Entering Link 1 = C:\G09W\l1.exe PID= 4544. 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 04-Mar-2013 ****************************************** %chk=H:\3rdyearlabsmod3\1_5_hexadiene\1_5_hexadiene_app2_HF_6_31G_opt.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; ---------------------------------------- 1-5 hexadiene HF app2 6-31G optimisation ---------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.95624 0.21913 -0.14638 H -2.9747 1.2936 -0.15355 H -3.87297 -0.27422 -0.40783 C -0.54378 0.16926 0.52757 C 0.54378 -0.16937 -0.52752 H -0.64924 1.24619 0.60364 H -0.20989 -0.19886 1.49272 H 0.64932 -1.2463 -0.60354 H 0.20983 0.19865 -1.49269 C 1.87018 0.45424 -0.16886 C 2.95626 -0.21902 0.14635 H 1.89037 1.53098 -0.16471 H 2.9748 -1.29349 0.15359 H 3.87297 0.27441 0.40774 C -1.87021 -0.45423 0.16884 H -1.89048 -1.53096 0.16462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,15) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.5526 estimate D2E/DX2 ! ! R5 R(4,6) 1.0848 estimate D2E/DX2 ! ! R6 R(4,7) 1.0856 estimate D2E/DX2 ! ! R7 R(4,15) 1.5089 estimate D2E/DX2 ! ! R8 R(5,8) 1.0848 estimate D2E/DX2 ! ! R9 R(5,9) 1.0856 estimate D2E/DX2 ! ! R10 R(5,10) 1.5089 estimate D2E/DX2 ! ! R11 R(10,11) 1.3161 estimate D2E/DX2 ! ! R12 R(10,12) 1.0769 estimate D2E/DX2 ! ! R13 R(11,13) 1.0747 estimate D2E/DX2 ! ! R14 R(11,14) 1.0734 estimate D2E/DX2 ! ! R15 R(15,16) 1.0769 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3109 estimate D2E/DX2 ! ! A2 A(2,1,15) 121.8234 estimate D2E/DX2 ! ! A3 A(3,1,15) 121.8655 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4072 estimate D2E/DX2 ! ! A5 A(5,4,7) 108.3466 estimate D2E/DX2 ! ! A6 A(5,4,15) 111.3505 estimate D2E/DX2 ! ! A7 A(6,4,7) 107.7101 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.964 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.9757 estimate D2E/DX2 ! ! A10 A(4,5,8) 109.408 estimate D2E/DX2 ! ! A11 A(4,5,9) 108.3459 estimate D2E/DX2 ! ! A12 A(4,5,10) 111.35 estimate D2E/DX2 ! ! A13 A(8,5,9) 107.7095 estimate D2E/DX2 ! ! A14 A(8,5,10) 109.9644 estimate D2E/DX2 ! ! A15 A(9,5,10) 109.9762 estimate D2E/DX2 ! ! A16 A(5,10,11) 124.813 estimate D2E/DX2 ! ! A17 A(5,10,12) 115.5056 estimate D2E/DX2 ! ! A18 A(11,10,12) 119.6735 estimate D2E/DX2 ! ! A19 A(10,11,13) 121.8234 estimate D2E/DX2 ! ! A20 A(10,11,14) 121.8656 estimate D2E/DX2 ! ! A21 A(13,11,14) 116.3109 estimate D2E/DX2 ! ! A22 A(1,15,4) 124.8135 estimate D2E/DX2 ! ! A23 A(1,15,16) 119.6733 estimate D2E/DX2 ! ! A24 A(4,15,16) 115.5054 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -1.0571 estimate D2E/DX2 ! ! D2 D(2,1,15,16) -179.9887 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 179.1128 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.1812 estimate D2E/DX2 ! ! D5 D(6,4,5,8) 179.9947 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -62.8363 estimate D2E/DX2 ! ! D7 D(6,4,5,10) 58.2324 estimate D2E/DX2 ! ! D8 D(7,4,5,8) 62.825 estimate D2E/DX2 ! ! D9 D(7,4,5,9) 179.994 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -58.9373 estimate D2E/DX2 ! ! D11 D(15,4,5,8) -58.2439 estimate D2E/DX2 ! ! D12 D(15,4,5,9) 58.9251 estimate D2E/DX2 ! ! D13 D(15,4,5,10) 179.9938 estimate D2E/DX2 ! ! D14 D(5,4,15,1) -114.6538 estimate D2E/DX2 ! ! D15 D(5,4,15,16) 64.3177 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 6.7839 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -174.2447 estimate D2E/DX2 ! ! D18 D(7,4,15,1) 125.235 estimate D2E/DX2 ! ! D19 D(7,4,15,16) -55.7936 estimate D2E/DX2 ! ! D20 D(4,5,10,11) 114.6557 estimate D2E/DX2 ! ! D21 D(4,5,10,12) -64.3171 estimate D2E/DX2 ! ! D22 D(8,5,10,11) -6.7831 estimate D2E/DX2 ! ! D23 D(8,5,10,12) 174.2442 estimate D2E/DX2 ! ! D24 D(9,5,10,11) -125.2339 estimate D2E/DX2 ! ! D25 D(9,5,10,12) 55.7933 estimate D2E/DX2 ! ! D26 D(5,10,11,13) 1.0558 estimate D2E/DX2 ! ! D27 D(5,10,11,14) -179.1137 estimate D2E/DX2 ! ! D28 D(12,10,11,13) 179.9887 estimate D2E/DX2 ! ! D29 D(12,10,11,14) -0.1808 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 -2.956238 0.219127 -0.146379 2 1 0 -2.974700 1.293596 -0.153554 3 1 0 -3.872967 -0.274217 -0.407830 4 6 0 -0.543777 0.169255 0.527571 5 6 0 0.543783 -0.169373 -0.527524 6 1 0 -0.649236 1.246191 0.603643 7 1 0 -0.209887 -0.198860 1.492723 8 1 0 0.649319 -1.246304 -0.603539 9 1 0 0.209832 0.198652 -1.492689 10 6 0 1.870180 0.454240 -0.168859 11 6 0 2.956265 -0.219019 0.146353 12 