Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 892. 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 02-Dec-2013 ****************************************** %chk=H:\Comp Phys\Optimising reactants and products\DW_APP2_HEXA_OPT_631gd.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; ----------------- APP Hexadiene OPT ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.9563 0.21891 -0.14666 C 1.87023 -0.45412 0.16918 H 3.87293 -0.27468 -0.40798 H 2.97502 1.29338 -0.15414 H 1.89027 -1.53086 0.16571 C 0.54394 0.16982 0.5275 H 0.21015 -0.19745 1.49297 H 0.64945 1.24682 0.60253 C -0.54392 -0.16983 -0.52735 H -0.2101 0.19742 -1.49282 H -0.64942 -1.24684 -0.60239 C -1.8702 0.45413 -0.16912 C -2.95634 -0.21891 0.14648 H -1.8902 1.53087 -0.16537 H -3.87298 0.2747 0.40772 H -2.97516 -1.29337 0.15365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.0747 estimate D2E/DX2 ! ! R4 R(2,5) 1.0769 estimate D2E/DX2 ! ! R5 R(2,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0856 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5529 estimate D2E/DX2 ! ! R9 R(9,10) 1.0856 estimate D2E/DX2 ! ! R10 R(9,11) 1.0848 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.3162 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8672 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8244 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3081 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.6793 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.8099 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.5028 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.9729 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.9672 estimate D2E/DX2 ! ! A9 A(2,6,9) 111.3466 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7155 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3449 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4072 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3437 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4064 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3486 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7146 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9716 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9691 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.8088 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.5055 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6776 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8661 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.825 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3086 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -0.1772 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.1003 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.984 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 1.0929 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -125.2317 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -6.7737 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 114.6635 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 55.8049 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 174.2629 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -64.2999 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -58.9368 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 58.2363 estimate D2E/DX2 ! ! D13 D(2,6,9,12) -179.9975 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -179.9986 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8256 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.9407 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8262 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 179.9992 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2345 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -114.6755 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 64.2808 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 125.2208 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -55.8229 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 6.7635 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -174.2802 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 179.1028 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -1.1029 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.1871 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9813 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956303 0.218914 -0.146657 2 6 0 1.870234 -0.454121 0.169178 3 1 0 3.872929 -0.274675 -0.407978 4 1 0 2.975022 1.293377 -0.154142 5 1 0 1.890274 -1.530858 0.165714 6 6 0 0.543936 0.169819 0.527496 7 1 0 0.210148 -0.197445 1.492968 8 1 0 0.649448 1.246825 0.602528 9 6 0 -0.543923 -0.169830 -0.527355 10 1 0 -0.210105 0.197419 -1.492818 11 1 0 -0.649415 -1.246845 -0.602388 12 6 0 -1.870205 0.454128 -0.169120 13 6 0 -2.956341 -0.218908 0.146478 14 1 0 -1.890197 1.530868 -0.165374 15 1 0 -3.872979 0.274697 0.407717 16 1 0 -2.975160 -1.293372 0.153650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316158 0.000000 3 H 1.073369 2.091912 0.000000 4 H 1.074652 2.092568 1.824680 0.000000 5 H 2.072606 1.076929 2.416203 3.042250 0.000000 6 C 2.505275 1.508893 3.486385 2.763547 2.199048 7 H 3.225383 2.138735 4.127412 3.546837 2.522383 8 H 2.634285 2.138066 3.704985 2.446020 3.073431 9 C 3.542264 2.528663 4.419709 3.829261 2.873683 10 H 3.440748 2.741267 4.250990 3.624667 3.185790 11 H 3.918844 2.751792 4.629741 4.448617 2.668457 12 C 4.832288 3.863967 5.794117 4.917396 4.265382 13 C 5.936074 4.832356 6.851967 6.128494 5.021081 14 H 5.020969 4.265319 6.044209 4.871025 4.876038 15 H 6.851973 5.794184 7.808089 6.946115 6.044309 16 H 6.128576 4.917564 6.946186 6.495435 4.871241 6 7 8 9 10 6 C 0.000000 7 H 1.085557 0.000000 8 H 1.084760 1.752651 0.000000 9 C 1.552904 2.156639 2.169720 0.000000 10 H 2.156620 3.040962 2.496109 1.085554 0.000000 11 H 2.169714 2.496117 3.058963 1.084766 1.752643 12 C 2.528672 2.741341 2.751810 1.508867 2.138693 13 C 3.542347 3.440951 3.918937 2.505238 3.225281 14 H 2.873591 3.185689 2.668361 2.199059 2.522480 15 H 4.419783 4.251189 4.629830 3.486341 4.127306 16 H 3.829456 3.625054 4.448806 2.763517 3.546667 11 12 13 14 15 11 H 0.000000 12 C 2.138073 0.000000 13 C 2.634267 1.316158 0.000000 14 H 3.073468 1.076932 2.072590 0.000000 15 H 3.704965 2.091899 1.073367 2.416159 0.000000 16 H 2.445986 2.092574 1.074653 3.042245 1.824684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956303 0.218914 -0.146657 2 6 0 1.870234 -0.454121 0.169178 3 1 0 3.872929 -0.274675 -0.407978 4 1 0 2.975022 1.293377 -0.154142 5 1 0 1.890274 -1.530858 0.165714 6 6 0 0.543936 0.169819 0.527496 7 1 0 0.210148 -0.197445 1.492968 8 1 0 0.649448 1.246825 0.602528 9 6 0 -0.543923 -0.169830 -0.527355 10 1 0 -0.210105 0.197419 -1.492818 11 1 0 -0.649415 -1.246845 -0.602388 12 6 0 -1.870205 0.454128 -0.169120 13 6 0 -2.956341 -0.218908 0.146478 14 1 0 -1.890197 1.530868 -0.165374 15 1 0 -3.872979 0.274697 0.407717 16 1 0 -2.975160 -1.293372 0.153650 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9047891 1.3638489 1.3466282 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 213.0939590173 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 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) = -234.609548967 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 ********************************************************************** 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 -- -10.18343 -10.18325 -10.18231 -10.18231 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77125 -0.71178 -0.63159 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47882 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38037 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32615 -0.26174 -0.24778 Alpha virt. eigenvalues -- 0.02332 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16312 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24097 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50990 0.53037 Alpha virt. eigenvalues -- 0.53214 0.54912 0.58117 0.60414 0.60609 Alpha virt. eigenvalues -- 0.65290 0.67154 0.68469 0.69642 0.70103 Alpha virt. eigenvalues -- 0.75213 0.76895 0.79560 0.84320 0.85745 Alpha virt. eigenvalues -- 0.87449 0.88792 0.90954 0.91331 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97901 1.00197 1.11371 Alpha virt. eigenvalues -- 1.18441 1.19745 1.31237 1.32489 1.34804 Alpha virt. eigenvalues -- 1.37442 1.47136 1.49152 1.60034 1.61918 Alpha virt. eigenvalues -- 1.68263 1.71871 1.75974 1.84557 1.91066 Alpha virt. eigenvalues -- 1.92666 1.95279 2.00601 2.00713 2.02947 Alpha virt. eigenvalues -- 2.10829 2.14553 2.21390 2.25218 2.26404 Alpha virt. eigenvalues -- 2.37023 2.38051 2.43404 2.47892 2.51595 Alpha virt. eigenvalues -- 2.61158 2.64063 2.79176 2.80634 2.87306 Alpha virt. eigenvalues -- 2.94869 4.11922 4.14380 4.19008 4.33368 Alpha virt. eigenvalues -- 4.40023 4.51778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993761 