Entering Link 1 = C:\G09W\l1.exe PID= 5452. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 24-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\smw110\Desktop\Module_3\Hexadiene_3i_631G.chk -------------------------------------- # 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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- hexadiene app optimisation -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.95624 0.21918 -0.14639 H -3.87299 -0.27411 -0.40788 H -2.97467 1.29365 -0.1535 C -1.87024 -0.45423 0.16882 H -1.89056 -1.53096 0.16455 C -0.54377 0.16917 0.5276 H -0.64918 1.2461 0.60377 H -0.20991 -0.19904 1.49273 C 0.54378 -0.1694 -0.52751 H 0.2098 0.19864 -1.49266 H 0.64935 -1.24632 -0.60357 C 1.87018 0.45425 -0.16886 H 1.89033 1.53099 -0.16472 C 2.95629 -0.21897 0.14634 H 2.97488 -1.29344 0.15356 H 3.87299 0.27448 0.40771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0747 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5526 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) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3105 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8659 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8235 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6726 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8147 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5048 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.964 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9754 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3515 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7098 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4065 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3468 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3452 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4084 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3506 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7084 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9764 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9648 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5053 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8137 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6731 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8236 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8658 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3104 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.1814 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.1124 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9897 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -1.0587 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 6.7865 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 125.237 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -114.651 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -174.2427 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -55.7921 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 64.3199 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.9191 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.2485 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.988 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.8426 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 179.9898 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.2263 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 179.9884 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.8207 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.9427 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -64.3183 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.6548 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 55.7917 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -125.2351 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 174.2418 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -6.7851 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0567 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.114 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.99 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.1806 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 -2.956243 0.219184 -0.146389 2 1 0 -3.872987 -0.274110 -0.407881 3 1 0 -2.974673 1.293655 -0.153498 4 6 0 -1.870245 -0.454225 0.168819 5 1 0 -1.890561 -1.530961 0.164549 6 6 0 -0.543774 0.169170 0.527603 7 1 0 -0.649182 1.246104 0.603767 8 1 0 -0.209905 -0.199039 1.492726 9 6 0 0.543784 -0.169399 -0.527511 10 1 0 0.209797 0.198636 -1.492659 11 1 0 0.649346 -1.246323 -0.603569 12 6 0 1.870176 0.454248 -0.168859 13 1 0 1.890334 1.530985 -0.164716 14 6 0 2.956295 -0.218975 0.146338 15 1 0 2.974880 -1.293441 0.153563 16 1 0 3.872990 0.274478 0.407711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073376 0.000000 3 H 1.074653 1.824709 0.000000 4 C 1.316141 2.091889 2.092543 0.000000 5 H 2.072526 2.416063 3.042188 1.076935 0.000000 6 C 2.505349 3.486443 2.763628 1.508931 2.199111 7 H 2.634355 3.705051 2.446144 2.138059 3.073438 8 H 3.225519 4.127482 3.547130 2.138826 2.522434 9 C 3.542095 4.419631 3.828832 2.528544 2.873818 10 H 3.440447 4.250807 3.623985 2.741042 3.185804 11 H 3.918800 4.629793 4.448322 2.751788 2.668736 12 C 4.832192 5.794097 4.917053 3.863949 4.265602 13 H 5.021002 6.044284 4.870806 4.265473 4.876381 14 C 5.935972 6.851955 6.128159 4.832322 5.021320 15 H 6.128312 6.946044 6.494962 4.917291 4.871247 16 H 6.851897 7.808092 6.945802 5.794206 6.044606 6 7 8 9 10 6 C 0.000000 7 H 1.084758 0.000000 8 H 1.085592 1.752613 0.000000 9 C 1.552634 2.169471 2.156451 0.000000 10 H 2.156431 2.496003 3.040858 1.085591 0.000000 11 H 2.169494 3.058762 2.495911 1.084754 1.752595 12 C 2.528534 2.751573 2.741238 1.508935 2.138842 13 H 2.873800 2.668495 3.186080 2.199119 2.522457 14 C 3.542103 3.918566 3.440637 2.505342 3.225517 15 H 3.828845 4.448122 3.624076 2.763613 3.547114 16 H 4.419645 4.629528 4.251060 3.486442 4.127485 11 12 13 14 15 11 H 0.000000 12 C 2.138070 0.000000 13 H 3.073448 1.076934 0.000000 14 C 2.634353 1.316143 2.072532 0.000000 15 H 2.446135 2.092544 3.042190 1.074651 0.000000 16 H 3.705051 2.091892 2.416073 1.073379 1.824709 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 -2.956243 0.219184 -0.146389 2 1 0 -3.872987 -0.274110 -0.407881 3 1 0 -2.974673 1.293655 -0.153498 4 6 0 -1.870245 -0.454225 0.168819 5 1 0 -1.890561 -1.530961 0.164549 6 6 0 -0.543774 0.169170 0.527603 7 1 0 -0.649182 1.246104 0.603767 8 1 0 -0.209905 -0.199039 1.492726 9 6 0 0.543784 -0.169399 -0.527511 10 1 0 0.209797 0.198636 -1.492659 11 1 0 0.649346 -1.246323 -0.603569 12 6 0 1.870176 0.454248 -0.168859 13 1 0 1.890334 1.530985 -0.164716 14 6 0 2.956295 -0.218975 0.146338 15 1 0 2.974880 -1.293441 0.153563 16 1 0 3.872990 0.274478 0.407711 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9052134 1.3639024 1.3466837 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0972912024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609549403 A.U. after 13 cycles Convg = 0.2461D-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 -10.18324 -10.18231 -10.18231 -10.17030 Alpha occ. eigenvalues -- -10.17030 -0.81017 -0.77125 -0.71181 -0.63158 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47883 -0.46003 -0.44104 Alpha occ. eigenvalues -- -0.40208 -0.40158 -0.38039 -0.35149 -0.34128 Alpha occ. eigenvalues -- -0.32614 -0.26175 -0.24780 Alpha virt. eigenvalues -- 0.02333 0.03336 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15612 0.16310 0.19170 0.19233 Alpha virt. eigenvalues -- 0.19681 0.20899 0.24104 0.29673 0.31577 Alpha virt. eigenvalues -- 0.37756 0.38180 0.48663 0.50987 0.53036 Alpha virt. eigenvalues -- 0.53216 0.54910 0.58120 0.60413 0.60610 Alpha virt. eigenvalues -- 0.65288 0.67159 0.68469 0.69645 0.70108 Alpha virt. eigenvalues -- 0.75213 0.76901 0.79557 0.84318 0.85744 Alpha virt. eigenvalues -- 0.87447 0.88791 0.90949 0.91331 0.94479 Alpha virt. eigenvalues -- 0.94559 0.96764 0.97902 1.00198 1.11373 Alpha virt. eigenvalues -- 1.18438 1.19742 1.31252 1.32504 1.34810 Alpha virt. eigenvalues -- 1.37437 1.47143 1.49151 1.60025 1.61915 Alpha virt. eigenvalues -- 1.68262 1.71861 1.75977 1.84568 1.91058 Alpha virt. eigenvalues -- 1.92670 1.95293 2.00599 2.00714 2.02945 Alpha virt. eigenvalues -- 2.10828 2.14555 2.21391 2.25221 2.26408 Alpha virt. eigenvalues -- 2.37027 2.38049 2.43404 2.47893 2.51594 Alpha virt. eigenvalues -- 2.61166 2.64073 2.79175 2.80635 2.87306 Alpha virt. eigenvalues -- 2.94873 4.11923 4.14381 4.19011 4.33369 Alpha virt. eigenvalues -- 4.40024 4.51782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993739 