5 1 0 0.673478 1.303530 0.471678 6 1 0 0.243228 -0.055026 1.509192 7 6 0 1.879395 -0.441253 0.180352 8 6 0 2.998937 0.203356 -0.150293 9 1 0 1.890372 -1.532157 0.224884 10 1 0 3.922335 -0.325957 -0.370321 11 1 0 3.036390 1.289627 -0.209180 12 6 0 -1.879395 0.441253 -0.180352 13 6 0 -2.998937 -0.203356 0.150293 14 1 0 -1.890372 1.532157 -0.224884 15 1 0 -3.922335 0.325957 0.370321 16 1 0 -3.036390 -1.289627 0.209180 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2729249 1.3349183 1.3145180 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80864 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55581 -0.54729 -0.47487 -0.45811 -0.43914 Alpha occ. eigenvalues -- -0.40101 -0.39953 -0.38019 -0.35062 -0.33829 Alpha occ. eigenvalues -- -0.32899 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02741 0.10997 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15085 0.15797 0.18785 0.18827 Alpha virt. eigenvalues -- 0.19138 0.20591 0.24367 0.29684 0.31243 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48794 0.51645 0.53033 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60562 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66975 0.67849 0.68782 0.70384 Alpha virt. eigenvalues -- 0.74650 0.76292 0.79365 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86693 0.87553 0.90042 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99379 1.10446 Alpha virt. eigenvalues -- 1.17505 1.18922 1.30467 1.30970 1.33675 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48765 1.60921 1.62161 Alpha virt. eigenvalues -- 1.67716 1.71133 1.75446 1.85536 1.90207 Alpha virt. eigenvalues -- 1.91173 1.94124 1.98941 1.99922 2.01711 Alpha virt. eigenvalues -- 2.08913 2.13628 2.20151 2.23356 2.25381 Alpha virt. eigenvalues -- 2.34891 2.35741 2.41823 2.46362 2.51932 Alpha virt. eigenvalues -- 2.59883 2.61735 2.78450 2.78809 2.85130 Alpha virt. eigenvalues -- 2.93619 4.10564 4.12835 4.18610 4.32161 Alpha virt. eigenvalues -- 4.39384 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054543 0.367804 0.363106 0.351932 -0.038441 -0.044008 2 H 0.367804 0.597698 -0.035490 -0.038441 0.005351 -0.004591 3 H 0.363106 -0.035490 0.596262 -0.044008 -0.004591 0.006302 4 C 0.351932 -0.038441 -0.044008 5.054543 0.367804 0.363106 5 H -0.038441 0.005351 -0.004591 0.367804 0.597698 -0.035490 6 H -0.044008 -0.004591 0.006302 0.363106 -0.035490 0.596262 7 C -0.041052 -0.002065 0.000501 0.388347 -0.037954 -0.032378 8 C -0.001600 0.000082 0.001654 -0.032342 -0.006777 0.000821 9 H -0.002103 0.004039 -0.000168 -0.056895 0.005401 -0.001956 10 H -0.000103 0.000005 -0.000051 0.004903 0.000054 -0.000207 11 H 0.000191 0.000020 0.000066 -0.012414 0.007095 0.000154 12 C 0.388347 -0.037954 -0.032378 -0.041052 -0.002065 0.000501 13 C -0.032342 -0.006777 0.000821 -0.001600 0.000082 0.001654 14 H -0.056895 0.005401 -0.001956 -0.002103 0.004039 -0.000168 15 H 0.004903 0.000054 -0.000207 -0.000103 0.000005 -0.000051 16 H -0.012414 0.007095 0.000154 0.000191 0.000020 0.000066 7 8 9 10 11 12 1 C -0.041052 -0.001600 -0.002103 -0.000103 0.000191 0.388347 2 H -0.002065 0.000082 0.004039 0.000005 0.000020 -0.037954 3 H 0.000501 0.001654 -0.000168 -0.000051 0.000066 -0.032378 4 C 0.388347 -0.032342 -0.056895 0.004903 -0.012414 -0.041052 5 H -0.037954 -0.006777 0.005401 0.000054 0.007095 -0.002065 