1 0 1.890368 1.530977 -0.164715 13 1 0 2.974803 -1.293486 0.153594 14 1 0 3.872969 0.274406 0.407741 15 6 0 -1.870215 -0.454229 0.168838 16 1 0 -1.890484 -1.530964 0.164625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074652 0.000000 3 H 1.073377 1.824713 0.000000 4 C 2.505327 2.763595 3.486424 0.000000 5 C 3.542082 3.828818 4.419615 1.552637 0.000000 6 H 2.634322 2.446094 3.705019 1.084758 2.169483 7 H 3.225494 3.547089 4.127462 1.085591 2.156452 8 H 3.918740 4.448268 4.629722 2.169492 1.084756 9 H 3.440490 3.624007 4.250856 2.156442 1.085591 10 C 4.832193 4.917073 5.794091 2.528521 1.508928 11 C 5.935937 6.128155 6.851903 3.542087 2.505323 12 H 5.021043 4.870868 6.044325 2.873779 2.199116 13 H 6.128231 6.494914 6.945938 3.828822 2.763586 14 H 6.851874 6.945817 7.808052 4.419623 3.486423 15 C 1.316136 2.092538 2.091881 1.508926 2.528527 16 H 2.072528 3.042186 2.416063 2.199112 2.873787 6 7 8 9 10 6 H 0.000000 7 H 1.752616 0.000000 8 H 3.058768 2.495934 0.000000 9 H 2.495985 3.040865 1.752608 0.000000 10 C 2.751618 2.741180 2.138059 2.138832 0.000000 11 C 3.918621 3.440586 2.634321 3.225492 1.316137 12 H 2.668532 3.185985 3.073444 2.522460 1.076934 13 H 4.448163 3.624047 2.446088 3.547081 2.092538 14 H 4.629588 4.250985 3.705019 4.127462 2.091883 15 C 2.138054 2.138825 2.751727 2.741080 3.863923 16 H 3.073438 2.522450 2.668652 3.185841 4.265540 11 12 13 14 15 11 C 0.000000 12 H 2.072530 0.000000 13 H 1.074652 3.042188 0.000000 14 H 1.073377 2.416068 1.824713 0.000000 15 C 4.832260 4.265475 4.917192 5.794148 0.000000 16 H 5.021205 4.876349 4.871091 6.044489 1.076934 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 -2.956238 0.219127 -0.146379 2 1 0 -2.974700 1.293596 -0.153554 3 1 0 -3.872967 -0.274217 -0.407830 4 6 0 -0.543777 0.169255 0.527571 5 6 0 0.543783 -0.169373 -0.527524 6 1 0 -0.649236 1.246191 0.603643 7 1 0 -0.209887 -0.198860 1.492723 8 1 0 0.649319 -1.246304 -0.603539 9 1 0 0.209832 0.198652 -1.492689 10 6 0 1.870180 0.454240 -0.168859 11 6 0 2.956265 -0.219019 0.146353 12 1 0 1.890368 1.530977 -0.164715 13 1 0 2.974803 -1.293486 0.153594 14 1 0 3.872969 0.274406 0.407741 15 6 0 -1.870215 -0.454229 0.168838 16 1 0 -1.890484 -1.530964 0.164624 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9052183 1.3639192 1.3466988 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 213.0980721318 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) = -234.609548772 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 -- -10.18342 -10.18324 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81018 -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 0.20900 0.24104 0.29673 0.31578 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 0.68470 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 1.00199 1.11374 Alpha virt. eigenvalues -- 1.18438 1.19743 1.31252 1.32504 1.34810 Alpha virt. eigenvalues -- 1.37437 1.47143 1.49152 1.60025 1.61915 Alpha virt. eigenvalues -- 1.68263 1.71860 1.75978 1.84568 1.91059 Alpha virt. eigenvalues -- 1.92669 1.95293 2.00600 2.00715 2.02946 Alpha virt. eigenvalues -- 2.10829 2.14555 2.21392 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37027 2.38050 2.43404 2.47894 2.51595 Alpha virt. eigenvalues -- 2.61166 2.64073 2.79176 2.80636 2.87306 Alpha virt. eigenvalues -- 2.94873 4.11924 4.14381 4.19012 4.33369 Alpha virt. eigenvalues -- 4.40024 4.51782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993739 0.370518 0.366701 -0.032574 -0.002434 -0.007219 2 H 0.370518 0.575952 -0.045747 -0.013609 0.000234 0.007239 3 H 0.366701 -0.045747 0.570546 0.005339 -0.000113 0.000047 4 C -0.032574 -0.013609 0.005339 5.051622 0.355132 0.369323 5 C -0.002434 0.000234 -0.000113 0.355132 5.051620 -0.038315 6 H -0.007219 0.007239 0.000047 0.369323 -0.038315 0.594882 7 H 0.001489 0.000174 -0.000224 0.364689 -0.043135 -0.035786 8 H 0.000078 0.000025 0.000005 -0.038311 0.369320 0.005541 9 H 0.002031 0.000101 -0.000066 -0.043139 0.364690 -0.004717 10 C -0.000024 -0.000013 0.000002 -0.043186 0.389214 -0.002164 11 C -0.000002 0.000000 0.000000 -0.002432 -0.032574 0.000078 12 H 0.000001 0.000000 0.000000 -0.001886 -0.057381 0.003953 13 H 0.000000 0.000000 0.000000 0.000234 -0.013609 0.000025 14 H 0.000000 0.000000 0.000000 -0.000113 0.005338 0.000005 15 C 0.696107 -0.035494 -0.024939 0.389210 -0.043186 -0.037340 16 H -0.049096 0.006652 -0.008989 -0.057381 -0.001886 0.005550 7 8 9 