0.366702 0.370517 0.696106 -0.049097 -0.032574 2 H 0.366702 0.570544 -0.045748 -0.024938 -0.008989 0.005338 3 H 0.370517 -0.045748 0.575952 -0.035494 0.006652 -0.013608 4 C 0.696106 -0.024938 -0.035494 4.758350 0.368934 0.389207 5 H -0.049097 -0.008989 0.006652 0.368934 0.610599 -0.057381 6 C -0.032574 0.005338 -0.013608 0.389207 -0.057381 5.051621 7 H -0.007219 0.000047 0.007239 -0.037340 0.005550 0.369324 8 H 0.001490 -0.000224 0.000174 -0.031313 -0.002383 0.364688 9 C -0.002434 -0.000113 0.000234 -0.043185 -0.001885 0.355134 10 H 0.002031 -0.000066 0.000101 0.000362 -0.000184 -0.043142 11 H 0.000078 0.000005 0.000025 -0.002162 0.003952 -0.038309 12 C -0.000024 0.000002 -0.000013 0.004246 0.000007 -0.043184 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001887 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002432 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000234 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 7 8 9 10 11 12 1 C -0.007219 0.001490 -0.002434 0.002031 0.000078 -0.000024 2 H 0.000047 -0.000224 -0.000113 -0.000066 0.000005 0.000002 3 H 0.007239 0.000174 0.000234 0.000101 0.000025 -0.000013 4 C -0.037340 -0.031313 -0.043185 0.000362 -0.002162 0.004246 5 H 0.005550 -0.002383 -0.001885 -0.000184 0.003952 0.000007 6 C 0.369324 0.364688 0.355134 -0.043142 -0.038309 -0.043184 7 H 0.594883 -0.035786 -0.038318 -0.004716 0.005541 -0.002164 8 H -0.035786 0.592130 -0.043134 0.006385 -0.004719 0.000361 9 C -0.038318 -0.043134 5.051617 0.364691 0.369319 0.389214 10 H -0.004716 0.006385 0.364691 0.592131 -0.035789 -0.031311 11 H 0.005541 -0.004719 0.369319 -0.035789 0.594882 -0.037336 12 C -0.002164 0.000361 0.389214 -0.031311 -0.037336 4.758341 13 H 0.003954 -0.000184 -0.057381 -0.002383 0.005550 0.368935 14 C 0.000078 0.002030 -0.032574 0.001489 -0.007219 0.696101 15 H 0.000025 0.000101 -0.013608 0.000174 0.007238 -0.035494 16 H 0.000005 -0.000066 0.005338 -0.000224 0.000047 -0.024938 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001887 -0.002432 0.000234 -0.000113 7 H 0.003954 0.000078 0.000025 0.000005 8 H -0.000184 0.002030 0.000101 -0.000066 9 C -0.057381 -0.032574 -0.013608 0.005338 10 H -0.002383 0.001489 0.000174 -0.000224 11 H 0.005550 -0.007219 0.007238 0.000047 12 C 0.368935 0.696101 -0.035494 -0.024938 13 H 0.610594 -0.049097 0.006652 -0.008989 14 C -0.049097 4.993744 0.370518 0.366701 15 H 0.006652 0.370518 0.575950 -0.045747 16 H -0.008989 0.366701 -0.045747 0.570545 Mulliken atomic charges: 1 1 C -0.339313 2 H 0.137438 3 H 0.133968 4 C -0.042745 5 H 0.124218 6 C -0.302918 7 H 0.138897 8 H 0.150450 9 C -0.302915 10 H 0.150452 11 H 0.138898 12 C -0.042744 13 H 0.124221 14 C -0.339314 15 H 0.133970 16 H 0.137438 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067907 4 C 0.081474 6 C -0.013571 9 C -0.013566 12 C 0.081477 14 C -0.067907 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4331 YY= -35.6270 ZZ= -40.3333 XY= 0.1194 XZ= 1.2077 YZ= -0.2596 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3020 YY= 2.5041 ZZ= -2.2021 XY= 0.1194 XZ= 1.2077 YZ= -0.2596 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 0.0002 ZZZ= 0.0002 XYY= 0.0003 XXY= 0.0001 XXZ= -0.0009 XZZ= -0.0004 YZZ= -0.0004 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9006 YYYY= -98.7738 ZZZZ= -86.3438 XXXY= 6.2942 XXXZ= 27.8200 YYYX= -0.9400 YYYZ= -0.2252 ZZZX= -0.0983 ZZZY= -1.1452 XXYY= -182.6332 XXZZ= -209.6574 YYZZ= -33.1626 XXYZ= 1.1715 YYXZ= 0.2610 ZZXY= 0.1607 N-N= 2.130972912024D+02 E-N=-9.683951402753D+02 KE= 2.325013476323D+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 -0.010344354 0.004757671 -0.002956913 2 1 -0.008665944 -0.004418298 -0.002543515 3 1 -0.000132434 0.010013524 0.000043184 4 6 0.019023695 0.001547743 0.007203881 5 1 -0.000416958 -0.010242456 -0.000315962 6 6 -0.003672066 -0.008469058 -0.012462586 7 1 -0.000988549 0.008118357 0.001385660 8 1 0.002829941 -0.002120814 0.007732136 9 6 0.003668723 0.008474477 0.012462158 10 1 -0.002827683 0.002122791 -0.007732862 11 1 0.000989482 -0.008120614 -0.001382662 12 6 -0.019022323 -0.001559526 -0.007205657 13 1 0.000414808 0.010243046 0.000315316 14 6 0.010345654 -0.004751643 0.002957836 15 1 0.000133699 -0.010014352 -0.000042433 16 1 0.008664310 0.004419152 0.002542420 ------------------------------------------------------------------- Cartesian Forces: Max 0.019023695 RMS 0.007196063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022400925 RMS 0.005333130 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 0.00648 0.01715 0.01715 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09093 0.09093 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27428 0.31458 0.31458 Eigenvalues --- 0.35327 0.35327 0.35426 0.35426 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36806 0.36807 Eigenvalues --- 0.62902 0.62903 RFO step: Lambda=-4.26600043D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02361155 RMS(Int)= 0.00008746 Iteration 2 RMS(Cart)= 0.00008989 RMS(Int)= 0.00001718 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R2 2.03080 0.01001 0.00000 0.02701 0.02701 2.05781 R3 2.48715 0.02240 0.00000 0.03537 0.03537 2.52252 R4 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R5 2.85147 -0.00055 0.00000 -0.00172 -0.00172 2.84975 R6 2.04990 0.00825 0.00000 0.02302 0.02302 2.07291 R7 2.05147 0.00846 0.00000 0.02367 0.02367 2.07514 R8 2.93405 0.00017 0.00000 0.00060 0.00060 2.93465 R9 2.05147 0.00846 0.00000 0.02367 0.02367 2.07514 R10 2.04989 0.00825 0.00000 0.02302 0.02302 2.07291 R11 2.85147 -0.00055 0.00000 -0.00173 -0.00173 2.84975 R12 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R13 2.48715 0.02240 0.00000 0.03537 0.03537 2.52252 R14 2.03080 0.01001 0.00000 0.02701 0.02701 2.05781 R15 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 A1 2.03000 -0.00011 0.00000 -0.00066 -0.00066 2.02934 A2 2.12696 0.00035 0.00000 0.00215 0.00215 2.12911 A3 2.12622 -0.00024 0.00000 -0.00149 -0.00149 2.12473 A4 2.08868 -0.00107 0.00000 -0.00527 -0.00527 2.08342 A5 2.17843 0.00155 0.00000 0.00690 0.00690 2.18533 A6 2.01594 -0.00048 0.00000 -0.00169 -0.00169 2.01425 A7 1.91923 -0.00120 0.00000 -0.00426 -0.00433 1.91491 A8 1.91943 -0.00056 0.00000 -0.00069 -0.00070 1.91873 A9 1.94345 0.00304 0.00000 0.01632 0.01628 1.95973 A10 1.87989 -0.00006 0.00000 -0.00956 -0.00958 1.87031 A11 1.90950 -0.00025 0.00000 0.00233 0.00231 1.91181 A12 1.89101 -0.00107 0.00000 -0.00498 -0.00500 1.88601 A13 1.89098 -0.00107 0.00000 -0.00496 -0.00497 1.88601 A14 1.90954 -0.00025 0.00000 0.00231 0.00228 1.91182 A15 1.94343 0.00305 0.00000 0.01633 0.01629 1.95973 A16 1.87987 -0.00006 0.00000 -0.00954 -0.00955 1.87031 A17 1.91945 -0.00057 0.00000 -0.00071 -0.00071 1.91874 A18 1.91925 -0.00120 0.00000 -0.00428 -0.00435 1.91490 A19 2.01595 -0.00048 0.00000 -0.00170 -0.00170 2.01425 A20 2.17841 0.00155 0.00000 0.00692 0.00691 2.18532 A21 2.08869 -0.00107 0.00000 -0.00527 -0.00527 2.08342 A22 2.12622 -0.00025 0.00000 -0.00149 -0.00149 2.12473 A23 2.12696 0.00035 0.00000 0.00215 0.00215 2.12911 A24 2.03000 -0.00011 0.00000 -0.00066 -0.00066 2.02934 D1 0.00317 -0.00003 0.00000 -0.00009 -0.00009 0.00308 D2 3.12610 -0.00010 0.00000 -0.00342 -0.00342 3.12269 D3 -3.14141 -0.00005 0.00000 -0.00054 -0.00054 3.14123 D4 -0.01848 -0.00011 0.00000 -0.00387 -0.00386 -0.02234 D5 0.11845 0.00060 0.00000 -0.00064 -0.00065 0.11779 D6 2.18580 -0.00055 0.00000 -0.01539 -0.01539 2.17041 D7 -2.00104 -0.00029 0.00000 -0.01154 -0.01152 -2.01256 D8 -3.04111 0.00053 0.00000 -0.00389 -0.00390 -3.04501 D9 -0.97376 -0.00062 0.00000 -0.01863 -0.01864 -0.99239 D10 1.12259 -0.00037 0.00000 -0.01478 -0.01477 1.10782 D11 1.02833 -0.00049 0.00000 -0.00594 -0.00591 1.02242 D12 -1.01663 0.00032 0.00000 0.00700 0.00704 -1.00959 D13 3.14138 0.00000 0.00000 0.00010 0.00010 3.14148 D14 -1.09681 -0.00082 0.00000 -0.01287 -0.01288 -1.10969 D15 3.14141 0.00000 0.00000 0.00007 0.00007 3.14148 D16 1.01624 -0.00032 0.00000 -0.00683 -0.00687 1.00937 D17 3.14139 0.00000 0.00000 0.00009 0.00009 3.14148 D18 1.09643 0.00082 0.00000 0.01303 0.01304 1.10947 D19 -1.02874 0.00050 0.00000 0.00613 0.00611 -1.02264 D20 -1.12257 0.00036 0.00000 0.01477 0.01476 -1.10781 D21 2.00110 0.00029 0.00000 0.01149 0.01147 2.01258 D22 0.97375 0.00062 0.00000 0.01865 0.01866 0.99241 D23 -2.18576 0.00055 0.00000 0.01537 0.01537 -2.17039 D24 3.04109 -0.00053 0.00000 0.00391 0.00393 3.04502 D25 -0.11842 -0.00060 0.00000 0.00063 0.00064 -0.11778 D26 0.01844 0.00011 0.00000 0.00389 0.00389 0.02233 D27 -3.12613 0.00010 0.00000 0.00345 0.00344 -3.12269 D28 3.14142 0.00005 0.00000 0.00052 0.00053 -3.14124 D29 -0.00315 0.00003 0.00000 0.00008 0.00008 -0.00308 Item