0.696099 0.366702 0.370517 -0.049092 -0.032579 2 C 0.696099 4.758316 -0.024940 -0.035488 0.368939 0.389222 3 H 0.366702 -0.024940 0.570547 -0.045750 -0.008986 0.005339 4 H 0.370517 -0.035488 -0.045750 0.575949 0.006651 -0.013610 5 H -0.049092 0.368939 -0.008986 0.006651 0.610587 -0.057388 6 C -0.032579 0.389222 0.005339 -0.013610 -0.057388 5.051644 7 H 0.001489 -0.031323 -0.000224 0.000174 -0.002380 0.364675 8 H -0.007221 -0.037336 0.000047 0.007239 0.005550 0.369319 9 C -0.002432 -0.043174 -0.000113 0.000233 -0.001889 0.355109 10 H 0.002029 0.000364 -0.000066 0.000100 -0.000183 -0.043127 11 H 0.000078 -0.002160 0.000005 0.000025 0.003952 -0.038300 12 C -0.000024 0.004243 0.000002 -0.000013 0.000007 -0.043171 13 C -0.000002 -0.000024 0.000000 0.000000 0.000001 -0.002430 14 H 0.000001 0.000007 0.000000 0.000000 0.000006 -0.001891 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000113 16 H 0.000000 -0.000013 0.000000 0.000000 0.000000 0.000233 7 8 9 10 11 12 1 C 0.001489 -0.007221 -0.002432 0.002029 0.000078 -0.000024 2 C -0.031323 -0.037336 -0.043174 0.000364 -0.002160 0.004243 3 H -0.000224 0.000047 -0.000113 -0.000066 0.000005 0.000002 4 H 0.000174 0.007239 0.000233 0.000100 0.000025 -0.000013 5 H -0.002380 0.005550 -0.001889 -0.000183 0.003952 0.000007 6 C 0.364675 0.369319 0.355109 -0.043127 -0.038300 -0.043171 7 H 0.592120 -0.035780 -0.043124 0.006382 -0.004713 0.000365 8 H -0.035780 0.594857 -0.038298 -0.004712 0.005536 -0.002161 9 C -0.043124 -0.038298 5.051640 0.364674 0.369318 0.389226 10 H 0.006382 -0.004712 0.364674 0.592124 -0.035779 -0.031328 11 H -0.004713 0.005536 0.369318 -0.035779 0.594859 -0.037334 12 C 0.000365 -0.002161 0.389226 -0.031328 -0.037334 4.758307 13 C 0.002028 0.000078 -0.032579 0.001487 -0.007221 0.696097 14 H -0.000183 0.003953 -0.057389 -0.002377 0.005550 0.368939 15 H -0.000066 0.000005 0.005340 -0.000224 0.000047 -0.024940 16 H 0.000100 0.000025 -0.013611 0.000174 0.007240 -0.035487 13 14 15 16 1 C -0.000002 0.000001 0.000000 0.000000 2 C -0.000024 0.000007 0.000002 -0.000013 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000001 0.000006 0.000000 0.000000 6 C -0.002430 -0.001891 -0.000113 0.000233 7 H 0.002028 -0.000183 -0.000066 0.000100 8 H 0.000078 0.003953 0.000005 0.000025 9 C -0.032579 -0.057389 0.005340 -0.013611 10 H 0.001487 -0.002377 -0.000224 0.000174 11 H -0.007221 0.005550 0.000047 0.007240 12 C 0.696097 0.368939 -0.024940 -0.035487 13 C 4.993766 -0.049093 0.366700 0.370518 14 H -0.049093 0.610589 -0.008986 0.006651 15 H 0.366700 -0.008986 0.570551 -0.045749 16 H 0.370518 0.006651 -0.045749 0.575947 Mulliken charges: 1 1 C -0.339324 2 C -0.042735 3 H 0.137436 4 H 0.133971 5 H 0.124225 6 C -0.302935 7 H 0.150460 8 H 0.138898 9 C -0.302929 10 H 0.150462 11 H 0.138896 12 C -0.042727 13 C -0.339326 14 H 0.124223 15 H 0.137433 16 H 0.133971 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067917 2 C 0.081490 6 C -0.013577 9 C -0.013571 12 C 0.081496 13 C -0.067921 Electronic spatial extent (au): = 908.1965 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= -38.4337 YY= -35.6270 ZZ= -40.3327 XY= -0.1193 XZ= -1.2062 YZ= -0.2613 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3026 YY= 2.5042 ZZ= -2.2016 XY= -0.1193 XZ= -1.2062 YZ= -0.2613 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= 0.0000 ZZZ= 0.0004 XYY= -0.0002 XXY= -0.0006 XXZ= -0.0024 XZZ= 0.0008 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9577 YYYY= -98.7767 ZZZZ= -86.3358 XXXY= -6.2938 XXXZ= -27.8142 YYYX= 0.9414 YYYZ= -0.2315 ZZZX= 0.1011 ZZZY= -1.1441 XXYY= -182.6357 XXZZ= -209.6642 YYZZ= -33.1652 XXYZ= 1.1643 YYXZ= -0.2580 ZZXY= -0.1619 N-N= 2.130939590173D+02 E-N=-9.683883526255D+02 KE= 2.325011337921D+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 0.010340813 0.004735297 -0.002936800 2 6 -0.019004171 0.001585409 0.007179315 3 1 0.008670426 -0.004426844 -0.002537709 4 1 0.000124282 0.010012800 0.000019606 5 1 0.000422213 -0.010245084 -0.000319094 6 6 0.003593538 -0.008510710 -0.012530895 7 1 -0.002848250 -0.002114241 0.007752416 8 1 0.000983561 0.008113316 0.001375905 9 6 -0.003581297 0.008507312 0.012523830 10 1 0.002851480 0.002114794 -0.007755697 11 1 -0.000986727 -0.008108598 -0.001375645 12 6 0.018995477 -0.001585247 -0.007158665 13 6 -0.010347293 -0.004735534 0.002922920 14 1 -0.000418215 0.010242548 0.000316855 15 1 -0.008672189 0.004426285 0.002541058 16 1 -0.000123649 -0.010011503 -0.000017400 ------------------------------------------------------------------- Cartesian Forces: Max 0.019004171 RMS 0.007197200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022382683 RMS 0.005331901 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 --- 0.00230 0.00648 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27406 0.31462 0.31465 Eigenvalues --- 0.35331 0.35332 0.35425 0.35425 0.36368 Eigenvalues --- 0.36368 0.36648 0.36648 0.36807 0.36808 Eigenvalues --- 0.62898 0.62898 RFO step: Lambda=-4.26533803D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02352858 RMS(Int)= 0.00008649 Iteration 2 RMS(Cart)= 0.00008900 RMS(Int)= 0.00001707 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48718 0.02238 0.00000 0.03534 0.03534 2.52252 R2 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539 R3 2.03080 0.01001 0.00000 0.02701 0.02701 2.05780 R4 2.03510 0.01025 0.00000 0.02787 0.02787 2.06297 R5 2.85139 -0.00053 0.00000 -0.00166 -0.00166 2.84974 R6 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R7 2.04990 0.00825 0.00000 0.02300 0.02300 2.07290 R8 2.93456 0.00004 0.00000 0.00016 0.00016 2.93472 R9 2.05140 0.00849 0.00000 0.02374 0.02374 2.07514 R10 2.04991 0.00824 0.00000 0.02299 0.02299 2.07290 R11 2.85135 -0.00052 0.00000 -0.00162 -0.00162 2.84973 R12 2.48718 0.02238 0.00000 0.03535 0.03535 2.52252 R13 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R14 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539 R15 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 A1 2.12698 0.00035 0.00000 0.00214 0.00214 2.12912 A2 2.12624 -0.00025 0.00000 -0.00152 -0.00152 2.12472 A3 2.02996 -0.00010 0.00000 -0.00062 -0.00062 2.02934 A4 2.08880 -0.00109 0.00000 -0.00537 -0.00537 2.08343 A5 2.17834 0.00157 0.00000 0.00698 0.00698 2.18532 A6 2.01590 -0.00048 0.00000 -0.00166 -0.00166 2.01425 A7 1.91939 -0.00055 0.00000 -0.00056 -0.00056 1.91883 A8 1.91929 -0.00120 0.00000 -0.00426 -0.00433 1.91496 A9 1.94336 0.00305 0.00000 0.01633 0.01630 1.95966 A10 1.87999 -0.00007 0.00000 -0.00959 -0.00961 1.87038 A11 1.89098 -0.00108 0.00000 -0.00502 -0.00503 1.88594 A12 1.90952 -0.00025 0.00000 0.00225 0.00223 1.91174 A13 1.89095 -0.00108 0.00000 -0.00500 -0.00502 1.88593 A14 1.90950 -0.00025 0.00000 0.00226 0.00224 1.91174 A15 1.94340 0.00304 0.00000 0.01631 0.01627 1.95967 A16 1.87997 -0.00007 0.00000 -0.00958 -0.00960 1.87037 A17 1.91937 -0.00055 0.00000 -0.00052 -0.00053 1.91884 A18 1.91932 -0.00120 0.00000 -0.00430 -0.00437 1.91495 A19 2.17832 0.00157 0.00000 0.00700 0.00700 2.18533 A20 2.01595 -0.00049 0.00000 -0.00170 -0.00170 2.01425 A21 2.08877 -0.00109 0.00000 -0.00535 -0.00535 2.08342 A22 2.12697 0.00035 0.00000 0.00216 0.00216 2.12912 A23 2.12625 -0.00025 0.00000 -0.00153 -0.00153 2.12472 A24 2.02997 -0.00010 0.00000 -0.00063 -0.00063 2.02934 D1 -0.00309 0.00003 0.00000 0.00001 0.00001 -0.00308 D2 -3.12589 0.00009 0.00000 0.00323 0.00322 -3.12266 D3 -3.14131 0.00003 0.00000 0.00006 0.00006 -3.14125 D4 0.01907 0.00009 0.00000 0.00328 0.00328 0.02235 D5 -2.18571 0.00055 0.00000 0.01532 0.01532 -2.17039 D6 -0.11822 -0.00060 0.00000 0.00061 0.00062 -0.11760 D7 2.00126 0.00029 0.00000 0.01141 0.01140 2.01265 D8 0.97398 0.00062 0.00000 0.01845 0.01846 0.99244 D9 3.04146 -0.00053 0.00000 0.00375 0.00376 3.04522 D10 -1.12224 0.00036 0.00000 0.01455 0.01454 -1.10771 D11 -1.02864 0.00050 0.00000 0.00617 0.00615 -1.02249 D12 1.01641 -0.00032 0.00000 -0.00687 -0.00691 1.00950 D13 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D14 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D15 -1.09651 -0.00083 0.00000 -0.01306 -0.01307 -1.10958 D16 1.02871 -0.00051 0.00000 -0.00623 -0.00621 1.02250 D17 1.09652 0.00083 0.00000 0.01305 0.01306 1.10959 D18 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D19 -1.01638 0.00032 0.00000 0.00683 0.00687 -1.00952 D20 -2.00147 -0.00029 0.00000 -0.01138 -0.01137 -2.01283 D21 1.12191 -0.00036 0.00000 -0.01440 -0.01439 1.10752 D22 2.18552 -0.00055 0.00000 -0.01531 -0.01531 2.17020 D23 -0.97429 -0.00061 0.00000 -0.01833 -0.01834 -0.99263 D24 0.11805 0.00060 0.00000 -0.00061 -0.00062 0.11743 D25 -3.04176 0.00053 0.00000 -0.00363 -0.00364 -3.04541 D26 3.12593 -0.00009 0.00000 -0.00325 -0.00325 3.12269 D27 -0.01925 -0.00009 0.00000 -0.00309 -0.00309 -0.02234 D28 0.00326 -0.00003 0.00000 -0.00015 -0.00016 0.00311 D29 3.14127 -0.00003 0.00000 0.00000 0.00000 3.14127 Item Value Threshold Converged? Maximum Force 0.022383 0.000450 NO RMS Force 