10 11 12 1 C 0.001489 0.000078 0.002031 -0.000024 -0.000002 0.000001 2 H 0.000174 0.000025 0.000101 -0.000013 0.000000 0.000000 3 H -0.000224 0.000005 -0.000066 0.000002 0.000000 0.000000 4 C 0.364689 -0.038311 -0.043139 -0.043186 -0.002432 -0.001886 5 C -0.043135 0.369320 0.364690 0.389214 -0.032574 -0.057381 6 H -0.035786 0.005541 -0.004717 -0.002164 0.000078 0.003953 7 H 0.592129 -0.004718 0.006385 0.000361 0.002030 -0.000184 8 H -0.004718 0.594881 -0.035787 -0.037338 -0.007219 0.005550 9 H 0.006385 -0.035787 0.592129 -0.031312 0.001489 -0.002383 10 C 0.000361 -0.037338 -0.031312 4.758340 0.696104 0.368935 11 C 0.002030 -0.007219 0.001489 0.696104 4.993742 -0.049096 12 H -0.000184 0.005550 -0.002383 0.368935 -0.049096 0.610594 13 H 0.000101 0.007239 0.000174 -0.035494 0.370518 0.006652 14 H -0.000066 0.000047 -0.000224 -0.024939 0.366701 -0.008989 15 C -0.031313 -0.002163 0.000362 0.004246 -0.000024 0.000007 16 H -0.002383 0.003952 -0.000184 0.000007 0.000001 0.000006 13 14 15 16 1 C 0.000000 0.000000 0.696107 -0.049096 2 H 0.000000 0.000000 -0.035494 0.006652 3 H 0.000000 0.000000 -0.024939 -0.008989 4 C 0.000234 -0.000113 0.389210 -0.057381 5 C -0.013609 0.005338 -0.043186 -0.001886 6 H 0.000025 0.000005 -0.037340 0.005550 7 H 0.000101 -0.000066 -0.031313 -0.002383 8 H 0.007239 0.000047 -0.002163 0.003952 9 H 0.000174 -0.000224 0.000362 -0.000184 10 C -0.035494 -0.024939 0.004246 0.000007 11 C 0.370518 0.366701 -0.000024 0.000001 12 H 0.006652 -0.008989 0.000007 0.000006 13 H 0.575951 -0.045747 -0.000013 0.000000 14 H -0.045747 0.570546 0.000002 0.000000 15 C -0.000013 0.000002 4.758344 0.368935 16 H 0.000000 0.000000 0.368935 0.610597 Mulliken atomic charges: 1 1 C -0.339314 2 H 0.133968 3 H 0.137437 4 C -0.302918 5 C -0.302917 6 H 0.138897 7 H 0.150451 8 H 0.138897 9 H 0.150452 10 C -0.042741 11 C -0.339314 12 H 0.124220 13 H 0.133969 14 H 0.137437 15 C -0.042741 16 H 0.124219 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067909 4 C -0.013570 5 C -0.013568 10 C 0.081479 11 C -0.067909 15 C 0.081478 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1559 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= -38.4334 YY= -35.6270 ZZ= -40.3332 XY= 0.1194 XZ= 1.2077 YZ= -0.2597 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3022 YY= 2.5042 ZZ= -2.2020 XY= 0.1194 XZ= 1.2077 YZ= -0.2597 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 0.0001 ZZZ= 0.0001 XYY= 0.0001 XXY= 0.0001 XXZ= -0.0004 XZZ= -0.0002 YZZ= -0.0002 YYZ= 0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.8940 YYYY= -98.7743 ZZZZ= -86.3426 XXXY= 6.2957 XXXZ= 27.8193 YYYX= -0.9399 YYYZ= -0.2257 ZZZX= -0.0983 ZZZY= -1.1452 XXYY= -182.6313 XXZZ= -209.6550 YYZZ= -33.1627 XXYZ= 1.1705 YYXZ= 0.2612 ZZXY= 0.1607 N-N= 2.130980721318D+02 E-N=-9.683967579748D+02 KE= 2.325014057171D+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 -0.010350526 0.004756483 -0.002960008 2 1 -0.000133430 0.010013950 0.000043237 3 1 -0.008666216 -0.004417673 -0.002543343 4 6 -0.003669384 -0.008473104 -0.012464865 5 6 0.003667428 0.008475542 0.012464756 6 1 -0.000988019 0.008118313 0.001384992 7 1 0.002830050 -0.002120216 0.007732354 8 1 0.000988514 -0.008119257 -0.001383626 9 1 -0.002828982 0.002121125 -0.007732683 10 6 -0.019024275 -0.001555104 -0.007207257 11 6 0.010350630 -0.004754560 0.002960590 12 1 0.000415446 0.010242941 0.000314687 13 1 0.000134225 -0.010013893 -0.000042927 14 1 0.008665786 0.004418440 0.002542884 15 6 0.019025331 0.001550035 0.007206307 16 1 -0.000416576 -0.010243020 -0.000315098 ------------------------------------------------------------------- Cartesian Forces: Max 0.019025331 RMS 0.007197006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022407740 RMS 0.005334148 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 0.31459 Eigenvalues --- 0.35327 0.35327 0.35426 0.35426 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62904 0.62904 RFO step: Lambda=-4.26745143D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02362666 RMS(Int)= 0.00008750 Iteration 2 RMS(Cart)= 0.00008997 RMS(Int)= 0.00001720 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.01001 0.00000 0.02701 0.02701 2.05781 R2 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R3 2.48714 0.02241 0.00000 0.03538 0.03538 2.52252 R4 2.93406 0.00017 0.00000 0.00060 0.00060 2.93466 R5 2.04989 0.00825 0.00000 0.02302 0.02302 2.07291 R6 2.05147 0.00846 