Value Threshold Converged? Maximum Force 0.022401 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.078181 0.001800 NO RMS Displacement 0.023577 0.001200 NO Predicted change in Energy=-2.160001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986643 0.224222 -0.145347 2 1 0 -3.914359 -0.278829 -0.408586 3 1 0 -3.011104 1.312889 -0.147967 4 6 0 -1.879433 -0.452509 0.167650 5 1 0 -1.898373 -1.543982 0.158239 6 6 0 -0.551242 0.168561 0.520222 7 1 0 -0.660947 1.257174 0.598697 8 1 0 -0.216507 -0.194888 1.500896 9 6 0 0.551249 -0.168681 -0.520182 10 1 0 0.216461 0.194667 -1.500876 11 1 0 0.661043 -1.257291 -0.598581 12 6 0 1.879398 0.452518 -0.167683 13 1 0 1.898250 1.543992 -0.158341 14 6 0 2.986670 -0.224110 0.145325 15 1 0 3.011213 -1.312774 0.148019 16 1 0 3.914354 0.279030 0.408510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087664 0.000000 3 H 1.088945 1.848610 0.000000 4 C 1.334859 2.122060 2.120596 0.000000 5 H 2.098343 2.446651 3.081176 1.091678 0.000000 6 C 2.525324 3.517584 2.794081 1.508021 2.208755 7 H 2.651312 3.736123 2.466547 2.143251 3.093817 8 H 3.249527 4.162605 3.577977 2.146913 2.539972 9 C 3.579323 4.468360 3.876075 2.542023 2.890044 10 H 3.478249 4.298950 3.673958 2.756009 3.201264 11 H 3.963069 4.682712 4.504836 2.772868 2.684321 12 C 4.871445 5.844701 4.965646 3.880764 4.285300 13 H 5.060054 6.096862 4.914802 4.285228 4.904096 14 C 5.997163 6.923439 6.198522 4.871511 5.060225 15 H 6.198605 7.024414 6.576475 4.965768 4.915038 16 H 6.923404 7.890982 7.024280 5.844752 6.097032 6 7 8 9 10 6 C 0.000000 7 H 1.096938 0.000000 8 H 1.098118 1.766344 0.000000 9 C 1.552951 2.180452 2.162150 0.000000 10 H 2.162148 2.511369 3.057752 1.098119 0.000000 11 H 2.180460 3.082801 2.511293 1.096937 1.766344 12 C 2.542018 2.772754 2.756103 1.508020 2.146916 13 H 2.890029 2.684187 3.201401 2.208753 2.539979 14 C 3.579323 3.962935 3.478328 2.525321 3.249524 15 H 3.876076 4.504720 3.673979 2.794077 3.577970 16 H 4.468358 4.682554 4.299059 3.517583 4.162605 11 12 13 14 15 11 H 0.000000 12 C 2.143247 0.000000 13 H 3.093812 1.091677 0.000000 14 C 2.651301 1.334859 2.098345 0.000000 15 H 2.466533 2.120596 3.081177 1.088944 0.000000 16 H 3.736113 2.122061 2.446655 1.087664 1.848610 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 -2.987102 0.217777 -0.145726 2 1 0 -3.913874 -0.288155 -0.406761 3 1 0 -3.013698 1.306375 -0.152755 4 6 0 -1.878514 -0.455509 0.169816 5 1 0 -1.895316 -1.547046 0.164832 6 6 0 -0.551484 0.169587 0.519633 7 1 0 -0.663310 1.258293 0.593715 8 1 0 -0.215872 -0.189226 1.501713 9 6 0 0.551490 -0.169707 -0.519590 10 1 0 0.215826 0.189006 -1.501689 11 1 0 0.663406 -1.258408 -0.593595 12 6 0 1.878479 0.455517 -0.169845 13 1 0 1.895192 1.547055 -0.164931 14 6 0 2.987127 -0.217664 0.145708 15 1 0 3.013805 -1.306258 0.152809 16 1 0 3.913867 0.288355 0.406688 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8628647 1.3408494 1.3227419 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4191097137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612741 A.U. after 11 cycles Convg = 0.1781D-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 0.000547880 -0.000957408 0.000244505 2 1 0.000529017 -0.000031603 0.000319892 3 1 0.000348302 -0.000288544 0.000044449 4 6 0.000952801 0.001777827 0.000346593 5 1 -0.000666843 0.000006180 -0.000374227 6 6 -0.001054641 -0.001709996 -0.002947690 7 1 0.000190646 0.000439561 0.000368324 8 1 -0.000034910 0.000276582 0.000763529 9 6 0.001054241 0.001710208 0.002947189 10 1 0.000035787 -0.000275690 -0.000763098 11 1 -0.000191866 -0.000439977 -0.000368491 12 6 -0.000952273 -0.001779577 -0.000346448 13 1 0.000667139 -0.000005544 0.000374109 14 6 -0.000547872 0.000958213 -0.000243921 15 1 -0.000348279 0.000288271 -0.000044701 16 1 -0.000529129 0.000031496 -0.000320015 ------------------------------------------------------------------- Cartesian Forces: Max 0.002947690 RMS 0.000921787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001971209 RMS 0.000580277 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= 9.55D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3677D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00645 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05417 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21840 0.21956 Eigenvalues --- 0.22001 0.22006 0.27340 0.30852 0.31458 Eigenvalues --- 0.34860 0.35327 0.35392 0.35426 0.36367 Eigenvalues --- 0.36372 0.36648 0.36699 0.36806 0.37726 Eigenvalues --- 0.62903 0.67091 RFO step: Lambda=-9.77166704D-05 EMin= 2.30000005D-03 Quartic linear search produced a step of -0.01855. Iteration 1 RMS(Cart)= 0.00879143 RMS(Int)= 0.00003354 Iteration 2 RMS(Cart)= 0.00004588 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R2 2.05781 -0.00030 -0.00050 0.00025 -0.00025 2.05755 R3 2.52252 -0.00197 -0.00066 -0.00170 -0.00236 2.52016 R4 2.06297 0.00001 -0.00052 0.00110 0.00058 2.06355 R5 2.84975 -0.00185 0.00003 -0.00582 -0.00579 2.84395 R6 2.07291 0.00044 -0.00043 0.00211 0.00168 2.07460 R7 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R8 2.93465 -0.00152 -0.00001 -0.00542 -0.00543 2.92922 R9 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R10 2.07291 0.00044 -0.00043 0.00211 0.00169 2.07460 R11 2.84975 -0.00185 0.00003 -0.00582 -0.00579 2.84395 R12 2.06297 0.00001 -0.00052 0.00110 0.00058 2.06355 R13 2.52252 -0.00197 -0.00066 -0.00170 -0.00236 2.52016 R14 2.05781 -0.00030 -0.00050 0.00025 -0.00025 2.05755 R15 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 A1 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A2 2.12911 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A3 2.12473 -0.00026 0.00003 -0.00165 -0.00162 2.12311 A4 2.08342 -0.00076 0.00010 -0.00485 -0.00476 2.07866 A5 2.18533 -0.00001 -0.00013 0.00024 0.00011 2.18543 A6 2.01425 0.00077 0.00003 0.00467 0.00470 2.01895 A7 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A8 1.91873 -0.00020 0.00001 -0.00104 -0.00103 1.91770 A9 1.95973 0.00035 -0.00030 0.00334 0.00303 1.96276 A10 1.87031 -0.00024 0.00018 -0.00536 -0.00519 1.86513 A11 1.91181 -0.00009 -0.00004 0.00030 0.00025 1.91207 A12 1.88601 0.00012 0.00009 0.00112 0.00122 1.88723 A13 1.88601 0.00012 0.00009 0.00113 0.00122 1.88723 A14 1.91182 -0.00009 -0.00004 0.00029 0.00025 1.91207 A15 1.95973 0.00035 -0.00030 0.00334 0.00303 1.96276 A16 1.87031 -0.00024 0.00018 -0.00536 -0.00518 1.86513 A17 1.91874 -0.00020 0.00001 -0.00104 -0.00103 1.91770 A18 1.91490 0.00003 0.00008 0.00122 0.00130 1.91620 A19 2.01425 0.00077 0.00003 0.00467 0.00470 2.01895 A20 2.18532 -0.00001 -0.00013 0.00024 0.00011 2.18543 A21 2.08342 -0.00076 0.00010 -0.00485 -0.00476 2.07866 A22 2.12473 -0.00026 0.00003 -0.00165 -0.00162 2.12311 A23 2.12911 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A24 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 D1 0.00308 0.00010 0.00000 0.00249 0.00249 0.00557 D2 3.12269 0.00017 0.00006 0.00584 0.00590 3.12858 D3 3.14123 0.00001 0.00001 -0.00035 -0.00034 3.14090 D4 -0.02234 0.00008 0.00007 0.00300 0.00307 -0.01928 D5 0.11779 0.00005 0.00001 -0.01397 -0.01396 0.10383 D6 2.17041 -0.00034 0.00029 -0.02040 -0.02012 2.15029 D7 -2.01256 -0.00010 0.00021 -0.01749 -0.01728 -2.02984 D8 -3.04501 0.00010 0.00007 -0.01085 -0.01077 -3.05578 D9 -0.99239 -0.00029 0.00035 -0.01727 -0.01692 -1.00932 D10 1.10782 -0.00005 0.00027 -0.01436 -0.01409 1.09374 D11 1.02242 -0.00005 0.00011 -0.00145 -0.00134 1.02108 D12 -1.00959 0.00022 -0.00013 0.00415 0.00402 -1.00558 D13 3.14148 0.00000 0.00000 0.00012 0.00012 -3.14158 D14 -1.10969 -0.00027 0.00024 -0.00547 -0.00524 -1.11493 D15 3.14148 0.00000 0.00000 0.00012 0.00012 -3.14159 D16 1.00937 -0.00022 0.00013 -0.00390 -0.00378 1.00559 D17 3.14148 0.00000 0.00000 0.00012 0.00012 -3.14158 D18 1.10947 0.00027 -0.00024 0.00572 0.00548 1.11495 D19 -1.02264 0.00005 -0.00011 0.00169 0.00158 -1.02106 D20 -1.10781 0.00005 -0.00027 0.01435 0.01408 -1.09373 D21 2.01258 0.00010 -0.00021 0.01748 0.01727 2.02985 D22 0.99241 0.00029 -0.00035 0.01727 0.01692 1.00932 D23 -2.17039 0.00034 -0.00029 0.02039 0.02011 -2.15028 D24 3.04502 -0.00010 -0.00007 0.01084 0.01076 3.05578 D25 -0.11778 -0.00005 -0.00001 0.01397 0.01396 -0.10382 D26 0.02233 -0.00008 -0.00007 -0.00299 -0.00306 0.01928 D27 -3.12269 -0.00017 -0.00006 -0.00584 -0.00590 -3.12859 D28 -3.14124 -0.00001 -0.00001 0.00036 0.00034 -3.14090 D29 -0.00308 -0.00010 0.00000 -0.00249 -0.00250 -0.00557 Item Value Threshold Converged? Maximum Force 0.001971 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.025447 0.001800 NO RMS Displacement 0.008792 0.001200 NO Predicted change in Energy=-5.046587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987704 