0.005332 0.000300 NO Maximum Displacement 0.078220 0.001800 NO RMS Displacement 0.023494 0.001200 NO Predicted change in Energy=-2.159563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986659 0.223963 -0.145578 2 6 0 1.879390 -0.452428 0.167951 3 1 0 3.914321 -0.279358 -0.408495 4 1 0 3.011220 1.312624 -0.148991 5 1 0 1.898201 -1.543906 0.159327 6 6 0 0.551280 0.169042 0.520103 7 1 0 0.216463 -0.193572 1.501054 8 1 0 0.661007 1.257716 0.597591 9 6 0 -0.551261 -0.169027 -0.520031 10 1 0 -0.216428 0.193580 -1.500982 11 1 0 -0.660979 -1.257702 -0.597521 12 6 0 -1.879376 0.452426 -0.167895 13 6 0 -2.986698 -0.223975 0.145435 14 1 0 -1.898159 1.543903 -0.159091 15 1 0 -3.914368 0.279342 0.408334 16 1 0 -3.011297 -1.312635 0.148689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334859 0.000000 3 H 1.087665 2.122071 0.000000 4 H 1.088943 2.120589 1.848606 0.000000 5 H 2.098349 1.091675 2.446679 3.081174 0.000000 6 C 2.525315 1.508016 3.517584 2.794059 2.208744 7 H 3.249571 2.146974 4.162678 3.577980 2.540055 8 H 2.651340 2.143278 3.736156 2.466556 3.093835 9 C 3.579320 2.541987 4.468337 3.876110 2.889928 10 H 3.478190 2.755924 4.298870 3.673942 3.201116 11 H 3.962934 2.772705 4.682548 4.504753 2.684053 12 C 4.871446 3.880706 5.844683 4.965705 4.285150 13 C 5.997194 4.871500 6.923436 6.198616 5.060104 14 H 5.060027 4.285111 6.096836 4.914834 4.903908 15 H 6.923443 5.844733 7.890991 7.024390 6.096902 16 H 6.198645 4.965798 7.024408 6.576573 4.914955 6 7 8 9 10 6 C 0.000000 7 H 1.098115 0.000000 8 H 1.096930 1.766381 0.000000 9 C 1.552986 2.162126 2.180428 0.000000 10 H 2.162120 3.057696 2.511232 1.098117 0.000000 11 H 2.180425 2.511234 3.082737 1.096930 1.766377 12 C 2.541995 2.755947 2.772725 1.508010 2.146979 13 C 3.579404 3.478343 3.963030 2.525316 3.249529 14 H 2.889862 3.201020 2.683990 2.208743 2.540131 15 H 4.468409 4.299006 4.682637 3.517583 4.162645 16 H 3.876245 3.674185 4.504890 2.794066 3.577903 11 12 13 14 15 11 H 0.000000 12 C 2.143270 0.000000 13 C 2.651329 1.334862 0.000000 14 H 3.093837 1.091675 2.098344 0.000000 15 H 3.736146 2.122072 1.087666 2.446668 0.000000 16 H 2.466544 2.120592 1.088943 3.081171 1.848606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987115 0.217647 -0.145814 2 6 0 1.878480 -0.455455 0.169958 3 1 0 3.913849 -0.288423 -0.406723 4 1 0 3.013786 1.306238 -0.153176 5 1 0 1.895178 -1.546992 0.165301 6 6 0 0.551512 0.169862 0.519595 7 1 0 0.215812 -0.188538 1.501792 8 1 0 0.663334 1.258595 0.593150 9 6 0 -0.551490 -0.169847 -0.519516 10 1 0 -0.215774 0.188546 -1.501713 11 1 0 -0.663304 -1.258581 -0.593073 12 6 0 -1.878464 0.455453 -0.169894 13 6 0 -2.987152 -0.217659 0.145679 14 1 0 -1.895133 1.546989 -0.165057 15 1 0 -3.913894 0.288406 0.406570 16 1 0 -3.013862 -1.306250 0.152881 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8635148 1.3408503 1.3227397 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 211.4194450601 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= 3.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising reactants and products\DW_APP2_HEXA_OPT_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001731 -0.000001 0.000656 Ang= 0.21 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) = -234.611612653 A.U. after 11 cycles NFock= 11 Conv=0.20D-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 -0.000546926 -0.000957292 0.000244096 2 6 -0.000950883 0.001782703 0.000352647 3 1 -0.000530655 -0.000032098 0.000320052 4 1 -0.000348015 -0.000287436 0.000045154 5 1 0.000667971 0.000004087 -0.000373217 6 6 0.001034917 -0.001720710 -0.002967192 7 1 0.000044190 0.000278689 0.000767498 8 1 -0.000184682 0.000442680 0.000375598 9 6 -0.001032294 0.001718431 0.002966174 10 1 -0.000045409 -0.000277885 -0.000766481 11 1 0.000184483 -0.000442862 -0.000376102 12 6 0.000946244 -0.001782212 -0.000349975 13 6 0.000549566 0.000958639 -0.000244773 14 1 -0.000667521 -0.000003712 0.000371446 15 1 0.000531070 0.000031916 -0.000319610 16 1 0.000347943 0.000287063 -0.000045314 ------------------------------------------------------------------- Cartesian Forces: Max 0.002967192 RMS 0.000924646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001973984 RMS 0.000581090 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3613D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04090 0.05360 0.05418 0.09242 0.09252 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21837 0.21956 Eigenvalues --- 0.22001 0.22006 0.27309 0.30862 0.31463 Eigenvalues --- 0.34862 0.35331 0.35392 0.35425 0.36368 Eigenvalues --- 0.36372 0.36648 0.36699 0.36808 0.37731 Eigenvalues --- 0.62898 0.67098 RFO step: Lambda=-9.80607629D-05 EMin= 2.30000001D-03 Quartic linear search produced a step of -0.01824. Iteration 1 RMS(Cart)= 0.00875553 RMS(Int)= 0.00003347 Iteration 2 RMS(Cart)= 0.00004567 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52252 -0.00197 -0.00064 -0.00171 -0.00236 2.52016 R2 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R3 2.05780 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R4 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R5 2.84974 -0.00185 0.00003 -0.00582 -0.00579 2.84394 R6 2.07514 0.00058 -0.00043 0.00252 0.00209 2.07723 R7 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R8 2.93472 -0.00152 0.00000 -0.00545 -0.00546 2.92926 R9 2.07514 0.00058 -0.00043 0.00252 0.00209 2.07723 R10 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R11 2.84973 -0.00185 0.00003 -0.00582 -0.00579 2.84394 R12 2.52252 -0.00197 -0.00064 -0.00172 -0.00236 2.52016 R13 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R14 2.05539 -0.00051 -0.00049 -0.00034 -0.00083 2.05456 R15 2.05780 -0.00030 -0.00049 0.00024 -0.00025 2.05756 A1 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A2 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A3 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A4 2.08343 -0.00076 0.00010 -0.00486 -0.00477 2.07866 A5 2.18532 -0.00001 -0.00013 0.00024 0.00011 2.18543 A6 2.01425 0.00077 0.00003 0.00468 0.00471 2.01895 A7 1.91883 -0.00021 0.00001 -0.00111 -0.00111 1.91772 A8 1.91496 0.00003 0.00008 0.00117 0.00125 1.91621 A9 1.95966 0.00036 -0.00030 0.00339 0.00308 1.96274 A10 1.87038 -0.00024 0.00018 -0.00542 -0.00524 1.86514 A11 1.88594 0.00012 0.00009 0.00119 0.00128 1.88722 A12 1.91174 -0.00009 -0.00004 0.00036 0.00031 1.91206 A13 1.88593 0.00013 0.00009 0.00119 0.00128 1.88722 A14 1.91174 -0.00009 -0.00004 0.00036 0.00032 1.91206 A15 1.95967 0.00036 -0.00030 0.00338 0.00308 1.96275 A16 1.87037 -0.00024 0.00018 -0.00541 -0.00523 1.86514 A17 1.91884 -0.00021 0.00001 -0.00112 -0.00112 1.91772 A18 1.91495 0.00003 0.00008 0.00118 0.00125 1.91621 A19 2.18533 -0.00001 -0.00013 0.00024 0.00011 2.18544 A20 2.01425 0.00077 0.00003 0.00467 0.00470 2.01895 A21 2.08342 -0.00076 0.00010 -0.00486 -0.00476 2.07866 A22 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A24 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 D1 -0.00308 -0.00010 0.00000 -0.00248 -0.00248 -0.00556 D2 -3.12266 -0.00017 -0.00006 -0.00584 -0.00590 -3.12856 D3 -3.14125 -0.00001 0.00000 0.00036 0.00035 -3.14090 D4 0.02235 -0.00008 -0.00006 -0.00301 -0.00306 0.01929 D5 -2.17039 0.00035 -0.00028 0.02040 0.02012 -2.15026 D6 -0.11760 -0.00006 -0.00001 0.01384 0.01383 -0.10377 D7 2.01265 0.00010 -0.00021 0.01743 0.01723 2.02988 D8 0.99244 0.00030 -0.00034 0.01726 0.01692 1.00936 D9 3.04522 -0.00011 -0.00007 0.01070 0.01063 3.05585 D10 -1.10771 0.00005 -0.00027 0.01429 0.01402 -1.09369 D11 -1.02249 0.00005 -0.00011 0.00154 0.00143 -1.02107 D12 1.00950 -0.00022 0.00013 -0.00404 -0.00392 1.00559 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D14 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D15 -1.10958 -0.00027 0.00024 -0.00560 -0.00536 -1.11494 D16 1.02250 -0.00005 0.00011 -0.00156 -0.00145 1.02106 D17 1.10959 0.00027 -0.00024 0.00557 0.00534 1.11493 D18 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D19 -1.00952 0.00022 -0.00013 0.00404 0.00391 -1.00561 D20 -2.01283 -0.00010 0.00021 -0.01737 -0.01717 -2.03000 D21 1.10752 -0.00004 0.00026 -0.01421 -0.01395 1.09358 D22 2.17020 -0.00035 0.00028 -0.02034 -0.02006 2.15014 D23 -0.99263 -0.00030 0.00033 -0.01718 -0.01684 -1.00947 D24 0.11743 0.00006 0.00001 -0.01378 -0.01377 0.10365 D25 -3.04541 0.00011 0.00007 -0.01062 -0.01055 -3.05595 D26 3.12269 0.00017 0.00006 0.00584 0.00589 3.12858 D27 -0.02234 0.00008 0.00006 0.00302 0.00307 -0.01927 D28 0.00311 0.00010 0.00000 0.00245 0.00246 0.00557 D29 3.14127 0.00001 0.00000 -0.00037 -0.00036 3.14090 Item Value Threshold Converged? Maximum Force 0.001974 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025239 0.001800 NO RMS Displacement 0.008757 0.001200 NO Predicted change in Energy=-5.059668D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987717 0.223854 -0.142907 2 6 0 1.878201 -0.450482 0.161667 3 1 0 3.914908 -0.281500 -0.401744 4 1 0 3.013669 1.312351 -0.139684 5 1 0 1.899078 -1.542157 0.145971 6 6 0 0.553908 0.171409 0.514331 7 1 0 0.225556 -0.183230 1.501600 8 1 0 0.662820 1.261371 0.587469 9 6 0 -0.553896 -0.171398 -0.514289 10 1 0 -0.225541 0.183247 -1.501556 11 1 0 -0.662802 -1.261360 -0.587437 12 6 0 -1.878194 0.450479 -0.161628 13 6 0 -2.987742 -0.223865 0.142810 14 1 0 -1.899055 1.542154 -0.145823 15 1 0 -3.914940 0.281483 0.401637 16 1 0 -3.013715 -1.312362 0.139482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333612 0.000000 3 H 1.087227 2.119944 0.000000 4 H 1.088812 2.118415 1.849668 0.000000 5 H 2.094607 1.091987 2.439840 3.077683 0.000000 6 C 2.521535 1.504949 3.512925 2.789249 2.209407 7 H 3.240317 2.144313 4.152553 3.564288 2.546584 8 H 2.648591 2.142171 3.732971 2.461268 3.095646 9 C 3.582900 2.539665 4.471577 3.881927 2.886521 10 H 3.488926 2.755659 4.309165 3.690806 3.194585 11 H 3.966075 2.770446 4.685087 4.510090 2.679545 12 C 4.871221 3.876435 5.844098 4.967255 4.281705 13 C 5.999017 4.871254 6.924337 6.201346 5.061513 14 H 5.061468 4.281683 6.098637 4.918099 4.901421 15 H 6.924342 5.844128 7.891064 7.025762 6.098674 16 H 6.201362 4.967310 7.025769 6.580001 4.918169 6 7 8 9 10 6 C 0.000000 7 H 1.099220 0.000000 8 H 1.097829 1.764570 0.000000 9 C 1.550098 2.161364 2.178783 0.000000 10 H 2.161361 3.058879 2.513078 1.099221 0.000000 11 H 2.178785 2.513090 3.082507 1.097829 1.764568 12 C 2.539669 2.755663 2.770459 1.504947 2.144314 13 C 3.582953 3.489018 3.966138 2.521535 3.240283 14 H 2.886480 3.194514 2.679507 2.209407 2.546622 15 H 4.471623 4.309243 4.685146 3.512924 4.152524 16 H 3.882012 3.690959 4.510178 2.789252 3.564234 11 12 13 14 15 11 H 0.000000 12 C 2.142169 0.000000 13 C 2.648586 1.333612 0.000000 14 H 3.095648 1.091988 2.094605 0.000000 15 H 3.732966 2.119944 1.087227 2.439835 0.000000 16 H 2.461261 2.118416 1.088812 3.077682 1.849668 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988252 0.213328 -0.147754 2 6 0 1.877129 -0.450616 0.173342 3 1 0 3.914322 -0.300481 -0.393639 4 1 0 3.016715 1.301502 -0.171774 5 1 0 1.895490 -1.542387 0.184983 6 6 0 0.554211 0.182955 0.510014 7 1 0 0.224864 -0.146101 1.505773 8 1 0 0.665625 1.274153 0.555871 9 6 0 -0.554197 -0.182942 -0.509965 10 1 0 -0.224847 0.146121 -1.505722 11 1 0 -0.665604 -1.274140 -0.555832 12 6 0 -1.877119 0.450616 -0.173295 13 6 0 -2.988275 -0.213340 0.147665 14 1 0 -1.895464 1.542389 -0.184827 15 1 0 -3.914350 0.300462 0.393541 16 1 0 -3.016759 -1.301516 0.171580 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0031946 1.3411193 1.3222587 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 211.5716370229 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= 3.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising reactants and products\DW_APP2_HEXA_OPT_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.010517 -0.000185 0.000111 Ang= 1.21 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) = -234.611681389 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277140 -0.000056494 0.000120452 2 6 -0.000284874 0.000291837 0.000190324 3 1 -0.000231533 0.000049582 0.000102730 4 1 -0.000071273 -0.000189869 -0.000046833 5 1 0.000115972 0.000135506 -0.000179467 6 6 0.000110737 -0.000548329 -0.000959924 7 1 0.000044927 0.000187917 0.000189835 8 1 -0.000016682 -0.000017125 0.000094485 9 6 -0.000109890 0.000547489 0.000959756 10 1 -0.000045177 -0.000187665 -0.000189498 11 1 0.000016612 0.000017227 -0.000094584 12 6 0.000283596 -0.000291296 -0.000190345 13 6 -0.000276513 0.000056676 -0.000120072 14 1 -0.000115773 -0.000135594 0.000178992 15 1 0.000231511 -0.000049680 -0.000102567 16 1 0.000071221 0.000189819 0.000046717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959924 RMS 0.000272840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409860 RMS 0.000141086 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.87D-05 DEPred=-5.06D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 5.6530D-01 1.7691D-01 Trust test= 1.36D+00 RLast= 5.90D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00472 0.00648 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04060 0.04985 0.05406 0.09170 0.09291 Eigenvalues --- 0.12813 0.12885 0.15543 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21287 0.21948 Eigenvalues --- 0.22000 0.22037 0.27144 0.31463 0.31919 Eigenvalues --- 0.35070 0.35331 0.35425 0.35486 0.36368 Eigenvalues --- 0.36431 0.36648 0.36713 0.36808 0.37332 Eigenvalues --- 0.62898 0.68182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.70489107D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50574 -0.50574 Iteration 1 RMS(Cart)= 0.01150243 RMS(Int)= 0.00004701 Iteration 2 RMS(Cart)= 0.00006627 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R2 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R3 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R4 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R5 2.84394 -0.00030 -0.00293 0.00054 -0.00239 2.84155 R6 2.07723 0.00010 0.00106 -0.00004 0.00101 2.07824 R7 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07506 R8 2.92926 -0.00041 -0.00276 -0.00035 -0.00311 2.92615 R9 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R10 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07507 R11 2.84394 -0.00030 -0.00293 0.00054 -0.00238 2.84156 R12 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R13 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R14 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R15 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 A1 2.12803 -0.00006 -0.00055 -0.00019 -0.00075 2.12729 A2 2.12311 -0.00002 -0.00082 0.00035 -0.00047 2.12264 A3 2.03203 0.00008 0.00136 -0.00015 0.00121 2.03325 A4 2.07866 -0.00024 -0.00241 -0.00047 -0.00289 2.07577 A5 2.18543 0.00015 0.00006 0.00105 0.00111 2.18655 A6 2.01895 0.00009 0.00238 -0.00058 0.00180 2.02076 A7 1.91772 -0.00010 -0.00056 -0.00008 -0.00064 1.91707 A8 1.91621 -0.00012 0.00063 -0.00111 -0.00049 1.91572 A9 1.96274 0.00033 0.00156 0.00218 0.00374 1.96648 A10 1.86514 -0.00006 -0.00265 -0.00138 -0.00403 1.86111 A11 1.88722 -0.00004 0.00065 -0.00019 0.00045 1.88767 A12 1.91206 -0.00003 0.00016 0.00042 0.00057 1.91263 A13 1.88722 -0.00004 0.00065 -0.00019 0.00046 1.88767 A14 1.91206 -0.00003 0.00016 0.00041 0.00057 1.91263 A15 1.96275 0.00033 0.00156 0.00218 0.00373 1.96648 A16 1.86514 -0.00006 -0.00265 -0.00138 -0.00403 1.86111 A17 1.91772 -0.00010 -0.00057 -0.00008 -0.00065 1.91707 A18 1.91621 -0.00012 0.00063 -0.00111 -0.00048 1.91572 A19 2.18544 0.00015 0.00006 0.00105 0.00111 2.18655 A20 2.01895 0.00009 0.00238 -0.00058 0.00180 2.02075 A21 2.07866 -0.00024 -0.00241 -0.00047 -0.00288 2.07578 A22 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A23 2.12311 -0.00002 -0.00082 0.00035 -0.00047 2.12264 A24 2.03203 0.00008 0.00136 -0.00015 0.00121 2.03325 D1 -0.00556 -0.00002 -0.00126 0.00033 -0.00093 -0.00649 D2 -3.12856 -0.00004 -0.00298 0.00009 -0.00289 -3.13145 D3 -3.14090 -0.00005 0.00018 -0.00200 -0.00183 3.14046 D4 0.01929 -0.00006 -0.00155 -0.00224 -0.00379 0.01550 D5 -2.15026 0.00019 0.01018 0.01406 0.02424 -2.12602 D6 -0.10377 -0.00002 0.00700 0.01168 0.01867 -0.08510 D7 2.02988 0.00009 0.00871 0.01291 0.02163 2.05151 D8 1.00936 0.00017 0.00856 0.01382 0.02238 1.03174 D9 3.05585 -0.00003 0.00537 0.01144 0.01681 3.07266 D10 -1.09369 0.00007 0.00709 0.01268 0.01977 -1.07392 D11 -1.02107 0.00006 0.00072 0.00117 0.00189 -1.01918 D12 1.00559 -0.00005 -0.00198 -0.00036 -0.00234 1.00325 D13 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D14 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D15 -1.11494 -0.00011 -0.00271 -0.00151 -0.00423 -1.11917 D16 1.02106 -0.00006 -0.00073 -0.00115 -0.00188 1.01917 D17 1.11493 0.00011 0.00270 0.00154 0.00424 1.11917 D18 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D19 -1.00561 0.00005 0.00198 0.00038 0.00236 -1.00325 D20 -2.03000 -0.00009 -0.00868 -0.01286 -0.02155 -2.05155 D21 1.09358 -0.00007 -0.00705 -0.01264 -0.01969 1.07389 D22 2.15014 -0.00019 -0.01015 -0.01401 -0.02416 2.12598 D23 -1.00947 -0.00017 -0.00852 -0.01379 -0.02230 -1.03177 D24 0.10365 0.00002 -0.00696 -0.01163 -0.01859 0.08506 D25 -3.05595 0.00004 -0.00533 -0.01141 -0.01674 -3.07269 D26 3.12858 0.00004 0.00298 -0.00010 0.00288 3.13146 D27 -0.01927 0.00006 0.00155 0.00223 0.00378 -0.01549 D28 0.00557 0.00002 0.00124 -0.00032 0.00092 0.00649 D29 3.14090 0.00005 -0.00018 0.00200 0.00182 -3.14046 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031588 0.001800 NO RMS Displacement 0.011495 0.001200 NO Predicted change in Energy=-1.667395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993562 0.224436 -0.138468 2 6 0 1.879806 -0.447576 0.154770 3 1 0 3.919415 -0.283226 -0.395748 4 1 0 3.023151 1.312514 -0.127546 5 1 0 1.899191 -1.539027 0.129255 6 6 0 0.557414 0.174957 0.508043 7 1 0 0.236056 -0.169946 1.501639 8 1 0 0.666279 1.265635 0.573942 9 6 0 -0.557412 -0.174959 -0.508038 10 1 0 -0.236055 0.169947 -1.501634 11 