0.00000 0.02367 0.02367 2.07514 R7 2.85146 -0.00054 0.00000 -0.00171 -0.00171 2.84975 R8 2.04989 0.00825 0.00000 0.02302 0.02302 2.07291 R9 2.05147 0.00846 0.00000 0.02367 0.02367 2.07514 R10 2.85146 -0.00055 0.00000 -0.00171 -0.00171 2.84975 R11 2.48714 0.02241 0.00000 0.03538 0.03538 2.52252 R12 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R13 2.03080 0.01001 0.00000 0.02701 0.02701 2.05781 R14 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R15 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 A1 2.03001 -0.00011 0.00000 -0.00066 -0.00066 2.02935 A2 2.12622 -0.00025 0.00000 -0.00149 -0.00149 2.12473 A3 2.12695 0.00035 0.00000 0.00215 0.00215 2.12911 A4 1.90952 -0.00025 0.00000 0.00232 0.00230 1.91181 A5 1.89101 -0.00107 0.00000 -0.00498 -0.00500 1.88601 A6 1.94343 0.00305 0.00000 0.01633 0.01630 1.95973 A7 1.87990 -0.00006 0.00000 -0.00956 -0.00958 1.87032 A8 1.91923 -0.00120 0.00000 -0.00426 -0.00433 1.91491 A9 1.91944 -0.00056 0.00000 -0.00069 -0.00070 1.91874 A10 1.90953 -0.00025 0.00000 0.00231 0.00229 1.91182 A11 1.89099 -0.00107 0.00000 -0.00497 -0.00499 1.88601 A12 1.94342 0.00305 0.00000 0.01634 0.01630 1.95973 A13 1.87988 -0.00006 0.00000 -0.00955 -0.00957 1.87032 A14 1.91924 -0.00120 0.00000 -0.00427 -0.00434 1.91490 A15 1.91945 -0.00056 0.00000 -0.00070 -0.00071 1.91874 A16 2.17840 0.00156 0.00000 0.00693 0.00693 2.18532 A17 2.01595 -0.00049 0.00000 -0.00170 -0.00170 2.01425 A18 2.08870 -0.00107 0.00000 -0.00528 -0.00528 2.08342 A19 2.12622 -0.00025 0.00000 -0.00149 -0.00149 2.12473 A20 2.12696 0.00035 0.00000 0.00215 0.00215 2.12911 A21 2.03001 -0.00011 0.00000 -0.00066 -0.00066 2.02934 A22 2.17841 0.00155 0.00000 0.00692 0.00692 2.18533 A23 2.08869 -0.00107 0.00000 -0.00527 -0.00528 2.08342 A24 2.01595 -0.00048 0.00000 -0.00169 -0.00170 2.01425 D1 -0.01845 -0.00011 0.00000 -0.00389 -0.00389 -0.02234 D2 -3.14140 -0.00005 0.00000 -0.00055 -0.00056 3.14123 D3 3.12611 -0.00010 0.00000 -0.00342 -0.00342 3.12269 D4 0.00316 -0.00003 0.00000 -0.00009 -0.00009 0.00307 D5 3.14150 0.00000 0.00000 0.00003 0.00003 3.14153 D6 -1.09670 -0.00082 0.00000 -0.01293 -0.01294 -1.10964 D7 1.01635 -0.00032 0.00000 -0.00688 -0.00692 1.00943 D8 1.09650 0.00082 0.00000 0.01301 0.01302 1.10952 D9 3.14149 0.00000 0.00000 0.00005 0.00005 3.14154 D10 -1.02865 0.00050 0.00000 0.00609 0.00607 -1.02258 D11 -1.01655 0.00033 0.00000 0.00697 0.00701 -1.00954 D12 1.02844 -0.00050 0.00000 -0.00599 -0.00597 1.02247 D13 3.14149 0.00000 0.00000 0.00005 0.00005 3.14154 D14 -2.00109 -0.00029 0.00000 -0.01152 -0.01150 -2.01259 D15 1.12256 -0.00037 0.00000 -0.01477 -0.01476 1.10780 D16 0.11840 0.00060 0.00000 -0.00063 -0.00064 0.11776 D17 -3.04114 0.00053 0.00000 -0.00388 -0.00389 -3.04504 D18 2.18576 -0.00055 0.00000 -0.01538 -0.01538 2.17038 D19 -0.97378 -0.00062 0.00000 -0.01863 -0.01864 -0.99242 D20 2.00112 0.00029 0.00000 0.01149 0.01148 2.01260 D21 -1.12255 0.00036 0.00000 0.01477 0.01475 -1.10779 D22 -0.11839 -0.00060 0.00000 0.00062 0.00063 -0.11776 D23 3.04113 -0.00053 0.00000 0.00389 0.00391 3.04504 D24 -2.18574 0.00055 0.00000 0.01537 0.01537 -2.17037 D25 0.97378 0.00062 0.00000 0.01864 0.01865 0.99242 D26 0.01843 0.00011 0.00000 0.00391 0.00391 0.02234 D27 -3.12612 0.00010 0.00000 0.00344 0.00344 -3.12269 D28 3.14140 0.00005 0.00000 0.00055 0.00055 -3.14124 D29 -0.00315 0.00003 0.00000 0.00008 0.00008 -0.00307 Item Value Threshold Converged? Maximum Force 0.022408 0.000450 NO RMS Force 0.005334 0.000300 NO Maximum Displacement 0.078231 0.001800 NO RMS Displacement 0.023592 0.001200 NO Predicted change in Energy=-2.160744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986659 0.224188 -0.145351 2 1 0 -3.011143 1.312853 -0.148023 3 1 0 -3.914365 -0.278897 -0.408560 4 6 0 -0.551249 0.168616 0.520199 5 6 0 0.551252 -0.168679 -0.520178 6 1 0 -0.660977 1.257232 0.598596 7 1 0 -0.216505 -0.194756 1.500899 8 1 0 0.661027 -1.257293 -0.598534 9 1 0 0.216482 0.194641 -1.500888 10 6 0 1.879411 0.452508 -0.167684 11 6 0 2.986672 -0.224129 0.145341 12 1 0 1.898279 1.543982 -0.158362 13 1 0 3.011198 -1.312794 0.148051 14 1 0 3.914363 0.279000 0.408520 15 6 0 -1.879428 -0.452504 0.167667 16 1 0 -1.898342 -1.543978 0.158308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088944 0.000000 3 H 1.087664 1.848610 0.000000 4 C 2.525325 2.794079 3.517586 0.000000 5 C 3.579337 3.876093 4.468372 1.552953 0.000000 6 H 2.651307 2.466538 