6 H -0.032378 0.000821 -0.001956 -0.000207 0.000154 0.000501 7 C 4.770418 0.684999 0.367100 -0.024703 -0.035270 0.003962 8 C 0.684999 5.007036 -0.047487 0.365381 0.368716 -0.000045 9 H 0.367100 -0.047487 0.610135 -0.008198 0.006120 0.000030 10 H -0.024703 0.365381 -0.008198 0.568435 -0.043775 0.000002 11 H -0.035270 0.368716 0.006120 -0.043775 0.574901 -0.000008 12 C 0.003962 -0.000045 0.000030 0.000002 -0.000008 4.770418 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.684999 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367100 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024703 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035270 13 14 15 16 1 C -0.032342 -0.056895 0.004903 -0.012414 2 H -0.006777 0.005401 0.000054 0.007095 3 H 0.000821 -0.001956 -0.000207 0.000154 4 C -0.001600 -0.002103 -0.000103 0.000191 5 H 0.000082 0.004039 0.000005 0.000020 6 H 0.001654 -0.000168 -0.000051 0.000066 7 C -0.000045 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.684999 0.367100 -0.024703 -0.035270 13 C 5.007036 -0.047487 0.365381 0.368716 14 H -0.047487 0.610135 -0.008198 0.006120 15 H 0.365381 -0.008198 0.568435 -0.043775 16 H 0.368716 0.006120 -0.043775 0.574901 Mulliken charges: 1 1 C -0.301869 2 H 0.137767 3 H 0.149984 4 C -0.301869 5 H 0.137767 6 H 0.149984 7 C -0.041884 8 C -0.340436 9 H 0.123976 10 H 0.138257 11 H 0.134205 12 C -0.041884 13 C -0.340436 14 H 0.123976 15 H 0.138257 16 H 0.134205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014118 4 C -0.014118 7 C 0.082092 8 C -0.067974 12 C 0.082092 13 C -0.067974 Electronic spatial extent (au): = 926.1859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3812 YY= -35.8011 ZZ= -40.5351 XY= -0.1556 XZ= -1.1423 YZ= -0.4361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1420 YY= 2.4380 ZZ= -2.2959 XY= -0.1556 XZ= -1.1423 YZ= -0.4361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.3643 YYYY= -100.4500 ZZZZ= -83.7784 XXXY= -8.2706 XXXZ= -27.3049 YYYX= 1.1991 YYYZ= -0.9434 ZZZX= 0.3401 ZZZY= -0.9038 XXYY= -187.0915 XXZZ= -215.8847 YYZZ= -33.4105 XXYZ= -0.1839 YYXZ= -0.4393 ZZXY= -0.0983 N-N= 2.114897006312D+02 E-N=-9.649461459209D+02 KE= 2.322232031064D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d)|C6H10|MTN113|07-De c-2015|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required| |0,1|C,-0.6645832539,0.5018196692,-0.1020297088|H,-0.219478388,-0.3407 428961,-0.6474523755|H,-0.3065119182,1.418962383,-0.5919011795|C,-0.15 33436304,0.5032648628,1.3591500629|H,-0.5984484972,1.345827427,1.90457 27308|H,-0.5114149619,-0.4138778531,1.8490215326|C,1.3464844056,0.5759 960373,1.4485374749|C,2.0367728181,1.5581467583,2.0291457933|H,1.88957 38046,-0.2481941335,0.9816987056|H,3.1232942429,1.5578887987,2.0559697 039|H,1.5397636026,2.4010276487,2.505997735|C,-2.1644112902,0.42908849 89,-0.1914171209|C,-2.8546997054,-0.5530622137,-0.77202545|H,-2.707500 6865,1.2532786763,0.2754216402|H,-3.9412211299,-0.5528042444,-0.798849 3719|H,-2.3576904923,-1.3959430993,-1.2488774026||Version=EM64W-G09Rev D.01|State=1-A|HF=-234.6117103|RMSD=3.324e-009|RMSF=9.856e-006|Dipole= 0.,0.,0.|Quadrupole=0.6326505,0.8384011,-1.4710516,-0.5301311,-0.48544 98,1.3396299|PG=C01 [X(C6H10)]||@ IF I AM NOT FOR MYSELF, WHO WILL BE? BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 11:51:25 2015.