1 0 -0.666278 -1.265637 -0.573941 12 6 0 -1.879805 0.447575 -0.154765 13 6 0 -2.993573 -0.224437 0.138428 14 1 0 -1.899180 1.539024 -0.129219 15 1 0 -3.919427 0.283225 0.395705 16 1 0 -3.023170 -1.312515 0.127476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333432 0.000000 3 H 1.086793 2.118982 0.000000 4 H 1.088535 2.117749 1.849759 0.000000 5 H 2.092636 1.091920 2.435974 3.075796 0.000000 6 C 2.520960 1.503686 3.511385 2.788883 2.209431 7 H 3.232542 2.143141 4.144882 3.552440 2.554181 8 H 2.647238 2.140899 3.731241 2.459497 3.095795 9 C 3.592425 2.540407 4.479544 3.895867 2.881271 10 H 3.505940 2.757150 4.323920 3.716988 3.184284 11 H 3.975473 2.771784 4.693130 4.523054 2.674109 12 C 4.878500 3.877085 5.850052 4.978739 4.278792 13 C 6.010319 4.878512 6.933845 6.215619 5.066297 14 H 5.066276 4.278781 6.103088 4.927540 4.895797 15 H 6.933845 5.850062 7.899032 7.037941 6.103107 16 H 6.215626 4.978759 7.037947 6.596500 4.927570 6 7 8 9 10 6 C 0.000000 7 H 1.099755 0.000000 8 H 1.098077 1.762557 0.000000 9 C 1.548451 2.160653 2.177937 0.000000 10 H 2.160653 3.059095 2.514509 1.099755 0.000000 11 H 2.177940 2.514513 3.082317 1.098077 1.762557 12 C 2.540408 2.757150 2.771783 1.503686 2.143139 13 C 3.592442 3.505969 3.975488 2.520961 3.232529 14 H 2.881257 3.184260 2.674090 2.209430 2.554188 15 H 4.479559 4.323944 4.693144 3.511385 4.144870 16 H 3.895894 3.717034 4.523077 2.788884 3.552422 11 12 13 14 15 11 H 0.000000 12 C 2.140899 0.000000 13 C 2.647237 1.333432 0.000000 14 H 3.095795 1.091921 2.092636 0.000000 15 H 3.731241 2.118982 1.086793 2.435975 0.000000 16 H 2.459496 2.117748 1.088535 3.075796 1.849759 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994245 0.207757 -0.149335 2 6 0 1.878405 -0.445010 0.177527 3 1 0 3.918495 -0.315208 -0.380390 4 1 0 3.027237 1.294888 -0.193688 5 1 0 1.894376 -1.536402 0.207483 6 6 0 0.557982 0.198793 0.498572 7 1 0 0.235589 -0.094193 1.508366 8 1 0 0.670260 1.291065 0.509002 9 6 0 -0.557977 -0.198792 -0.498556 10 1 0 -0.235585 0.094197 -1.508349 11 1 0 -0.670256 -1.291064 -0.508990 12 6 0 -1.878402 0.445010 -0.177511 13 6 0 -2.994253 -0.207758 0.149306 14 1 0 -1.894362 1.536404 -0.207436 15 1 0 -3.918504 0.315207 0.380358 16 1 0 -3.027253 -1.294890 0.193628 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1686672 1.3376208 1.3179272 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 211.5518342986 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:\Comp Phys\Optimising reactants and products\DW_APP2_HEXA_OPT_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.012721 -0.000203 0.000241 Ang= 1.46 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) = -234.611703525 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035493 0.000156990 0.000071367 2 6 0.000197001 -0.000253545 -0.000143411 3 1 0.000039178 -0.000000370 0.000022590 4 1 0.000049499 -0.000000768 -0.000031217 5 1 -0.000115968 0.000030898 -0.000013553 6 6 -0.000338618 0.000225741 0.000258296 7 1 0.000066900 0.000007129 -0.000050573 8 1 0.000024010 -0.000067086 -0.000082574 9 6 0.000338111 -0.000225587 -0.000258259 10 1 -0.000066696 -0.000007162 0.000050571 11 1 -0.000023942 0.000067113 0.000082612 12 6 -0.000196294 0.000253641 0.000142986 13 6 -0.000035728 -0.000157167 -0.000070822 14 1 0.000115816 -0.000030997 0.000013523 15 1 -0.000039232 0.000000370 -0.000022619 16 1 -0.000049530 0.000000797 0.000031082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338618 RMS 0.000133169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236500 RMS 0.000065674 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 1 2 3 4 DE= -2.21D-05 DEPred=-1.67D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-02 DXNew= 5.6530D-01 2.1970D-01 Trust test= 1.33D+00 RLast= 7.32D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00319 0.00648 0.01694 0.01704 Eigenvalues --- 0.03131 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04032 0.05394 0.05427 0.09184 0.09334 Eigenvalues --- 0.12841 0.12914 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16904 0.21806 0.21943 Eigenvalues --- 0.22000 0.22047 0.27175 0.31463 0.33736 Eigenvalues --- 0.35302 0.35331 0.35425 0.35871 0.36368 Eigenvalues --- 0.36537 0.36648 0.36762 0.36808 0.37489 Eigenvalues --- 0.62898 0.69691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.41913844D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37359 -0.50008 0.12649 Iteration 1 RMS(Cart)= 0.00632694 RMS(Int)= 0.00001338 Iteration 2 RMS(Cart)= 0.00001971 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51982 0.00017 0.00017 -0.00004 0.00013 2.51996 R2 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R3 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R4 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R5 2.84155 0.00024 -0.00016 0.00037 0.00021 2.84176 R6 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R7 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R8 2.92615 0.00000 -0.00047 -0.00037 -0.00084 2.92531 R9 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R10 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R11 2.84156 0.00024 -0.00016 0.00037 0.00021 2.84176 R12 2.51982 0.00017 0.00017 -0.00004 0.00014 2.51996 R13 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A2 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A3 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 A4 2.07577 0.00011 -0.00048 0.00067 0.00019 2.07597 A5 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18665 A6 2.02076 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A7 1.91707 -0.00001 -0.00010 -0.00046 -0.00056 1.91652 A8 1.91572 -0.00001 -0.00034 0.00007 -0.00027 1.91546 A9 1.96648 -0.00004 0.00101 -0.00077 0.00023 1.96671 A10 1.86111 0.00002 -0.00084 0.00067 -0.00018 1.86094 A11 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A12 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A13 1.88767 0.00003 0.00001 0.00042 0.00043 1.88811 A14 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A15 1.96648 -0.00004 0.00100 -0.00077 0.00023 1.96671 A16 1.86111 0.00002 -0.00084 0.00067 -0.00018 1.86094 A17 1.91707 -0.00001 -0.00010 -0.00045 -0.00056 1.91651 A18 1.91572 -0.00001 -0.00034 0.00007 -0.00027 1.91546 A19 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18665 A20 2.02075 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A21 2.07578 0.00011 -0.00047 0.00067 0.00019 2.07597 A22 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A23 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A24 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 D1 -0.00649 -0.00001 -0.00003 -0.00034 -0.00037 -0.00686 D2 -3.13145 -0.00003 -0.00033 -0.00237 -0.00271 -3.13416 D3 3.14046 0.00000 -0.00073 0.00087 0.00015 3.14061 D4 0.01550 -0.00003 -0.00103 -0.00116 -0.00218 0.01332 D5 -2.12602 0.00004 0.00651 0.00623 0.01273 -2.11329 D6 -0.08510 0.00006 0.00523 0.00681 0.01204 -0.07306 D7 2.05151 0.00005 0.00590 0.00652 0.01242 2.06393 D8 1.03174 0.00002 0.00622 0.00424 0.01046 1.04220 D9 3.07266 0.00003 0.00494 0.00483 0.00977 3.08243 D10 -1.07392 0.00003 0.00561 0.00454 0.01015 -1.06377 D11 -1.01918 -0.00003 0.00053 -0.00078 -0.00025 -1.01943 D12 1.00325 0.00002 -0.00038 0.00033 -0.00005 1.00320 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11917 0.00005 -0.00090 0.00111 0.00020 -1.11897 D16 1.01917 0.00003 -0.00052 0.00077 0.00025 1.01943 D17 1.11917 -0.00005 0.00091 -0.00111 -0.00020 1.11897 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00325 -0.00003 0.00039 -0.00033 0.00005 -1.00320 D20 -2.05155 -0.00005 -0.00588 -0.00651 -0.01238 -2.06393 D21 1.07389 -0.00003 -0.00559 -0.00452 -0.01011 1.06377 D22 2.12598 -0.00004 -0.00649 -0.00621 -0.01270 2.11329 D23 -1.03177 -0.00002 -0.00620 -0.00423 -0.01043 -1.04220 D24 0.08506 -0.00006 -0.00520 -0.00680 -0.01200 0.07306 D25 -3.07269 -0.00003 -0.00492 -0.00482 -0.00974 -3.08243 D26 3.13146 0.00003 0.00033 0.00237 0.00270 3.13416 D27 -0.01549 0.00003 0.00102 0.00115 0.00218 -0.01331 D28 0.00649 0.00001 0.00003 0.00034 0.00037 0.00686 D29 -3.14046 0.00000 0.00073 -0.00088 -0.00015 -3.14061 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.016749 0.001800 NO RMS Displacement 0.006325 0.001200 NO Predicted change in Energy=-2.585705D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996645 0.224923 -0.136381 2 6 0 1.880572 -0.446125 0.150510 3 1 0 3.922186 -0.283819 -0.392611 4 1 0 3.028804 1.312846 -0.120632 5 1 0 1.897632 -1.537478 0.120392 6 6 0 0.558911 0.177428 0.505185 7 1 0 0.241577 -0.163139 1.501610 8 1 0 0.667803 1.268383 0.566011 9 6 0 -0.558914 -0.177429 -0.505197 10 1 0 -0.241582 0.163139 -1.501622 11 1 0 -0.667807 -1.268384 -0.566024 12 6 0 -1.880575 0.446124 -0.150521 13 6 0 -2.996649 -0.224923 0.136368 14 1 0 -1.897634 1.537477 -0.120403 15 1 0 -3.922190 0.283818 0.392597 16 1 0 -3.028808 -1.312847 0.120617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333503 0.000000 3 H 1.086782 2.118846 0.000000 4 H 1.088512 