3.736119 1.096937 2.180454 7 H 3.249523 3.577964 4.162605 1.098118 2.162148 8 H 3.963050 4.504824 4.682687 2.180457 1.096937 9 H 3.478284 3.673990 4.298990 2.162148 1.098118 10 C 4.871474 4.965692 5.844725 2.542024 1.508022 11 C 5.997180 6.198561 6.923447 3.579337 2.525324 12 H 5.060103 4.914870 6.096911 2.890028 2.208755 13 H 6.198603 6.576494 7.024399 3.876093 2.794077 14 H 6.923429 7.024331 7.890998 4.468372 3.517586 15 C 1.334860 2.120596 2.122061 1.508022 2.542026 16 H 2.098344 3.081176 2.446654 2.208756 2.890035 6 7 8 9 10 6 H 0.000000 7 H 1.766345 0.000000 8 H 3.082800 2.511308 0.000000 9 H 2.511348 3.057749 1.766345 0.000000 10 C 2.772785 2.756081 2.143248 2.146919 0.000000 11 C 3.962981 3.478325 2.651303 3.249522 1.334860 12 H 2.684214 3.201354 3.093814 2.539988 1.091677 13 H 4.504764 3.674000 2.466531 3.577960 2.120595 14 H 4.682607 4.299047 3.736115 4.162605 2.122062 15 C 2.143250 2.146918 2.772843 2.756032 3.880771 16 H 3.093817 2.539985 2.684281 3.201282 4.285282 11 12 13 14 15 11 C 0.000000 12 H 2.098345 0.000000 13 H 1.088944 3.081176 0.000000 14 H 1.087664 2.446657 1.848610 0.000000 15 C 4.871508 4.285245 4.965754 5.844752 0.000000 16 H 5.060191 4.904091 4.914991 6.096999 1.091677 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 -2.987117 0.217744 -0.145724 2 1 0 -3.013737 1.306340 -0.152792 3 1 0 -3.913880 -0.288218 -0.406732 4 6 0 -0.551490 0.169637 0.519612 5 6 0 0.551493 -0.169699 -0.519590 6 1 0 -0.663340 1.258344 0.593627 7 1 0 -0.215868 -0.189110 1.501713 8 1 0 0.663389 -1.258404 -0.593564 9 1 0 0.215844 0.188996 -1.501700 10 6 0 1.878491 0.455510 -0.169845 11 6 0 2.987130 -0.217685 0.145715 12 1 0 1.895221 1.547047 -0.164939 13 1 0 3.013792 -1.306280 0.152821 14 1 0 3.913877 0.288322 0.406693 15 6 0 -1.878509 -0.455506 0.169829 16 1 0 -1.895284 -1.547043 0.164886 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8629958 1.3408430 1.3227348 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 211.4188939323 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) = -234.611612744 A.U. after 11 cycles Convg = 0.1782D-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 0.000548756 -0.000958248 0.000244567 2 1 0.000348195 -0.000288277 0.000044438 3 1 0.000529177 -0.000031523 0.000320000 4 6 -0.001054126 -0.001710712 -0.002948420 5 6 0.001053898 0.001710768 0.002948194 6 1 0.000190880 0.000439938 0.000368664 7 1 -0.000035560 0.000276379 0.000763702 8 1 -0.000191476 -0.000440133 -0.000368789 9 1 0.000035973 -0.000275926 -0.000763494 10 6 -0.000952575 -0.001779922 -0.000346496 11 6 -0.000548861 0.000958497 -0.000244294 12 1 0.000667072 -0.000005532 0.000374093 13 1 -0.000348148 0.000288178 -0.000044560 14 1 -0.000529224 0.000031512 -0.000320051 15 6 0.000952956 0.001779184 0.000346586 16 1 -0.000666937 0.000005818 -0.000374141 ------------------------------------------------------------------- Cartesian Forces: Max 0.002948420 RMS 0.000922080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001972172 RMS 0.000580529 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 3.3681D-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 0.00646 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 --- 0.12788 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 0.30853 0.31459 Eigenvalues --- 0.34860 0.35327 0.35392 0.35426 0.36367 Eigenvalues --- 0.36372 0.36648 0.36699 0.36807 0.37726 Eigenvalues --- 0.62904 0.67093 RFO step: Lambda=-9.77363313D-05 EMin= 2.30000001D-03 Quartic linear search produced a step of -0.01858. Iteration 1 RMS(Cart)= 0.00878490 RMS(Int)= 0.00003350 Iteration 2 RMS(Cart)= 0.00004582 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 2.05781 -0.00030 -0.00050 0.00025 -0.00025 2.05755 R2 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R3 2.52252 -0.00197 -0.00066 -0.00170 -0.00236 2.52016 R4 2.93466 -0.00152 -0.00001 -0.00543 -0.00544 2.92922 R5 2.07291 0.00044 -0.00043 0.00211 0.00169 2.07460 R6 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R7 2.84975 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R8 2.07291 0.00044 -0.00043 0.00211 0.00169 2.07460 R9 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R10 2.84975 -0.00185 0.00003 -0.00583 -0.00579 2.84395 R11 2.52252 -0.00197 -0.00066 -0.00170 -0.00236 2.52016 R12 2.06297 0.00001 -0.00052 0.00110 0.00058 2.06355 R13 2.05781 -0.00030 -0.00050 0.00025 -0.00025 2.05755 R14 