0.224046 -0.142682 2 1 0 -3.914927 -0.281085 -0.401838 3 1 0 -3.013611 1.312541 -0.138681 4 6 0 -1.878208 -0.450557 0.161368 5 1 0 -1.899138 -1.542218 0.144895 6 6 0 -0.553873 0.171025 0.514445 7 1 0 -0.662756 1.260934 0.588434 8 1 0 -0.225510 -0.184375 1.501437 9 6 0 0.553877 -0.171018 -0.514452 10 1 0 0.225520 0.184391 -1.501443 11 1 0 0.662757 -1.260926 -0.588447 12 6 0 1.878214 0.450555 -0.161362 13 1 0 1.899147 1.542216 -0.144876 14 6 0 2.987706 -0.224057 0.142682 15 1 0 3.013608 -1.312551 0.138667 16 1 0 3.914931 0.281067 0.401845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087226 0.000000 3 H 1.088810 1.849666 0.000000 4 C 1.333611 2.119939 2.118415 0.000000 5 H 2.094604 2.439831 3.077680 1.091986 0.000000 6 C 2.521539 3.512927 2.789254 1.504955 2.209414 7 H 2.648595 3.732971 2.461276 2.142174 3.095647 8 H 3.240317 4.152542 3.564302 2.144306 2.546562 9 C 3.582888 4.471577 3.881897 2.539668 2.886557 10 H 3.488927 4.309187 3.690774 2.755680 3.194649 11 H 3.966070 4.685093 4.510067 2.770456 2.679594 12 C 4.871223 5.844108 4.967241 3.876450 4.281743 13 H 5.061511 6.098680 4.918128 4.281745 4.901496 14 C 5.998980 6.924312 6.201299 4.871219 5.061502 15 H 6.201293 7.025714 6.579924 4.967234 4.918116 16 H 6.924314 7.891044 7.025724 5.844105 6.098671 6 7 8 9 10 6 C 0.000000 7 H 1.097830 0.000000 8 H 1.099220 1.764561 0.000000 9 C 1.550076 2.178770 2.161349 0.000000 10 H 2.161351 2.513078 3.058873 1.099220 0.000000 11 H 2.178771 3.082500 2.513085 1.097829 1.764562 12 C 2.539665 2.770457 2.755665 1.504956 2.144308 13 H 2.886551 2.679591 3.194625 2.209413 2.546564 14 C 3.582887 3.966076 3.488918 2.521539 3.240316 15 H 3.881898 4.510074 3.690773 2.789254 3.564300 16 H 4.471577 4.685100 4.309175 3.512927 4.152542 11 12 13 14 15 11 H 0.000000 12 C 2.142172 0.000000 13 H 3.095645 1.091986 0.000000 14 C 2.648592 1.333611 2.094605 0.000000 15 H 2.461272 2.118415 3.077680 1.088810 0.000000 16 H 3.732969 2.119940 2.439833 1.087226 1.849666 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 -2.988245 0.213365 -0.147693 2 1 0 -3.914329 -0.300393 -0.393619 3 1 0 -3.016690 1.301541 -0.171557 4 6 0 -1.877127 -0.450647 0.173279 5 1 0 -1.895513 -1.542418 0.184767 6 6 0 -0.554187 0.182853 0.510023 7 1 0 -0.665599 1.274042 0.556106 8 1 0 -0.224830 -0.146393 1.505717 9 6 0 0.554187 -0.182844 -0.510030 10 1 0 0.224836 0.146411 -1.505723 11 1 0 0.665596 -1.274033 -0.556119 12 6 0 1.877129 0.450647 -0.173272 13 1 0 1.895518 1.542418 -0.184747 14 6 0 2.988243 -0.213373 0.147694 15 1 0 3.016683 -1.301551 0.171545 16 1 0 3.914330 0.300377 0.393627 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0028126 1.3411293 1.3222705 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5719170187 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 3163 IAlg= 4 N= 110 NDim= 110 NE2= 134018 trying DSYEV. SCF Done: E(RB3LYP) = -234.611681323 A.U. after 10 cycles Convg = 0.5101D-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 -0.000277424 -0.000056819 0.000120868 2 1 0.000230540 0.000049259 0.000101960 3 1 0.000071384 -0.000188872 -0.000046892 4 6 0.000288293 0.000293114 0.000190791 5 1 -0.000115483 0.000134839 -0.000179709 6 6 -0.000119799 -0.000545005 -0.000952548 7 1 0.000016589 -0.000017374 0.000093380 8 1 -0.000044090 0.000187364 0.000189959 9 6 0.000120013 0.000544964 0.000952909 10 1 0.000044106 -0.000187482 -0.000189833 11 1 -0.000016867 0.000017284 -0.000093443 12 6 -0.000288355 -0.000293044 -0.000191229 13 1 0.000115649 -0.000134697 0.000179707 14 6 0.000277412 0.000056884 -0.000120922 15 1 -0.000071359 0.000188818 0.000046856 16 1 -0.000230609 -0.000049234 -0.000101854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952909 RMS 0.000271920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000401004 RMS 0.000140524 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.86D-05 DEPred=-5.05D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 5.92D-02 DXNew= 5.6637D-01 1.7765D-01 Trust test= 1.36D+00 RLast= 5.92D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00470 0.00648 0.01704 0.01706 Eigenvalues --- 0.03150 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04060 0.04988 0.05405 0.09176 0.09291 Eigenvalues --- 0.12813 0.12884 0.15548 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21300 0.21948 Eigenvalues --- 0.22000 0.22036 0.27198 0.31458 0.31887 Eigenvalues --- 0.35065 0.35327 0.35426 0.35486 0.36367 Eigenvalues --- 0.36430 0.36648 0.36712 0.36806 0.37322 Eigenvalues --- 0.62903 0.68196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.68438703D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50675 -0.50675 Iteration 1 RMS(Cart)= 0.01156400 RMS(Int)= 0.00004747 Iteration 2 RMS(Cart)= 0.00006688 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R2 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 R3 2.52016 -0.00016 -0.00120 0.00085 -0.00034 2.51982 R4 2.06355 -0.00013 0.00030 -0.00042 -0.00013 2.06343 R5 2.84395 -0.00031 -0.00294 0.00053 -0.00241 2.84154 R6 2.07460 -0.00001 0.00085 -0.00039 0.00047 2.07506 R7 2.07723 0.00010 0.00106 -0.00004 0.00101 2.07824 R8 2.92922 -0.00040 -0.00275 -0.00031 -0.00306 2.92616 R9 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R10 2.07460 -0.00001 0.00085 -0.00039 0.00047 2.07507 R11 2.84395 -0.00031 -0.00293 0.00053 -0.00241 2.84155 R12 2.06355 -0.00013 0.00030 -0.00042 -0.00012 2.06343 R13 2.52016 -0.00016 -0.00120 0.00085 -0.00034 2.51982 R14 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 R15 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 A1 2.03203 0.00008 0.00136 -0.00015 0.00122 2.03325 A2 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A3 2.12311 -0.00002 -0.00082 0.00035 -0.00047 2.12264 A4 2.07866 -0.00024 -0.00241 -0.00048 -0.00289 2.07577 A5 2.18543 0.00015 0.00005 0.00106 0.00111 2.18654 A6 2.01895 0.00009 0.00238 -0.00058 0.00180 2.02076 A7 1.91620 -0.00012 0.00066 -0.00113 -0.00048 1.91572 A8 1.91770 -0.00010 -0.00052 -0.00009 -0.00062 1.91708 A9 1.96276 0.00033 0.00154 0.00218 0.00371 1.96648 A10 1.86513 -0.00006 -0.00263 -0.00139 -0.00402 1.86111 A11 1.91207 -0.00003 0.00013 0.00043 0.00056 1.91262 A12 1.88723 -0.00004 0.00062 -0.00017 0.00044 1.88767 A13 1.88723 -0.00004 0.00062 -0.00018 0.00044 1.88767 A14 1.91207 -0.00003 0.00012 0.00044 0.00056 1.91262 A15 1.96276 0.00033 0.00154 0.00219 0.00372 1.96648 A16 1.86513 -0.00006 -0.00263 -0.00139 -0.00402 1.86111 A17 1.91770 -0.00010 -0.00052 -0.00009 -0.00062 1.91708 A18 1.91620 -0.00012 0.00066 -0.00112 -0.00047 1.91573 A19 2.01895 0.00009 0.00238 -0.00058 0.00181 2.02076 A20 2.18543 0.00015 0.00006 0.00105 0.00111 2.18654 A21 2.07866 -0.00024 -0.00241 -0.00048 -0.00289 2.07577 A22 2.12311 -0.00002 -0.00082 0.00035 -0.00047 2.12264 A23 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A24 2.03203 0.00008 0.00136 -0.00015 0.00122 2.03325 D1 0.00557 0.00002 0.00126 -0.00034 0.00093 0.00650 D2 3.12858 0.00004 0.00299 -0.00012 0.00286 3.13145 D3 3.14090 0.00005 -0.00017 0.00201 0.00184 -3.14045 D4 -0.01928 0.00006 0.00155 0.00223 0.00378 -0.01550 D5 0.10383 0.00002 -0.00708 -0.01169 -0.01877 0.08506 D6 2.15029 -0.00019 -0.01020 -0.01410 -0.02430 2.12599 D7 -2.02984 -0.00009 -0.00876 -0.01294 -0.02170 -2.05155 D8 -3.05578 0.00003 -0.00546 -0.01148 -0.01693 -3.07271 D9 -1.00932 -0.00017 -0.00858 -0.01389 -0.02246 -1.03178 D10 1.09374 -0.00007 -0.00714 -0.01273 -0.01986 1.07387 D11 1.02108 -0.00006 -0.00068 -0.00122 -0.00190 1.01917 D12 -1.00558 0.00005 0.00204 0.00030 0.00233 -1.00325 D13 -3.14158 0.00000 0.00006 -0.00007 -0.00001 -3.14159 D14 -1.11493 -0.00011 -0.00265 -0.00158 -0.00424 -1.11917 D15 -3.14159 0.00000 0.00006 -0.00006 0.00000 -3.14159 D16 1.00559 -0.00005 -0.00191 -0.00043 -0.00234 1.00325 D17 -3.14158 0.00000 0.00006 -0.00007 -0.00001 -3.14159 D18 1.11495 0.00011 0.00278 0.00145 0.00423 1.11918 D19 -1.02106 0.00006 0.00080 0.00109 0.00189 -1.01917 D20 -1.09373 0.00007 0.00713 0.01273 0.01987 -1.07387 D21 2.02985 0.00009 0.00875 0.01295 0.02170 2.05155 D22 1.00932 0.00017 0.00857 0.01389 0.02246 1.03178 D23 -2.15028 0.00019 0.01019 0.01410 0.02430 -2.12598 D24 3.05578 -0.00003 0.00545 0.01148 0.01693 3.07272 D25 -0.10382 -0.00002 0.00707 0.01169 0.01877 -0.08505 D26 0.01928 -0.00006 -0.00155 -0.00223 -0.00377 0.01550 D27 -3.12859 -0.00004 -0.00299 0.00013 -0.00286 -3.13144 D28 -3.14090 -0.00005 0.00017 -0.00201 -0.00184 3.14045 D29 -0.00557 -0.00002 -0.00126 0.00035 -0.00092 -0.00649 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031678 0.001800 NO RMS Displacement 0.011556 0.001200 NO Predicted change in Energy=-1.672060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993557 0.224627 -0.138246 