2.118002 1.849714 0.000000 5 H 2.092802 1.091902 2.435909 3.076035 0.000000 6 C 2.521193 1.503795 3.511467 2.789479 2.209331 7 H 3.228623 2.142861 4.141197 3.546664 2.557164 8 H 2.646822 2.140791 3.730856 2.459223 3.095789 9 C 3.597209 2.540323 4.483776 3.903912 2.876754 10 H 3.514800 2.757586 4.332048 3.731539 3.177935 11 H 3.980297 2.771960 4.697603 4.530568 2.669280 12 C 4.882255 3.877235 5.853499 4.985389 4.275854 13 C 6.016339 4.882255 6.939277 6.223895 5.067252 14 H 5.067250 4.275852 6.104221 4.931556 4.890540 15 H 6.939277 5.853500 7.903985 7.045467 6.104223 16 H 6.223895 4.985389 7.045467 6.606597 4.931559 6 7 8 9 10 6 C 0.000000 7 H 1.099795 0.000000 8 H 1.098062 1.762461 0.000000 9 C 1.548007 2.160616 2.177772 0.000000 10 H 2.160617 3.059297 2.514687 1.099795 0.000000 11 H 2.177773 2.514688 3.082295 1.098062 1.762461 12 C 2.540322 2.757584 2.771959 1.503796 2.142861 13 C 3.597210 3.514799 3.980297 2.521193 3.228621 14 H 2.876753 3.177931 2.669278 2.209331 2.557162 15 H 4.483777 4.332048 4.697603 3.511468 4.141195 16 H 3.903913 3.731540 4.530569 2.789479 3.546663 11 12 13 14 15 11 H 0.000000 12 C 2.140791 0.000000 13 C 2.646823 1.333503 0.000000 14 H 3.095789 1.091902 2.092802 0.000000 15 H 3.730857 2.118846 1.086782 2.435910 0.000000 16 H 2.459223 2.118002 1.088512 3.076035 1.849714 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997442 0.204714 -0.150060 2 6 0 1.878939 -0.442333 0.179355 3 1 0 3.921104 -0.322884 -0.372735 4 1 0 3.033574 1.291259 -0.204584 5 1 0 1.892012 -1.533408 0.219771 6 6 0 0.559583 0.207638 0.492783 7 1 0 0.241059 -0.066719 1.509061 8 1 0 0.672463 1.299839 0.483060 9 6 0 -0.559582 -0.207638 -0.492783 10 1 0 -0.241060 0.066721 -1.509060 11 1 0 -0.672463 -1.299839 -0.483061 12 6 0 -1.878939 0.442333 -0.179354 13 6 0 -2.997442 -0.204714 0.150059 14 1 0 -1.892010 1.533409 -0.219770 15 1 0 -3.921105 0.322884 0.372733 16 1 0 -3.033575 -1.291259 0.204581 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2453099 1.3358276 1.3156319 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 211.5177816659 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:\Comp Phys\Optimising reactants and products\DW_APP2_HEXA_OPT_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006803 -0.000082 0.000158 Ang= 0.78 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) = -234.611708791 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 -0.000030357 0.000050358 0.000067938 2 6 0.000236763 -0.000135841 -0.000050606 3 1 0.000044615 0.000006777 -0.000021732 4 1 0.000025657 0.000005741 -0.000022145 5 1 -0.000085103 0.000016901 -0.000003125 6 6 -0.000191961 0.000192963 0.000232929 7 1 0.000033467 -0.000013024 -0.000056543 8 1 0.000015698 -0.000051421 -0.000060902 9 6 0.000191601 -0.000192800 -0.000232808 10 1 -0.000033358 0.000012979 0.000056522 11 1 -0.000015649 0.000051397 0.000060931 12 6 -0.000236226 0.000135846 0.000050263 13 6 0.000030131 -0.000050471 -0.000067844 14 1 0.000084974 -0.000016926 0.000003222 15 1 -0.000044603 -0.000006756 0.000021758 16 1 -0.000025650 -0.000005724 0.000022140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236763 RMS 0.000099058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204952 RMS 0.000048441 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 1 2 3 4 5 DE= -5.27D-06 DEPred=-2.59D-06 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 5.6530D-01 1.1854D-01 Trust test= 2.04D+00 RLast= 3.95D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00648 0.01704 0.01748 Eigenvalues --- 0.03144 0.03198 0.03198 0.03295 0.04026 Eigenvalues --- 0.04029 0.05347 0.05392 0.09189 0.09338 Eigenvalues --- 0.12843 0.12914 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16209 0.21782 0.21943 Eigenvalues --- 0.22000 0.22075 0.27509 0.31463 0.32634 Eigenvalues --- 0.35126 0.35331 0.35425 0.35461 0.36368 Eigenvalues --- 0.36417 0.36648 0.36707 0.36808 0.37822 Eigenvalues --- 0.62898 0.68575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.50503887D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50480 -0.45841 -0.15929 0.11290 Iteration 1 RMS(Cart)= 0.00314636 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R2 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R3 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R4 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R5 2.84176 0.00020 0.00065 0.00013 0.00078 2.84254 R6 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R7 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R8 2.92531 0.00010 0.00005 0.00009 0.00014 2.92545 R9 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R10 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R11 2.84176 0.00020 0.00065 0.00013 0.00078 2.84254 R12 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R13 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R14 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R15 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 A1 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A2 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A3 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 A4 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A5 2.18665 0.00000 0.00009 -0.00010 -0.00001 2.18665 A6 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01985 A7 1.91652 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A8 1.91546 -0.00001 -0.00030 0.00007 -0.00022 1.91523 A9 1.96671 -0.00001 -0.00006 -0.00011 -0.00016 1.96655 A10 1.86094 0.00003 0.00032 0.00025 0.00056 1.86150 A11 1.88810 0.00000 0.00009 0.00008 0.00018 1.88828 A12 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A13 1.88811 0.00000 0.00009 0.00008 0.00018 1.88828 A14 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A15 1.96671 -0.00001 -0.00006 -0.00011 -0.00016 1.96655 A16 1.86094 0.00003 0.00032 0.00025 0.00056 1.86150 A17 1.91651 -0.00001 -0.00018 -0.00024 -0.00043 1.91609 A18 1.91546 -0.00001 -0.00030 0.00007 -0.00022 1.91523 A19 2.18665 0.00000 0.00009 -0.00010 -0.00001 2.18665 A20 2.02048 -0.00008 -0.00059 -0.00005 -0.00063 2.01985 A21 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A22 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A23 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A24 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 D1 -0.00686 0.00001 0.00005 0.00006 0.00011 -0.00675 D2 -3.13416 0.00002 -0.00083 0.00101 0.00017 -3.13398 D3 3.14061 -0.00002 -0.00005 -0.00079 -0.00083 3.13977 D4 0.01332 -0.00001 -0.00093 0.00016 -0.00077 0.01254 D5 -2.11329 0.00000 0.00528 0.00037 0.00565 -2.10764 D6 -0.07306 0.00002 0.00538 0.00057 0.00595 -0.06711 D7 2.06393 0.00001 0.00533 0.00051 0.00583 2.06976 D8 1.04220 0.00001 0.00441 0.00129 0.00570 1.04790 D9 3.08243 0.00003 0.00451 0.00149 0.00600 3.08843 D10 -1.06377 0.00002 0.00446 0.00143 0.00588 -1.05789 D11 -1.01943 -0.00002 -0.00020 -0.00032 -0.00052 -1.01995 D12 1.00320 0.00002 0.00031 0.00000 0.00031 1.00351 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.11897 0.00004 0.00051 0.00032 0.00083 -1.11813 D16 1.01943 0.00002 0.00020 0.00032 0.00052 1.01995 D17 1.11897 -0.00004 -0.00051 -0.00032 -0.00083 1.11814 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.00320 -0.00002 -0.00031 0.00000 -0.00031 -1.00351 D20 -2.06393 -0.00001 -0.00531 -0.00051 -0.00582 -2.06975 D21 1.06377 -0.00002 -0.00444 -0.00143 -0.00588 1.05790 D22 2.11329 0.00000 -0.00527 -0.00038 -0.00564 2.10765 D23 -1.04220 -0.00001 -0.00440 -0.00130 -0.00570 -1.04789 D24 0.07306 -0.00002 -0.00537 -0.00057 -0.00594 0.06712 D25 -3.08243 -0.00003 -0.00450 -0.00149 -0.00599 -3.08842 D26 3.13416 -0.00002 0.00083 -0.00101 -0.00018 3.13398 D27 -0.01331 0.00001 0.00093 -0.00016 0.00077 -0.01254 D28 0.00686 -0.00001 -0.00005 -0.00006 -0.00011 0.00675 D29 -3.14061 0.00002 0.00005 0.00079 0.00084 -3.13977 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008313 0.001800 NO RMS Displacement 0.003146 0.001200 NO Predicted change in Energy=-7.917224D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998334 0.225140 -0.135021 2 6 0 1.881195 -0.445419 0.148927 3 1 0 3.923596 -0.283931 -0.391870 4 1 0 3.031760 1.312985 -0.117044 5 1 0 1.896355 -1.536685 0.115993 6 6 0 0.559525 0.178855 0.504054 7 1 0 0.244004 -0.159754 1.501626 8 1 0 0.668449 1.269873 0.561909 9 6 0 -0.559530 -0.178857 -0.504071 10 1 0 -0.244009 0.159752 -1.501643 11 1 0 -0.668454 -1.269874 -0.561926 12 6 0 -1.881200 0.445418 -0.148944 13 6 0 -2.998336 -0.225140 0.135015 14 1 0 -1.896361 1.536684 -0.116019 15 1 0 -3.923597 0.283931 0.391866 16 1 0 -3.031760 -1.312986 0.117047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 H 1.086846 2.118948 0.000000 4 H 1.088507 2.118141 1.849606 0.000000 5 H 2.093177 1.091868 2.436601 3.076373 0.000000 6 C 2.521576 1.504209 3.511954 2.789974 2.209249 7 H 3.226932 2.142848 4.140066 3.544099 2.558550 8 H 2.646799 2.140919 3.730949 2.459283 3.095700 9 C 3.599696 2.540591 4.485761 3.908036 2.873943 10 H 3.519193 