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R15 2.06297 0.00001 -0.00052 0.00110 0.00058 2.06355 A1 2.02935 0.00044 0.00001 0.00268 0.00269 2.03203 A2 2.12473 -0.00026 0.00003 -0.00165 -0.00162 2.12311 A3 2.12911 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A4 1.91181 -0.00009 -0.00004 0.00030 0.00025 1.91207 A5 1.88601 0.00012 0.00009 0.00113 0.00122 1.88723 A6 1.95973 0.00035 -0.00030 0.00334 0.00303 1.96276 A7 1.87032 -0.00024 0.00018 -0.00537 -0.00519 1.86513 A8 1.91491 0.00003 0.00008 0.00122 0.00130 1.91620 A9 1.91874 -0.00020 0.00001 -0.00105 -0.00104 1.91770 A10 1.91182 -0.00009 -0.00004 0.00030 0.00025 1.91207 A11 1.88601 0.00012 0.00009 0.00113 0.00122 1.88723 A12 1.95973 0.00035 -0.00030 0.00334 0.00303 1.96276 A13 1.87032 -0.00024 0.00018 -0.00536 -0.00519 1.86513 A14 1.91490 0.00003 0.00008 0.00122 0.00130 1.91620 A15 1.91874 -0.00020 0.00001 -0.00105 -0.00104 1.91770 A16 2.18532 -0.00001 -0.00013 0.00024 0.00011 2.18543 A17 2.01425 0.00077 0.00003 0.00467 0.00470 2.01895 A18 2.08342 -0.00076 0.00010 -0.00485 -0.00476 2.07866 A19 2.12473 -0.00026 0.00003 -0.00164 -0.00162 2.12311 A20 2.12911 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A21 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A22 2.18533 -0.00001 -0.00013 0.00024 0.00011 2.18543 A23 2.08342 -0.00076 0.00010 -0.00485 -0.00476 2.07866 A24 2.01425 0.00077 0.00003 0.00467 0.00470 2.01895 D1 -0.02234 0.00008 0.00007 0.00300 0.00307 -0.01927 D2 3.14123 0.00001 0.00001 -0.00035 -0.00034 3.14090 D3 3.12269 0.00017 0.00006 0.00584 0.00590 3.12858 D4 0.00307 0.00010 0.00000 0.00249 0.00250 0.00557 D5 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 D6 -1.10964 -0.00027 0.00024 -0.00553 -0.00529 -1.11493 D7 1.00943 -0.00022 0.00013 -0.00396 -0.00383 1.00559 D8 1.10952 0.00027 -0.00024 0.00566 0.00542 1.11494 D9 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D10 -1.02258 0.00005 -0.00011 0.00163 0.00152 -1.02106 D11 -1.00954 0.00022 -0.00013 0.00409 0.00396 -1.00558 D12 1.02247 -0.00005 0.00011 -0.00151 -0.00140 1.02107 D13 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D14 -2.01259 -0.00010 0.00021 -0.01748 -0.01727 -2.02986 D15 1.10780 -0.00005 0.00027 -0.01435 -0.01407 1.09373 D16 0.11776 0.00005 0.00001 -0.01396 -0.01395 0.10381 D17 -3.04504 0.00010 0.00007 -0.01083 -0.01075 -3.05579 D18 2.17038 -0.00034 0.00029 -0.02039 -0.02011 2.15027 D19 -0.99242 -0.00029 0.00035 -0.01726 -0.01691 -1.00933 D20 2.01260 0.00010 -0.00021 0.01747 0.01726 2.02986 D21 -1.10779 0.00005 -0.00027 0.01434 0.01407 -1.09372 D22 -0.11776 -0.00005 -0.00001 0.01396 0.01395 -0.10381 D23 3.04504 -0.00010 -0.00007 0.01083 0.01075 3.05579 D24 -2.17037 0.00034 -0.00029 0.02039 0.02010 -2.15027 D25 0.99242 0.00029 -0.00035 0.01726 0.01691 1.00933 D26 0.02234 -0.00008 -0.00007 -0.00299 -0.00306 0.01927 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 -0.00307 -0.00010 0.00000 -0.00249 -0.00250 -0.00557 Item Value Threshold Converged? Maximum Force 0.001972 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025375 0.001800 NO RMS Displacement 0.008786 0.001200 NO Predicted change in Energy=-5.047853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987707 0.224041 -0.142694 2 1 0 -3.013615 1.312536 -0.138730 3 1 0 -3.914929 -0.281100 -0.401832 4 6 0 -0.553877 0.171048 0.514436 5 6 0 0.553879 -0.171044 -0.514440 6 1 0 -0.662760 1.260959 0.588374 7 1 0 -0.225519 -0.184308 1.501446 8 1 0 0.662760 -1.260955 -0.588380 9 1 0 0.225525 0.184316 -1.501449 10 6 0 1.878213 0.450549 -0.161377 11 6 0 2.987708 -0.224047 0.142695 12 1 0 1.899142 1.542210 -0.144934 13 1 0 3.013613 -1.312541 0.138724 14 1 0 3.914931 0.281090 0.401836 15 6 0 -1.878210 -0.450550 0.161379 16 1 0 -1.899137 -1.542212 0.144944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088810 0.000000 3 H 1.087226 1.849666 0.000000 4 C 2.521539 2.789253 3.512927 0.000000 5 C 3.582893 3.881904 4.471581 1.550076 0.000000 6 H 2.648592 2.461272 3.732969 1.097829 2.178771 7 H 3.240313 3.564295 4.152539 1.099220 2.161350 8 H 3.966077 4.510075 4.685100 2.178771 1.097829 9 H 3.488933 3.690787 4.309191 2.161351 1.099220 10 C 4.871225 4.967244 5.844110 2.539666 1.504956 11 C 5.998985 6.201304 6.924317 3.582892 2.521539 12 H 5.061509 4.918127 6.098678 2.886548 2.209413 13 H 6.201301 6.579931 7.025722 3.881904 2.789253 14 H 6.924318 7.025727 7.891049 4.471581 3.512927 15 C 1.333611 2.118415 2.119940 1.504956 2.539668 