2 1 0 -3.919426 -0.282822 -0.395888 3 1 0 -3.023119 1.312696 -0.126513 4 6 0 -1.879811 -0.447627 0.154465 5 1 0 -1.899220 -1.539057 0.128132 6 6 0 -0.557404 0.174615 0.508171 7 1 0 -0.666233 1.265250 0.574842 8 1 0 -0.236041 -0.171000 1.501520 9 6 0 0.557407 -0.174614 -0.508170 10 1 0 0.236046 0.171004 -1.501518 11 1 0 0.666232 -1.265250 -0.574843 12 6 0 1.879816 0.447625 -0.154464 13 1 0 1.899226 1.539055 -0.128124 14 6 0 2.993562 -0.224630 0.138242 15 1 0 3.023124 -1.312700 0.126502 16 1 0 3.919431 0.282817 0.395887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086792 0.000000 3 H 1.088534 1.849759 0.000000 4 C 1.333430 2.118981 2.117745 0.000000 5 H 2.092632 2.435971 3.075791 1.091920 0.000000 6 C 2.520953 3.511377 2.788872 1.503681 2.209428 7 H 2.647231 3.731234 2.459484 2.140896 3.095794 8 H 3.232530 4.144874 3.552414 2.143142 2.554200 9 C 3.592434 4.479548 3.895885 2.540404 2.881250 10 H 3.505956 4.323925 3.717023 2.757143 3.184247 11 H 3.975475 4.693128 4.523065 2.771774 2.674077 12 C 4.878500 5.850047 4.978745 3.877075 4.278771 13 H 5.066276 6.103085 4.927548 4.278771 4.895777 14 C 6.010314 6.933837 6.215620 4.878500 5.066274 15 H 6.215619 7.037936 6.596498 4.978746 4.927546 16 H 6.933837 7.899022 7.037937 5.850046 6.103083 6 7 8 9 10 6 C 0.000000 7 H 1.098077 0.000000 8 H 1.099756 1.762558 0.000000 9 C 1.548455 2.177939 2.160654 0.000000 10 H 2.160654 2.514508 3.059096 1.099756 0.000000 11 H 2.177938 3.082315 2.514510 1.098077 1.762558 12 C 2.540405 2.771780 2.757142 1.503681 2.143141 13 H 2.881249 2.674081 3.184241 2.209429 2.554201 14 C 3.592437 3.975483 3.505958 2.520953 3.232528 15 H 3.895890 4.523073 3.717030 2.788873 3.552412 16 H 4.479550 4.693135 4.323925 3.511377 4.144873 11 12 13 14 15 11 H 0.000000 12 C 2.140898 0.000000 13 H 3.095797 1.091920 0.000000 14 C 2.647234 1.333430 2.092632 0.000000 15 H 2.459487 2.117745 3.075791 1.088535 0.000000 16 H 3.731237 2.118981 2.435970 1.086792 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 -2.994246 0.207749 -0.149325 2 1 0 -3.918493 -0.315227 -0.380369 3 1 0 -3.027246 1.294878 -0.193690 4 6 0 -1.878399 -0.445003 0.177532 5 1 0 -1.894358 -1.536395 0.207494 6 6 0 -0.557984 0.198817 0.498554 7 1 0 -0.670262 1.291090 0.508930 8 1 0 -0.235588 -0.094119 1.508363 9 6 0 0.557983 -0.198815 -0.498553 10 1 0 0.235589 0.094124 -1.508361 11 1 0 0.670256 -1.291088 -0.508930 12 6 0 1.878399 0.445003 -0.177530 13 1 0 1.894360 1.536395 -0.207486 14 6 0 2.994247 -0.207751 0.149322 15 1 0 3.027247 -1.294881 0.193680 16 1 0 3.918493 0.315223 0.380370 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1687588 1.3376241 1.3179298 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5520904792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703530 A.U. after 10 cycles Convg = 0.3982D-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 -0.000036868 0.000157691 0.000070864 2 1 -0.000039610 -0.000000491 0.000022601 3 1 -0.000049854 -0.000000131 -0.000031194 4 6 -0.000197559 -0.000254690 -0.000143933 5 1 0.000116161 0.000030343 -0.000013060 6 6 0.000342745 0.000225880 0.000258105 7 1 -0.000024288 -0.000067077 -0.000082343 8 1 -0.000067349 0.000007177 -0.000050992 9 6 -0.000342577 -0.000225679 -0.000258183 10 1 0.000067151 -0.000007206 0.000050844 11 1 0.000024559 0.000067204 0.000082356 12 6 0.000197310 0.000254719 0.000144201 13 1 -0.000116282 -0.000030522 0.000013010 14 6 0.000036917 -0.000157938 -0.000070840 15 1 0.000049851 0.000000210 0.000031261 16 1 0.000039694 0.000000510 -0.000022696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342745 RMS 0.000133873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000239060 RMS 0.000066214 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.22D-05 DEPred=-1.67D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 7.37D-02 DXNew= 5.6637D-01 2.2095D-01 Trust test= 1.33D+00 RLast= 7.37D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00317 0.00648 0.01694 0.01703 Eigenvalues --- 0.03132 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04032 0.05394 0.05426 0.09190 0.09334 Eigenvalues --- 0.12841 0.12914 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16908 0.21809 0.21943 Eigenvalues --- 0.22000 0.22046 0.27220 0.31458 0.33739 Eigenvalues --- 0.35301 0.35327 0.35426 0.35879 0.36367 Eigenvalues --- 0.36539 0.36648 0.36762 0.36806 0.37489 Eigenvalues --- 0.62903 0.69697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.48907278D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37283 -0.49925 0.12642 Iteration 1 RMS(Cart)= 0.00633882 RMS(Int)= 0.00001343 Iteration 2 RMS(Cart)= 0.00001979 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R2 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R3 2.51982 0.00017 0.00017 -0.00003 0.00014 2.51996 R4 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R5 2.84154 0.00024 -0.00017 0.00038 0.00021 2.84176 R6 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R7 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R8 2.92616 0.00000 -0.00045 -0.00039 -0.00084 2.92532 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 2.84155 0.00024 -0.00017 0.00038 0.00021 2.84176 R12 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R13 2.51982 0.00017 0.00017 -0.00003 0.00014 2.51996 R14 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R15 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 A1 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 A2 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A3 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A4 2.07577 0.00011 -0.00048 0.00067 0.00019 2.07597 A5 2.18654 0.00000 0.00040 -0.00029 0.00011 2.18666 A6 2.02076 -0.00011 0.00008 -0.00035 -0.00028 2.02048 A7 1.91572 -0.00001 -0.00034 0.00008 -0.00026 1.91546 A8 1.91708 -0.00001 -0.00010 -0.00045 -0.00055 1.91653 A9 1.96648 -0.00004 0.00100 -0.00077 0.00023 1.96671 A10 1.86111 0.00002 -0.00084 0.00067 -0.00017 1.86094 A11 1.91262 0.00002 0.00018 0.00014 0.00032 1.91294 A12 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A13 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A14 1.91262 0.00002 0.00018 0.00014 0.00032 1.91294 A15 1.96648 -0.00004 0.00100 -0.00077 0.00023 1.96671 A16 1.86111 0.00002 -0.00084 0.00067 -0.00017 1.86094 A17 1.91708 -0.00001 -0.00010 -0.00045 -0.00055 1.91653 A18 1.91573 -0.00001 -0.00034 0.00008 -0.00026 1.91546 A19 2.02076 -0.00011 0.00008 -0.00036 -0.00028 2.02048 A20 2.18654 0.00000 0.00040 -0.00029 0.00011 2.18666 A21 2.07577 0.00011 -0.00048 0.00067 0.00019 2.07597 A22 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A23 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A24 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 D1 0.00650 0.00001 0.00003 0.00034 0.00037 0.00687 D2 3.13145 0.00003 0.00032 0.00239 0.00272 3.13416 D3 -3.14045 0.00000 0.00073 -0.00089 -0.00016 -3.14061 D4 -0.01550 0.00003 0.00102 0.00117 0.00219 -0.01331 D5 0.08506 -0.00005 -0.00523 -0.00682 -0.01205 0.07301 D6 2.12599 -0.00004 -0.00652 -0.00622 -0.01274 2.11325 D7 -2.05155 -0.00005 -0.00591 -0.00652 -0.01243 -2.06397 D8 -3.07271 -0.00003 -0.00495 -0.00481 -0.00977 -3.08248 D9 -1.03178 -0.00002 -0.00623 -0.00422 -0.01045 -1.04223 D10 1.07387 -0.00003 -0.00563 -0.00452 -0.01014 1.06373 D11 1.01917 0.00003 -0.00054 0.00080 0.00026 1.01943 D12 -1.00325 -0.00003 0.00036 -0.00030 0.00006 -1.00319 D13 -3.14159 0.00000 -0.00002 0.00003 0.00001 -3.14158 D14 -1.11917 0.00005 -0.00092 0.00113 0.00021 -1.11896 D15 -3.14159 0.00000 -0.00002 0.00002 0.00001 -3.14158 D16 1.00325 0.00003 -0.00040 0.00035 -0.00004 1.00321 D17 -3.14159 0.00000 -0.00002 0.00002 0.00001 -3.14158 D18 1.11918 -0.00005 0.00088 -0.00108 -0.00020 1.11898 D19 -1.01917 -0.00003 0.00050 -0.00075 -0.00024 -1.01941 D20 -1.07387 0.00003 0.00563 0.00451 0.01014 -1.06373 D21 2.05155 0.00005 0.00591 0.00652 0.01243 2.06397 D22 1.03178 0.00002 0.00624 0.00421 0.01045 1.04223 D23 -2.12598 0.00004 0.00652 0.00622 0.01274 -2.11325 D24 3.07272 0.00003 0.00495 0.00481 0.00976 3.08248 D25 -0.08505 0.00005 0.00523 0.00682 0.01205 -0.07300 D26 0.01550 -0.00003 -0.00102 -0.00117 -0.00219 0.01331 D27 -3.13144 -0.00003 -0.00032 -0.00240 -0.00272 -3.13417 D28 3.14045 0.00000 -0.00073 0.00089 0.00016 3.14061 D29 -0.00649 -0.00001 -0.00003 -0.00034 -0.00037 -0.00687 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.016735 0.001800 NO RMS Displacement 0.006337 0.001200 NO Predicted change in Energy=-2.593265D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996649 0.225108 -0.136170 2 1 0 -3.922205 -0.283427 -0.392754 3 1 0 -3.028787 1.313020 -0.119615 4 6 0 -1.880581 -0.446170 0.150203 5 1 0 -1.897663 -1.537501 0.119280 6 6 0 -0.558905 0.177097 