2.758099 4.335595 3.738680 3.174241 11 H 3.982795 2.772319 4.699780 4.534387 2.666272 12 C 4.884523 3.877878 5.855478 4.989075 4.274207 13 C 6.019611 4.884521 6.942205 6.228276 5.067396 14 H 5.067400 4.274208 6.104312 4.933195 4.887138 15 H 6.942204 5.855475 7.906652 7.049463 6.104309 16 H 6.228274 4.989070 7.049463 6.611867 4.933189 6 7 8 9 10 6 C 0.000000 7 H 1.099709 0.000000 8 H 1.097967 1.762684 0.000000 9 C 1.548083 2.160753 2.177858 0.000000 10 H 2.160753 3.059390 2.514597 1.099709 0.000000 11 H 2.177858 2.514596 3.082310 1.097967 1.762684 12 C 2.540591 2.758098 2.772318 1.504209 2.142847 13 C 3.599691 3.519185 3.982790 2.521576 3.226935 14 H 2.873946 3.174246 2.666276 2.209249 2.558547 15 H 4.485757 4.335588 4.699775 3.511954 4.140069 16 H 3.908029 3.738667 4.534380 2.789974 3.544104 11 12 13 14 15 11 H 0.000000 12 C 2.140919 0.000000 13 C 2.646799 1.333519 0.000000 14 H 3.095700 1.091868 2.093178 0.000000 15 H 3.730949 2.118948 1.086846 2.436602 0.000000 16 H 2.459283 2.118141 1.088507 3.076373 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999177 0.203169 -0.150321 2 6 0 1.879456 -0.441046 0.180566 3 1 0 3.922396 -0.326547 -0.370095 4 1 0 3.036874 1.289388 -0.209950 5 1 0 1.890328 -1.531934 0.225528 6 6 0 0.560298 0.212143 0.490100 7 1 0 0.243596 -0.053235 1.509234 8 1 0 0.673512 1.304073 0.470031 9 6 0 -0.560300 -0.212144 -0.490104 10 1 0 -0.243597 0.053233 -1.509238 11 1 0 -0.673513 -1.304074 -0.470035 12 6 0 -1.879457 0.441046 -0.180570 13 6 0 -2.999175 -0.203168 0.150328 14 1 0 -1.890330 1.531933 -0.225541 15 1 0 -3.922394 0.326548 0.370103 16 1 0 -3.036871 -1.289387 0.209967 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773067 1.3347688 1.3143448 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 211.4859543949 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:\Comp Phys\Optimising reactants and products\DW_APP2_HEXA_OPT_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003372 -0.000035 0.000082 Ang= 0.39 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) = -234.611710350 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 -0.000014836 -0.000013638 -0.000005854 2 6 0.000021991 0.000006685 -0.000027841 3 1 0.000009686 0.000007583 0.000010177 4 1 0.000002464 0.000005793 0.000005338 5 1 -0.000008691 -0.000001497 0.000017360 6 6 -0.000014967 0.000016119 0.000036549 7 1 -0.000008650 0.000003811 -0.000002140 8 1 0.000000734 -0.000003766 -0.000009030 9 6 0.000014947 -0.000016063 -0.000036556 10 1 0.000008668 -0.000003831 0.000002115 11 1 -0.000000742 0.000003766 0.000009041 12 6 -0.000021923 -0.000006714 0.000027864 13 6 0.000014790 0.000013617 0.000005838 14 1 0.000008681 0.000001497 -0.000017327 15 1 -0.000009690 -0.000007572 -0.000010201 16 1 -0.000002462 -0.000005789 -0.000005331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036556 RMS 0.000013621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015608 RMS 0.000006627 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 1 2 3 4 5 6 DE= -1.56D-06 DEPred=-7.92D-07 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.6530D-01 6.1316D-02 Trust test= 1.97D+00 RLast= 2.04D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01705 0.01763 Eigenvalues --- 0.03144 0.03198 0.03198 0.03336 0.04028 Eigenvalues --- 0.04033 0.04858 0.05392 0.09212 0.09337 Eigenvalues --- 0.12842 0.12935 0.14599 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16091 0.21609 0.21944 Eigenvalues --- 0.22000 0.22056 0.27237 0.30178 0.31463 Eigenvalues --- 0.35066 0.35331 0.35424 0.35425 0.36368 Eigenvalues --- 0.36423 0.36648 0.36709 0.36808 0.37874 Eigenvalues --- 0.62898 0.68092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.14518616D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90188 0.20113 -0.13815 0.03086 0.00428 Iteration 1 RMS(Cart)= 0.00008914 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R2 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R3 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R6 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R7 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R8 2.92545 0.00000 0.00003 0.00000 0.00003 2.92549 R9 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R10 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R11 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R12 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R14 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A2 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A3 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A4 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A5 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A6 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A7 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A8 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A9 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A10 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A11 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A12 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A13 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A14 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A15 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A16 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A17 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A18 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A19 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A20 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A21 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A22 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 D1 -0.00675 0.00000 -0.00001 0.00000 0.00000 -0.00675 D2 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13420 D3 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 D4 0.01254 0.00000 0.00000 0.00005 0.00004 0.01259 D5 -2.10764 0.00000 -0.00018 0.00006 -0.00012 -2.10775 D6 -0.06711 0.00001 -0.00006 0.00008 0.00002 -0.06709 D7 2.06976 0.00000 -0.00013 0.00004 -0.00009 2.06967 D8 1.04790 -0.00001 -0.00034 0.00001 -0.00033 1.04758 D9 3.08843 0.00000 -0.00022 0.00003 -0.00019 3.08824 D10 -1.05789 0.00000 -0.00029 -0.00001 -0.00030 -1.05818 D11 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D12 1.00351 0.00001 0.00006 0.00005 0.00012 1.00362 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.11813 0.00000 0.00011 -0.00002 0.00009 -1.11805 D16 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D17 1.11814 0.00000 -0.00011 0.00002 -0.00009 1.11805 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.00351 -0.00001 -0.00006 -0.00005 -0.00012 -1.00362 D20 -2.06975 0.00000 0.00013 -0.00004 0.00008 -2.06967 D21 1.05790 0.00000 0.00029 0.00001 0.00029 1.05819 D22 2.10765 0.00000 0.00018 -0.00007 0.00011 2.10776 D23 -1.04789 0.00001 0.00034 -0.00002 0.00032 -1.04757 D24 0.06712 -0.00001 0.00006 -0.00008 -0.00003 0.06709 D25 -3.08842 0.00000 0.00022 -0.00004 0.00018 -3.08824 D26 3.13398 0.00001 0.00017 0.00004 0.00021 3.13420 D27 -0.01254 0.00000 0.00000 -0.00005 -0.00004 -0.01259 D28 0.00675 0.00000 0.00001 -0.00001 0.00000 0.00675 D29 -3.13977 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000265 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.682312D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.098 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -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) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.869 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6515 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.4789 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.9809 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.2858 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.7286 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.7837 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.7347 -DE/DX = 0.0 ! ! A9 A(2,6,9) 112.675 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6559 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1906 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6109 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.1906 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6109 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.675 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6559 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7837 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7347 -DE/DX = 0.0 ! ! A19 A(9,12,13) 125.2858 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.7286 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9809 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.869 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6515 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.387 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.5641 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.8958 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.7187 