0.505316 7 1 0 -0.667760 1.268013 0.566901 8 1 0 -0.241569 -0.164175 1.501499 9 6 0 0.558908 -0.177087 -0.505319 10 1 0 0.241577 0.164195 -1.501501 11 1 0 0.667755 -1.268003 -0.566911 12 6 0 1.880588 0.446167 -0.150199 13 1 0 1.897678 1.537498 -0.119268 14 6 0 2.996651 -0.225121 0.136170 15 1 0 3.028782 -1.313033 0.119606 16 1 0 3.922210 0.283406 0.392758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086782 0.000000 3 H 1.088512 1.849714 0.000000 4 C 1.333504 2.118847 2.118001 0.000000 5 H 2.092801 2.435908 3.076033 1.091902 0.000000 6 C 2.521191 3.511466 2.789476 1.503793 2.209331 7 H 2.646826 3.730860 2.459224 2.140794 3.095793 8 H 3.228617 4.141194 3.546646 2.142868 2.557186 9 C 3.597224 4.483788 3.903940 2.540320 2.876733 10 H 3.514819 4.332062 3.731580 2.757576 3.177900 11 H 3.980298 4.697600 4.530582 2.771945 2.669243 12 C 4.882265 5.853507 4.985412 3.877229 4.275832 13 H 5.067257 6.104228 4.931577 4.275839 4.890515 14 C 6.016355 6.939289 6.223923 4.882259 5.067242 15 H 6.223915 7.045482 6.606627 4.985402 4.931556 16 H 6.939293 7.903997 7.045495 5.853504 6.104213 6 7 8 9 10 6 C 0.000000 7 H 1.098062 0.000000 8 H 1.099795 1.762463 0.000000 9 C 1.548010 2.177770 2.160613 0.000000 10 H 2.160613 2.514675 3.059291 1.099795 0.000000 11 H 2.177769 3.082289 2.514682 1.098062 1.762463 12 C 2.540320 2.771956 2.757567 1.503793 2.142868 13 H 2.876734 2.669255 3.177886 2.209330 2.557185 14 C 3.597226 3.980312 3.514813 2.521191 3.228617 15 H 3.903941 4.530595 3.731581 2.789477 3.546646 16 H 4.483790 4.697617 4.332055 3.511466 4.141194 11 12 13 14 15 11 H 0.000000 12 C 2.140793 0.000000 13 H 3.095793 1.091902 0.000000 14 C 2.646826 1.333504 2.092801 0.000000 15 H 2.459224 2.118001 3.076033 1.088512 0.000000 16 H 3.730860 2.118847 2.435908 1.086782 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 -2.997452 0.204695 -0.150063 2 1 0 -3.921110 -0.322925 -0.372705 3 1 0 -3.033600 1.291238 -0.204630 4 6 0 -1.878936 -0.442321 0.179368 5 1 0 -1.891994 -1.533395 0.219830 6 6 0 -0.559589 0.207681 0.492761 7 1 0 -0.672467 1.299882 0.482945 8 1 0 -0.241063 -0.066593 1.509060 9 6 0 0.559588 -0.207670 -0.492765 10 1 0 0.241067 0.066614 -1.509063 11 1 0 0.672458 -1.299871 -0.482956 12 6 0 1.878939 0.442320 -0.179364 13 1 0 1.892005 1.533395 -0.219818 14 6 0 2.997450 -0.204706 0.150064 15 1 0 3.033590 -1.291249 0.204622 16 1 0 3.921112 0.322906 0.372710 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2455671 1.3358239 1.3156265 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5177610820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. SCF Done: E(RB3LYP) = -234.611708801 A.U. after 8 cycles Convg = 0.7059D-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 0.000030596 0.000050633 0.000068125 2 1 -0.000044490 0.000006748 -0.000021898 3 1 -0.000025804 0.000005749 -0.000022264 4 6 -0.000238175 -0.000136066 -0.000049902 5 1 0.000085378 0.000017011 -0.000002963 6 6 0.000195383 0.000192577 0.000231646 7 1 -0.000016482 -0.000051396 -0.000060357 8 1 -0.000034711 -0.000013025 -0.000056436 9 6 -0.000195431 -0.000192745 -0.000231523 10 1 0.000034691 0.000012955 0.000056464 11 1 0.000016528 0.000051382 0.000060331 12 6 0.000238257 0.000136343 0.000049744 13 1 -0.000085342 -0.000017015 0.000003009 14 6 -0.000030653 -0.000050664 -0.000068237 15 1 0.000025791 -0.000005739 0.000022279 16 1 0.000044464 -0.000006747 0.000021983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238257 RMS 0.000099429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000205617 RMS 0.000048574 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.27D-06 DEPred=-2.59D-06 R= 2.03D+00 SS= 1.41D+00 RLast= 3.96D-02 DXNew= 5.6637D-01 1.1874D-01 Trust test= 2.03D+00 RLast= 3.96D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00648 0.01704 0.01749 Eigenvalues --- 0.03144 0.03198 0.03198 0.03297 0.04026 Eigenvalues --- 0.04029 0.05347 0.05392 0.09189 0.09338 Eigenvalues --- 0.12843 0.12913 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16212 0.21786 0.21943 Eigenvalues --- 0.22000 0.22075 0.27551 0.31458 0.32622 Eigenvalues --- 0.35127 0.35327 0.35426 0.35462 0.36367 Eigenvalues --- 0.36417 0.36648 0.36708 0.36806 0.37810 Eigenvalues --- 0.62903 0.68559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.51850618D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49850 -0.45046 -0.16153 0.11349 Iteration 1 RMS(Cart)= 0.00312554 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R2 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R3 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R4 2.06340 -0.00002 -0.00009 0.00002 -0.00006 2.06333 R5 2.84176 0.00021 0.00065 0.00013 0.00078 2.84254 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R8 2.92532 0.00009 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 0.00021 0.00065 0.00014 0.00078 2.84254 R12 2.06340 -0.00002 -0.00009 0.00002 -0.00006 2.06333 R13 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R14 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 A1 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 A2 2.12696 0.00002 -0.00008 0.00013 0.00006 2.12702 A3 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A4 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A5 2.18666 0.00000 0.00010 -0.00010 0.00000 2.18665 A6 2.02048 -0.00008 -0.00058 -0.00005 -0.00064 2.01985 A7 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A8 1.91653 -0.00001 -0.00019 -0.00025 -0.00044 1.91609 A9 1.96671 -0.00001 -0.00005 -0.00011 -0.00016 1.96655 A10 1.86094 0.00003 0.00031 0.00025 0.00056 1.86150 A11 1.91294 0.00001 0.00016 -0.00003 0.00013 1.91307 A12 1.88810 0.00000 0.00010 0.00009 0.00019 1.88828 A13 1.88810 0.00000 0.00010 0.00009 0.00019 1.88828 A14 1.91294 0.00001 0.00016 -0.00003 0.00013 1.91307 A15 1.96671 -0.00001 -0.00005 -0.00011 -0.00016 1.96655 A16 1.86094 0.00003 0.00031 0.00025 0.00056 1.86150 A17 1.91653 -0.00001 -0.00019 -0.00025 -0.00044 1.91609 A18 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A19 2.02048 -0.00008 -0.00058 -0.00005 -0.00064 2.01985 A20 2.18666 0.00000 0.00010 -0.00010 -0.00001 2.18665 A21 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A22 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A23 2.12696 0.00002 -0.00008 0.00013 0.00006 2.12702 A24 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 D1 0.00687 -0.00001 -0.00005 -0.00006 -0.00011 0.00675 D2 3.13416 -0.00002 0.00082 -0.00100 -0.00018 3.13399 D3 -3.14061 0.00002 0.00005 0.00079 0.00084 -3.13977 D4 -0.01331 0.00001 0.00092 -0.00016 0.00077 -0.01254 D5 0.07301 -0.00002 -0.00532 -0.00058 -0.00590 0.06711 D6 2.11325 0.00000 -0.00523 -0.00038 -0.00561 2.10764 D7 -2.06397 -0.00001 -0.00528 -0.00051 -0.00579 -2.06976 D8 -3.08248 -0.00003 -0.00446 -0.00149 -0.00595 -3.08843 D9 -1.04223 -0.00001 -0.00437 -0.00130 -0.00567 -1.04790 D10 1.06373 -0.00002 -0.00441 -0.00143 -0.00584 1.05789 D11 1.01943 0.00002 0.00019 0.00032 0.00051 1.01995 D12 -1.00319 -0.00002 -0.00031 -0.00001 -0.00032 -1.00351 D13 -3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14159 D14 -1.11896 0.00004 0.00049 0.00033 0.00083 -1.11814 D15 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D16 1.00321 0.00002 0.00029 0.00001 0.00030 1.00351 D17 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D18 1.11898 -0.00004 -0.00052 -0.00033 -0.00085 1.11814 D19 -1.01941 -0.00002 -0.00021 -0.00032 -0.00054 -1.01995 D20 -1.06373 0.00002 0.00441 0.00144 0.00585 -1.05788 D21 2.06397 0.00001 0.00528 0.00051 0.00579 2.06976 D22 1.04223 0.00001 0.00437 0.00130 0.00567 1.04790 D23 -2.11325 0.00000 0.00523 0.00038 0.00561 -2.10764 D24 3.08248 0.00003 0.00446 0.00150 0.00596 3.08843 D25 -0.07300 0.00002 0.00532 0.00057 0.00590 -0.06711 D26 0.01331 -0.00001 -0.00093 0.00016 -0.00077 0.01254 D27 -3.13417 0.00002 -0.00083 0.00101 0.00018 -3.13398 D28 3.14061 -0.00002 -0.00005 -0.00079 -0.00084 3.13977 D29 -0.00687 0.00001 0.00005 0.00006 0.00011 -0.00675 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008246 0.001800 NO RMS Displacement 0.003125 0.001200 NO Predicted change in Energy=-7.888018D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998328 0.225329 -0.134820 2 1 0 -3.923607 -0.283529 -0.392026 3 1 0 -3.031721 1.313163 -0.116059 4 6 0 -1.881207 -0.445467 0.148635 5 1 0 -1.896401 -1.536709 0.114916 6 6 0 -0.559515 0.178510 0.504197 7 1 0 -0.668403 1.269490 0.562838 8 1 0 -0.243992 -0.160826 1.501522 9 6 0 0.559519 -0.178511 -0.504198 10 1 0 0.243996 0.160825 -1.501522 11 1 0 0.668407 -1.269491 -0.562838 12 6 0 1.881211 0.445465 -0.148635 13 1 0 1.896405 1.536707 -0.114915 14 6 0 2.998332 -0.225331 0.134818 15 1 0 3.031725 -1.313165 0.116057 16 1 0 3.923611 0.283527 0.392025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 H 1.088508 1.849606 0.000000 4 C 1.333520 2.118948 2.118142 0.000000 5 H 2.093177 2.436599 3.076373 1.091868 0.000000 6 C 2.521575 3.511953 2.789974 1.504207 2.209248 7 H 2.646799 3.730950 2.459284 2.140918 3.095700 8 H 3.226933 4.140066 3.544099 2.142848 2.558551 9 C 3.599695 4.485759 3.908036 2.540590 2.873942 10 H 3.519191 4.335591 3.738678 2.758096 3.174239 11 H 3.982792 4.699776 4.534386 2.772316 2.666270 12 C 4.884521 5.855475 4.989073 3.877875 4.274204 13 H 5.067398 6.104309 4.933193 4.274204 4.887134 14 C 6.019612 6.942204 6.228277 4.884521 5.067398 15 H 6.228277 7.049464 6.611871 4.989073 4.933193 16 H 6.942204 7.906651 7.049464 5.855475 6.104309 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099709 1.762684 0.000000 9 C 1.548084 2.177858 2.160754 0.000000 10 H 2.160754 2.514596 3.059390 1.099709 0.000000 11 H 2.177858 3.082309 2.514597 1.097967 1.762684 12 C 2.540590 2.772317 2.758096 1.504207 2.142847 13 H 2.873942 2.666270 3.174238 2.209248 2.558552 14 C 3.599695 3.982793 3.519192 2.521575 3.226932 15 H 3.908037 4.534387 3.738679 2.789974 3.544099 16 H 4.485759 4.699776 4.335592 3.511953 4.140066 11 12 13 14 15 11 H 0.000000 12 C 2.140919 0.000000 13 H 3.095701 1.091868 0.000000 14 C 2.646799 1.333520 2.093177 0.000000 15 H 2.459284 2.118142 3.076372 1.088508 0.000000 16 H 3.730950 2.118948 2.436599 1.086846 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 -2.999176 0.203167 -0.150326 2 1 0 -3.922394 -0.326553 -0.370096 3 1 0 -3.036875 1.289385 -0.209965 4 6 0 -1.879455 -0.441044 0.180570 5 1 0 -1.890327 -1.531931 0.225542 6 6 0 -0.560300 0.212149 0.490100 7 1 0 -0.673513 1.304079 0.470019 8 1 0 -0.243598 -0.053218 1.509237 9 6 0 0.560300 -0.212148 -0.490100 10 1 0 0.243597 0.053219 -1.509236 11 1 0 0.673512 -1.304078 -0.470019 12 6 0 1.879455 0.441044 -0.180570 13 1 0 1.890327 1.531932 -0.225540 14 6 0 2.999176 -0.203167 0.150325 15 1 0 3.036875 -1.289386 0.209964 16 1 0 3.922394 0.326553 0.370096 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773337 1.3347690 1.3143448 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859785130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. SCF Done: E(RB3LYP) = -234.611710351 A.U. after 8 cycles Convg = 0.4421D-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 0.000015234 -0.000013617 -0.000005712 2 1 -0.000009779 0.000007584 0.000010126 3 1 -0.000002503 0.000005684 0.000005316 4 6 -0.000023145 0.000006461 -0.000027963 5 1 0.000008843 -0.000001396 0.000017391 6 6 0.000016132 0.000016351 0.000036267 7 1 -0.000000864 -0.000003836 -0.000008993 8 1 0.000008558 0.000003763 -0.000002167 9 6 -0.000016140 -0.000016331 -0.000036345 10 1 -0.000008584 -0.000003778 0.000002156 11 1 0.000000888 0.000003866 0.000009004 12 6 0.000023130 -0.000006470 0.000028079 13 1 -0.000008858 0.000001387 -0.000017435 14 6 -0.000015219 0.000013609 0.000005780 15 1 0.000002512 -0.000005687 -0.000005342 16 1 0.000009793 -0.000007589 -0.000010163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036345 RMS 0.000013775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015433 RMS 0.000006683 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.55D-06 DEPred=-7.89D-07 R= 1.97D+00 SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.6637D-01 6.0923D-02 Trust test= 1.97D+00 RLast= 2.03D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01704 0.01764 Eigenvalues --- 0.03145 0.03198 0.03198 0.03339 0.04028 Eigenvalues --- 0.04033 0.04861 0.05392 0.09217 0.09336 Eigenvalues --- 0.12842 0.12935 0.14591 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16091 0.21620 0.21944 Eigenvalues --- 0.22000 0.22055 0.27298 0.30115 0.31458 Eigenvalues --- 0.35064 0.35327 0.35425 0.35426 0.36367 Eigenvalues --- 0.36422 0.36648 0.36708 0.36806 0.37866 Eigenvalues --- 0.62903 0.68094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.24757194D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90402 0.19755 -0.13683 0.03115 0.00411 Iteration 1 RMS(Cart)= 0.00009083 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 (DIIS) (GDIIS) (Total) R1 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R2 2.05698 0.00000 0.00002 -0.00001 0.00001 2.05699 R3 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.84254 0.00001 0.00006 0.00002 0.00007 2.84261 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R7 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 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 -0.00003 2.07483 R11 2.84254 0.00001 0.00006 0.00002 0.00007 2.84261 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R14 2.05698 0.00000 0.00002 -0.00001 0.00001 2.05699 R15 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 A1 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A2 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A3 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 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 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A8 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A9 1.96655 -0.00002 -0.00010 0.00001 -0.00010 1.96645 A10 1.86150 0.00000 0.00009 0.00000 0.00009 1.86159 A11 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A12 1.88828 0.00000 0.00000 -0.00002 -0.00001 1.88827 A13 1.88828 0.00000 0.00001 -0.00002 -0.00001 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 1.86159 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 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A20 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A21 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A22 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A23 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 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 3.13399 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 -0.00005 -0.01259 D5 0.06711 -0.00001 0.00006 -0.00008 -0.00002 0.06709 D6 2.10764 0.00000 0.00018 -0.00006 0.00012 2.10776 D7 -2.06976 0.00000 0.00013 -0.00004 0.00009 -2.06967 D8 -3.08843 0.00000 0.00022 -0.00003 0.00019 -3.08824 D9 -1.04790 0.00001 0.00034 -0.00002 0.00033 -1.04757 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 -1.11814 0.00000 0.00011 -0.00003 0.00009 -1.11805 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00351 0.00001 0.00006 0.00005 0.00012 1.00362 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11814 0.00000 -0.00011 0.00002 -0.00009 1.11805 D19 -1.01995 0.00000 -0.00005 0.00007 0.00003 -1.01992 D20 -1.05788 0.00000 -0.00029 -0.00001 -0.00030 -1.05818 D21 2.06976 0.00000 -0.00013 0.00004 -0.00009 2.06967 D22 1.04790 -0.00001 -0.00034 0.00002 -0.00033 1.04757 D23 -2.10764 0.00000 -0.00018 0.00006 -0.00012 -2.10776 D24 3.08843 0.00000 -0.00022 0.00003 -0.00019 3.08824 D25 -0.06711 0.00001 -0.00006 0.00008 0.00002 -0.06709 D26 0.01254 0.00000 0.00000 0.00005 0.00005 0.01259 D27 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13420 D28 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 D29 -0.00675 0.00000 -0.00001 0.00001 0.00000 -0.00675 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000269 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-1.692985D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -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) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4789 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.869 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6515 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9808 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2858 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7287 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7348 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7838 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.675 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6559 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6108 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1906 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.1906 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6108 -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) 109.7838 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7348 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7287 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2858 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9808 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6515 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.869 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.387 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.5641 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.8958 