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -120.7587 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -3.8451 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 118.5886 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 60.0404 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 176.954 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -60.6124 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -58.4387 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 57.4969 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) -180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.0644 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4388 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.0645 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4968 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -118.5879 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 60.6129 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 120.7593 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -60.0399 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 3.8457 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -176.9535 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.564 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -0.7188 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.387 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.8958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998334 0.225140 -0.135021 2 6 0 1.881195 -0.445419 0.148927 3 1 0 3.923596 -0.283931 -0.391870 4 1 0 3.031760 1.312985 -0.117044 5 1 0 1.896355 -1.536685 0.115993 6 6 0 0.559525 0.178855 0.504054 7 1 0 0.244004 -0.159754 1.501626 8 1 0 0.668449 1.269873 0.561909 9 6 0 -0.559530 -0.178857 -0.504071 10 1 0 -0.244009 0.159752 -1.501643 11 1 0 -0.668454 -1.269874 -0.561926 12 6 0 -1.881200 0.445418 -0.148944 13 6 0 -2.998336 -0.225140 0.135015 14 1 0 -1.896361 1.536684 -0.116019 15 1 0 -3.923597 0.283931 0.391866 16 1 0 -3.031760 -1.312986 0.117047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 H 1.086846 2.118948 0.000000 4 H 1.088507 2.118141 1.849606 0.000000 5 H 2.093177 1.091868 2.436601 3.076373 0.000000 6 C 2.521576 1.504209 3.511954 2.789974 2.209249 7 H 3.226932 2.142848 4.140066 3.544099 2.558550 8 H 2.646799 2.140919 3.730949 2.459283 3.095700 9 C 3.599696 2.540591 4.485761 3.908036 2.873943 10 H 3.519193 2.758099 4.335595 3.738680 3.174241 11 H 3.982795 2.772319 4.699780 4.534387 2.666272 12 C 4.884523 3.877878 5.855478 4.989075 4.274207 13 C 6.019611 4.884521 6.942205 6.228276 5.067396 14 H 5.067400 4.274208 6.104312 4.933195 4.887138 15 H 6.942204 5.855475 7.906652 7.049463 6.104309 16 H 6.228274 4.989070 7.049463 6.611867 4.933189 6 7 8 9 10 6 C 0.000000 7 H 1.099709 0.000000 8 H 1.097967 1.762684 0.000000 9 C 1.548083 2.160753 2.177858 0.000000 10 H 2.160753 3.059390 2.514597 1.099709 0.000000 11 H 2.177858 2.514596 3.082310 1.097967 1.762684 12 C 2.540591 2.758098 2.772318 1.504209 2.142847 13 C 3.599691 3.519185 3.982790 2.521576 3.226935 14 H 2.873946 3.174246 2.666276 2.209249 2.558547 15 H 4.485757 4.335588 4.699775 3.511954 4.140069 16 H 3.908029 3.738667 4.534380 2.789974 3.544104 11 12 13 14 15 11 H 0.000000 12 C 2.140919 0.000000 13 C 2.646799 1.333519 0.000000 14 H 3.095700 1.091868 2.093178 0.000000 15 H 3.730949 2.118948 1.086846 2.436602 0.000000 16 H 2.459283 2.118141 1.088507 3.076373 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999177 0.203169 -0.150321 2 6 0 1.879456 -0.441046 0.180566 3 1 0 3.922396 -0.326547 -0.370095 4 1 0 3.036874 1.289388 -0.209950 5 1 0 1.890328 -1.531934 0.225528 6 6 0 0.560298 0.212143 0.490100 7 1 0 0.243596 -0.053235 1.509234 8 1 0 0.673512 1.304073 0.470031 9 6 0 -0.560300 -0.212144 -0.490104 10 1 0 -0.243597 0.053233 -1.509238 11 1 0 -0.673513 -1.304074 -0.470035 12 6 0 -1.879457 0.441046 -0.180570 13 6 0 -2.999175 -0.203168 0.150328 14 1 0 -1.890330 1.531933 -0.225541 15 1 0 -3.922394 0.326548 0.370103 16 1 0 -3.036871 -1.289387 0.209967 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773067 1.3347688 1.3143448 ********************************************************************** 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 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007050 0.684987 0.365379 0.368717 -0.047489 -0.032343 2 C 0.684987 4.770391 -0.024702 -0.035268 0.367101 0.388361 3 H 0.365379 -0.024702 0.568439 -0.043773 -0.008201 0.004904 4 H 0.368717 -0.035268 -0.043773 0.574892 0.006120 -0.012413 5 H -0.047489 0.367101 -0.008201 0.006120 0.610144 -0.056899 6 C -0.032343 0.388361 0.004904 -0.012413 -0.056899 5.054532 7 H 0.000816 -0.032391 -0.000207 0.000154 -0.001951 0.363104 8 H -0.006775 -0.037947 0.000054 0.007093 0.005400 0.367802 9 C -0.001595 -0.041030 -0.000103 0.000191 -0.002107 0.351928 10 H 0.001651 0.000502 -0.000051 0.000066 -0.000168 -0.044004 11 H 0.000082 -0.002065 0.000005 0.000020 0.004042 -0.038447 12 C -0.000045 0.003959 0.000002 -0.000008 0.000030 -0.041030 13 C -0.000001 -0.000045 0.000000 0.000000 0.000000 -0.001595 14 H 0.000000 0.000030 0.000000 0.000000 0.000006 -0.002107 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000103 16 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C 0.000816 -0.006775 -0.001595 0.001651 0.000082 -0.000045 2 C -0.032391 -0.037947 -0.041030 0.000502 -0.002065 0.003959 3 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 4 H 0.000154 0.007093 0.000191 0.000066 0.000020 -0.000008 5 H -0.001951 0.005400 -0.002107 -0.000168 0.004042 0.000030 6 C 0.363104 0.367802 0.351928 -0.044004 -0.038447 -0.041030 7 H 0.596271 -0.035495 -0.044004 0.006301 -0.004591 0.000502 8 H -0.035495 0.597703 -0.038447 -0.004591 0.005350 -0.002065 9 C -0.044004 -0.038447 5.054532 0.363104 0.367802 0.388361 10 H 0.006301 -0.004591 0.363104 0.596271 -0.035495 -0.032391 11 H -0.004591 0.005350 0.367802 -0.035495 0.597702 -0.037947 12 C 0.000502 -0.002065 0.388361 -0.032391 -0.037947 4.770391 13 C 0.001651 0.000082 -0.032343 0.000816 -0.006775 0.684987 14 H -0.000168 0.004042 -0.056899 -0.001951 0.005400 0.367101 15 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024702 16 H 0.000066 0.000020 -0.012413 0.000154 0.007093 -0.035268 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 C -0.000045 0.000030 0.000002 -0.000008 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000006 0.000000 0.000000 6 C -0.001595 -0.002107 -0.000103 0.000191 7 H 0.001651 -0.000168 -0.000051 0.000066 8 H 0.000082 0.004042 0.000005 0.000020 9 C -0.032343 -0.056899 0.004904 -0.012413 10 H 0.000816 -0.001951 -0.000207 0.000154 11 H -0.006775 0.005400 0.000054 0.007093 12 C 0.684987 0.367101 -0.024702 -0.035268 13 C 5.007050 -0.047489 0.365379 0.368717 14 H -0.047489 0.610143 -0.008201 0.006120 15 H 0.365379 -0.008201 0.568439 -0.043773 16 H 0.368717 0.006120 -0.043773 0.574892 Mulliken charges: 1 1 C -0.340435 2 C -0.041879 3 H 0.138254 4 H 0.134209 5 H 0.123972 6 C -0.301883 7 H 0.149994 8 H 0.137768 9 C -0.301883 10 H 0.149993 11 H 0.137768 12 C -0.041879 13 C -0.340435 14 H 0.123972 15 H 0.138254 16 H 0.134209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 2 C 0.082093 6 C -0.014121 9 C -0.014121 12 C 0.082093 13 C -0.067972 Electronic spatial extent (au): = 926.2721 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= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= -1.1432 YZ= -0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= -1.1432 YZ= -0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5348 YYYY= -100.4546 ZZZZ= -83.7475 XXXY= -8.2918 XXXZ= -27.3126 YYYX= 1.1986 YYYZ= -0.9522 ZZZX= 0.3391 ZZZY= -0.9001 XXYY= -187.1080 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= -0.2014 YYXZ= -0.4446 ZZXY= -0.0973 N-N= 2.114859543949D+02 E-N=-9.649384891459D+02 KE= 2.322230967599D+02 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RB3LYP|6-31G(d)|C6H10|DAW11|02-Dec -2013|0||# opt b3lyp/6-31g(d) geom=connectivity||APP Hexadiene OPT||0, 1|C,2.9983340975,0.2251396188,-0.1350208439|C,1.8811954694,-0.44541871 27,0.148926667|H,3.9235960259,-0.2839308465,-0.3918703201|H,3.03175994 2,1.3129851635,-0.1170435016|H,1.8963546502,-1.5366847237,0.115993176| C,0.5595254409,0.1788549872,0.5040538674|H,0.2440038485,-0.1597543651, 1.5016258325|H,0.6684492254,1.2698726926,0.5619094299|C,-0.5595303007, -0.178856606,-0.5040713363|H,-0.2440089141,0.1597522849,-1.501643456|H ,-0.6684544051,-1.2698743102,-0.5619261416|C,-1.8811999053,0.445417992 ,-0.1489438806|C,-2.9983357563,-0.2251399915,0.1350152372|H,-1.8963605 779,1.5366842371,-0.1160193841|H,-3.923597199,0.283930734,0.3918659389 |H,-3.0317596813,-1.3129857545,0.1170468254||Version=EM64W-G09RevD.01| State=1-A|HF=-234.6117104|RMSD=8.065e-009|RMSF=1.362e-005|Dipole=-0.00 00002,0.0000001,0.|Quadrupole=-0.1052942,1.8402812,-1.734987,-0.063257 9,-0.8555934,-0.0755718|PG=C01 [X(C6H10)]||@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 11:06:23 2013.