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.7187 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 3.845 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 120.7587 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -118.5885 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -176.954 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -60.0404 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.6124 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.4387 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.4968 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.0645 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.4968 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.0645 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.4387 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.6123 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.5886 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 60.0404 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -120.7587 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 176.9541 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -3.845 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.7187 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.564 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.8958 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.387 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998328 0.225329 -0.134820 2 1 0 -3.923607 -0.283529 -0.392026 3 1 0 -3.031721 1.313163 -0.116059 4 6 0 -1.881207 -0.445467 0.148635 5 1 0 -1.896401 -1.536709 0.114916 6 6 0 -0.559515 0.178510 0.504197 7 1 0 -0.668403 1.269490 0.562838 8 1 0 -0.243992 -0.160826 1.501522 9 6 0 0.559519 -0.178511 -0.504198 10 1 0 0.243996 0.160825 -1.501522 11 1 0 0.668407 -1.269491 -0.562838 12 6 0 1.881211 0.445465 -0.148635 13 1 0 1.896405 1.536707 -0.114915 14 6 0 2.998332 -0.225331 0.134818 15 1 0 3.031725 -1.313165 0.116057 16 1 0 3.923611 0.283527 0.392025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 H 1.088508 1.849606 0.000000 4 C 1.333520 2.118948 2.118142 0.000000 5 H 2.093177 2.436599 3.076373 1.091868 0.000000 6 C 2.521575 3.511953 2.789974 1.504207 2.209248 7 H 2.646799 3.730950 2.459284 2.140918 3.095700 8 H 3.226933 4.140066 3.544099 2.142848 2.558551 9 C 3.599695 4.485759 3.908036 2.540590 2.873942 10 H 3.519191 4.335591 3.738678 2.758096 3.174239 11 H 3.982792 4.699776 4.534386 2.772316 2.666270 12 C 4.884521 5.855475 4.989073 3.877875 4.274204 13 H 5.067398 6.104309 4.933193 4.274204 4.887134 14 C 6.019612 6.942204 6.228277 4.884521 5.067398 15 H 6.228277 7.049464 6.611871 4.989073 4.933193 16 H 6.942204 7.906651 7.049464 5.855475 6.104309 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099709 1.762684 0.000000 9 C 1.548084 2.177858 2.160754 0.000000 10 H 2.160754 2.514596 3.059390 1.099709 0.000000 11 H 2.177858 3.082309 2.514597 1.097967 1.762684 12 C 2.540590 2.772317 2.758096 1.504207 2.142847 13 H 2.873942 2.666270 3.174238 2.209248 2.558552 14 C 3.599695 3.982793 3.519192 2.521575 3.226932 15 H 3.908037 4.534387 3.738679 2.789974 3.544099 16 H 4.485759 4.699776 4.335592 3.511953 4.140066 11 12 13 14 15 11 H 0.000000 12 C 2.140919 0.000000 13 H 3.095701 1.091868 0.000000 14 C 2.646799 1.333520 2.093177 0.000000 15 H 2.459284 2.118142 3.076372 1.088508 0.000000 16 H 3.730950 2.118948 2.436599 1.086846 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 -2.999176 0.203167 -0.150326 2 1 0 -3.922394 -0.326553 -0.370096 3 1 0 -3.036875 1.289385 -0.209965 4 6 0 -1.879455 -0.441044 0.180570 5 1 0 -1.890327 -1.531931 0.225542 6 6 0 -0.560300 0.212149 0.490100 7 1 0 -0.673513 1.304079 0.470019 8 1 0 -0.243598 -0.053218 1.509237 9 6 0 0.560300 -0.212148 -0.490100 10 1 0 0.243597 0.053219 -1.509236 11 1 0 0.673512 -1.304078 -0.470019 12 6 0 1.879455 0.441044 -0.180570 13 1 0 1.890327 1.531932 -0.225540 14 6 0 2.999176 -0.203167 0.150325 15 1 0 3.036875 -1.289386 0.209964 16 1 0 3.922394 0.326553 0.370096 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773337 1.3347690 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 -0.76794 -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 5.007051 0.365379 0.368717 0.684987 -0.047489 -0.032343 2 H 0.365379 0.568439 -0.043773 -0.024702 -0.008201 0.004904 3 H 0.368717 -0.043773 0.574892 -0.035268 0.006120 -0.012413 4 C 0.684987 -0.024702 -0.035268 4.770391 0.367101 0.388362 5 H -0.047489 -0.008201 0.006120 0.367101 0.610144 -0.056899 6 C -0.032343 0.004904 -0.012413 0.388362 -0.056899 5.054533 7 H -0.006775 0.000054 0.007093 -0.037947 0.005400 0.367802 8 H 0.000816 -0.000207 0.000154 -0.032391 -0.001951 0.363104 9 C -0.001595 -0.000103 0.000191 -0.041030 -0.002107 0.351928 10 H 0.001651 -0.000051 0.000066 0.000502 -0.000168 -0.044004 11 H 0.000082 0.000005 0.000020 -0.002065 0.004042 -0.038447 12 C -0.000045 0.000002 -0.000008 0.003959 0.000030 -0.041030 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001595 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.006775 0.000816 -0.001595 0.001651 0.000082 -0.000045 2 H 0.000054 -0.000207 -0.000103 -0.000051 0.000005 0.000002 3 H 0.007093 0.000154 0.000191 0.000066 0.000020 -0.000008 4 C -0.037947 -0.032391 -0.041030 0.000502 -0.002065 0.003959 5 H 0.005400 -0.001951 -0.002107 -0.000168 0.004042 0.000030 6 C 0.367802 0.363104 0.351928 -0.044004 -0.038447 -0.041030 7 H 0.597702 -0.035495 -0.038447 -0.004591 0.005350 -0.002065 8 H -0.035495 0.596271 -0.044004 0.006301 -0.004591 0.000502 9 C -0.038447 -0.044004 5.054533 0.363104 0.367802 0.388362 10 H -0.004591 0.006301 0.363104 0.596271 -0.035495 -0.032391 11 H 0.005350 -0.004591 0.367802 -0.035495 0.597702 -0.037947 12 C -0.002065 0.000502 0.388362 -0.032391 -0.037947 4.770391 13 H 0.004042 -0.000168 -0.056899 -0.001951 0.005400 0.367101 14 C 0.000082 0.001651 -0.032343 0.000816 -0.006775 0.684987 15 H 0.000020 0.000066 -0.012413 0.000154 0.007093 -0.035268 16 H 0.000005 -0.000051 0.004904 -0.000207 0.000054 -0.024702 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001595 0.000191 -0.000103 7 H 0.004042 0.000082 0.000020 0.000005 8 H -0.000168 0.001651 0.000066 -0.000051 9 C -0.056899 -0.032343 -0.012413 0.004904 10 H -0.001951 0.000816 0.000154 -0.000207 11 H 0.005400 -0.006775 0.007093 0.000054 12 C 0.367101 0.684987 -0.035268 -0.024702 13 H 0.610144 -0.047489 0.006120 -0.008201 14 C -0.047489 5.007051 0.368717 0.365379 15 H 0.006120 0.368717 0.574892 -0.043773 16 H -0.008201 0.365379 -0.043773 0.568439 Mulliken atomic charges: 1 1 C -0.340435 2 H 0.138254 3 H 0.134209 4 C -0.041878 5 H 0.123972 6 C -0.301883 7 H 0.137768 8 H 0.149994 9 C -0.301883 10 H 0.149994 11 H 0.137768 12 C -0.041878 13 H 0.123972 14 C -0.340435 15 H 0.134209 16 H 0.138254 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 4 C 0.082093 6 C -0.014121 9 C -0.014121 12 C 0.082093 14 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2720 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= 0.1568 XZ= 1.1432 YZ= -0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1568 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= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5349 YYYY= -100.4546 ZZZZ= -83.7473 XXXY= 8.2921 XXXZ= 27.3125 YYYX= -1.1986 YYYZ= -0.9523 ZZZX= -0.3391 ZZZY= -0.9001 XXYY= -187.1080 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= -0.2016 YYXZ= 0.4447 ZZXY= 0.0973 N-N= 2.114859785130D+02 E-N=-9.649385395478D+02 KE= 2.322230982855D+02 1|1|UNPC-CHWS-LAP72|FOpt|RB3LYP|6-31G(d)|C6H10|SMW110|24-Oct-2012|0||# opt b3lyp/6-31g(d) geom=connectivity||hexadiene app optimisation||0,1 |C,-2.998328016,0.2253293269,-0.1348197115|H,-3.9236074996,-0.28352878 09,-0.3920258261|H,-3.0317207332,1.3131628196,-0.116059161|C,-1.881206 54,-0.4454668901,0.1486346374|H,-1.8964008672,-1.5367086222,0.11491609 17|C,-0.5595153525,0.1785101283,0.5041974113|H,-0.668403286,1.26948963 33,0.5628376469|H,-0.2439923713,-0.1608255187,1.5015221616|C,0.5595192 197,-0.1785114268,-0.5041978292|H,0.2439962384,0.1608246028,-1.5015224 444|H,0.6684067727,-1.2694909872,-0.5628384766|C,1.8812105622,0.445465 3932,-0.1486354339|H,1.8964048786,1.5367070928,-0.1149153384|C,2.99833 20908,-0.2253310358,0.1348180935|H,3.0317247178,-1.3131645151,0.116057 0753|H,3.9236114158,0.28352691,0.3920250934||Version=EM64W-G09RevC.01| State=1-A|HF=-234.6117104|RMSD=4.421e-009|RMSF=1.377e-005|Dipole=-0.00 00003,0.,0.0000005|Quadrupole=-0.1052735,1.8403855,-1.735112,0.0627058 ,0.8556171,-0.073008|PG=C01 [X(C6H10)]||@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 3 minutes 43.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 24 19:44:37 2012.