16 H 2.094605 3.077680 2.439832 2.209414 2.886551 6 7 8 9 10 6 H 0.000000 7 H 1.764561 0.000000 8 H 3.082500 2.513083 0.000000 9 H 2.513080 3.058873 1.764562 0.000000 10 C 2.770458 2.755669 2.142172 2.144307 0.000000 11 C 3.966080 3.488928 2.648591 3.240313 1.333611 12 H 2.679587 3.194624 3.095645 2.546567 1.091986 13 H 4.510079 3.690786 2.461270 3.564294 2.118415 14 H 4.685104 4.309184 3.732968 4.152539 2.119940 15 C 2.142173 2.144307 2.770456 2.755677 3.876450 16 H 3.095646 2.546566 2.679588 3.194635 4.281740 11 12 13 14 15 11 C 0.000000 12 H 2.094605 0.000000 13 H 1.088810 3.077680 0.000000 14 H 1.087226 2.439833 1.849666 0.000000 15 C 4.871223 4.281742 4.967241 5.844108 0.000000 16 H 5.061504 4.901491 4.918120 6.098673 1.091986 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 -2.988247 0.213364 -0.147694 2 1 0 -3.016693 1.301540 -0.171566 3 1 0 -3.914332 -0.300397 -0.393615 4 6 0 -0.554188 0.182861 0.510020 5 6 0 0.554188 -0.182856 -0.510023 6 1 0 -0.665601 1.274050 0.556081 7 1 0 -0.224836 -0.146368 1.505721 8 1 0 0.665600 -1.274046 -0.556088 9 1 0 0.224839 0.146377 -1.505724 10 6 0 1.877129 0.450645 -0.173277 11 6 0 2.988246 -0.213368 0.147695 12 1 0 1.895514 1.542415 -0.184767 13 1 0 3.016689 -1.301545 0.171561 14 1 0 3.914332 0.300389 0.393619 15 6 0 -1.877128 -0.450645 0.173280 16 1 0 -1.895511 -1.542416 0.184776 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0028732 1.3411278 1.3222686 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 211.5718830820 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) = -234.611681334 A.U. after 10 cycles Convg = 0.5098D-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 -0.000277246 -0.000057027 0.000120879 2 1 0.000071351 -0.000188844 -0.000046873 3 1 0.000230538 0.000049262 0.000101913 4 6 -0.000119762 -0.000545282 -0.000953023 5 6 0.000119872 0.000545252 0.000953203 6 1 0.000016695 -0.000017282 0.000093498 7 1 -0.000044060 0.000187416 0.000189962 8 1 -0.000016828 0.000017239 -0.000093536 9 1 0.000044058 -0.000187479 -0.000189901 10 6 -0.000288208 -0.000293305 -0.000191138 11 6 0.000277223 0.000057040 -0.000120910 12 1 0.000115655 -0.000134696 0.000179680 13 1 -0.000071331 0.000188819 0.000046854 14 1 -0.000230575 -0.000049244 -0.000101861 15 6 0.000288188 0.000293368 0.000190933 16 1 -0.000115568 0.000134765 -0.000179680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953203 RMS 0.000271999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000401253 RMS 0.000140553 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= 5.6645D-01 1.7755D-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 0.01707 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 0.12885 0.15547 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21300 0.21948 Eigenvalues --- 0.22000 0.22036 0.27197 0.31459 0.31890 Eigenvalues --- 0.35065 0.35327 0.35426 0.35485 0.36367 Eigenvalues --- 0.36430 0.36648 0.36712 0.36807 0.37321 Eigenvalues --- 0.62904 0.68197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.68480548D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50638 -0.50638 Iteration 1 RMS(Cart)= 0.01155533 RMS(Int)= 0.00004740 Iteration 2 RMS(Cart)= 0.00006679 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 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 R2 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R3 2.52016 -0.00016 -0.00120 0.00085 -0.00034 2.51982 R4 2.92922 -0.00040 -0.00275 -0.00031 -0.00306 2.92616 R5 2.07460 -0.00001 0.00085 -0.00039 0.00047 2.07506 R6 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R7 2.84395 -0.00031 -0.00293 0.00053 -0.00241 2.84155 R8 2.07460 -0.00001 0.00085 -0.00039 0.00047 2.07506 R9 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R10 2.84395 -0.00031 -0.00293 0.00053 -0.00241 2.84155 R11 2.52016 -0.00016 -0.00120 0.00085 -0.00034 2.51982 R12 2.06355 -0.00013 0.00030 -0.00042 -0.00013 2.06343 R13 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 R14 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R15 2.06355 -0.00013 0.00030 -0.00042 -0.00013 2.06343 A1 2.03203 0.00008 0.00136 -0.00014 0.00122 2.03325 A2 2.12311 -0.00002 -0.00082 0.00035 -0.00047 2.12264 A3 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A4 1.91207 -0.00003 0.00013 0.00043 0.00056 1.91262 A5 1.88723 -0.00004 0.00062 -0.00018 0.00044 1.88767 A6 1.96276 0.00033 0.00154 0.00218 0.00371 1.96648 A7 1.86513 -0.00006 -0.00263 -0.00139 -0.00402 1.86111 A8 1.91620 -0.00012 0.00066 -0.00113 -0.00048 1.91573 A9 1.91770 -0.00010 -0.00052 -0.00009 -0.00062 1.91708 A10 1.91207 -0.00003 0.00013 0.00043 0.00056 1.91262 A11 1.88723 -0.00004 0.00062 -0.00018 0.00044 1.88767 A12 1.96276 0.00033 0.00154 0.00219 0.00372 1.96648 A13 1.86513 -0.00006 -0.00263 -0.00139 -0.00402 1.86111 A14 1.91620 -0.00012 0.00066 -0.00112 -0.00047 1.91573 A15 1.91770 -0.00010 -0.00053 -0.00009 -0.00062 1.91708 A16 2.18543 0.00015 0.00006 0.00106 0.00111 2.18654 A17 2.01895 0.00009 0.00238 -0.00057 0.00180 2.02076 A18 2.07866 -0.00024 -0.00241 -0.00048 -0.00289 2.07577 A19 2.12311 -0.00002 -0.00082 0.00035 -0.00047 2.12264 A20 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A21 2.03203 0.00008 0.00136 -0.00014 0.00122 2.03325 A22 2.18543 0.00015 0.00005 0.00106 0.00111 2.18654 A23 2.07866 -0.00024 -0.00241 -0.00048 -0.00289 2.07577 A24 2.01895 0.00009 0.00238 -0.00058 0.00180 2.02076 D1 -0.01927 0.00006 0.00155 0.00222 0.00377 -0.01550 D2 3.14090 0.00005 -0.00017 0.00200 0.00184 -3.14045 D3 3.12858 0.00004 0.00299 -0.00012 0.00286 3.13145 D4 0.00557 0.00002 0.00126 -0.00034 0.00092 0.00649 D5 -3.14159 0.00000 0.00003 -0.00003 0.00000 -3.14159 D6 -1.11493 -0.00011 -0.00268 -0.00155 -0.00424 -1.11917 D7 1.00559 -0.00005 -0.00194 -0.00040 -0.00234 1.00325 D8 1.11494 0.00011 0.00274 0.00148 0.00423 1.11918 D9 -3.14159 0.00000 0.00003 -0.00003 0.00000 -3.14159 D10 -1.02106 0.00006 0.00077 0.00112 0.00189 -1.01917 D11 -1.00558 0.00005 0.00200 0.00033 0.00234 -1.00325 D12 1.02107 -0.00006 -0.00071 -0.00119 -0.00190 1.01917 D13 -3.14159 0.00000 0.00003 -0.00004 0.00000 -3.14159 D14 -2.02986 -0.00009 -0.00874 -0.01294 -0.02169 -2.05154 D15 1.09373 -0.00007 -0.00713 -0.01272 -0.01985 1.07388 D16 0.10381 0.00002 -0.00706 -0.01169 -0.01876 0.08506 D17 -3.05579 0.00003 -0.00545 -0.01148 -0.01692 -3.07271 D18 2.15027 -0.00019 -0.01018 -0.01410 -0.02428 2.12599 D19 -1.00933 -0.00017 -0.00856 -0.01389 -0.02245 -1.03178 D20 2.02986 0.00009 0.00874 0.01294 0.02169 2.05154 D21 -1.09372 0.00007 0.00712 0.01273 0.01985 -1.07387 D22 -0.10381 -0.00002 0.00706 0.01169 0.01875 -0.08506 D23 3.05579 -0.00003 0.00544 0.01148 0.01692 3.07271 D24 -2.15027 0.00019 0.01018 0.01410 0.02428 -2.12599 D25 1.00933 0.00017 0.00856 0.01389 0.02245 1.03178 D26 0.01927 -0.00006 -0.00155 -0.00222 -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 0.00034 -0.00092 -0.00649 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031649 0.001800 NO RMS Displacement 0.011548 0.001200 NO Predicted change in Energy=-1.671076D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993557 0.224619 -0.138260 2 1 0 -3.023120 1.312690 -0.126573 3 1 0 -3.919426 -0.282840 -0.395882 4 6 0 -0.557404 0.174635 0.508164 5 6 0 0.557406 -0.174635 -0.508164 6 1 0 -0.666233 1.265273 0.574790 7 1 0 -0.236043 -0.170940 1.501526 8 1 0 0.666233 -1.265273 -0.574791 9 1 0 0.236045 0.170942 -1.501525 10 6 0 1.879814 0.447621 -0.154482 11 6 0 2.993560 -0.224622 0.138259 12 1 0 1.899224 1.539051 -0.128192 13 1 0 3.023122 -1.312692 0.126569 14 1 0 3.919428 0.282837 0.395883 15 6 0 -1.879812 -0.447622 0.154482 16 1 0 -1.899220 -1.539053 0.128196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088535 0.000000 3 H 1.086792 1.849759 0.000000 4 C 2.520953 2.788873 3.511377 0.000000 5 C 3.592433 3.895884 4.479547 1.548455 0.000000 6 H 2.647232 2.459486 3.731236 1.098077 2.177939 7 H 3.232530 3.552416 4.144875 1.099756 2.160654 8 H 3.975475 4.523064 4.693128 2.177939 1.098077 9 H 3.505953 3.717020 4.323923 2.160654 1.099756 10 C 4.878498 4.978743 5.850046 2.540405 1.503681 11 C 6.010312 6.215617 6.933835 3.592434 2.520953 12 H 5.066274 4.927546 6.103083 2.881250 2.209429 13 H 6.215617 6.596495 7.037934 3.895886 2.788873 14 H 6.933835 7.037935 7.899020 4.479547 3.511378 15 C 1.333430 2.117745 2.118981 1.503681 2.540404 16 H 2.092633 3.075791 2.435972 2.209428 2.881250 6 7 8 9 10 6 H 0.000000 7 H 1.762558 0.000000 8 H 3.082315 2.514510 0.000000 9 H 2.514509 3.059096 1.762558 0.000000 10 C 2.771778 2.757142 2.140898 2.143141 0.000000 11 C 3.975479 3.505954 2.647234 3.232530 1.333430 12 H 2.674081 3.184245 3.095796 2.554198 1.091920 13 H 4.523068 3.717023 2.459488 3.552415 2.117745 14 H 4.693131 4.323922 3.731237 4.144874 2.118981 15 C 2.140897 2.143141 2.771775 2.757143 3.877075 16 H 3.095795 2.554198 2.674079 3.184248 4.278771 11 12 13 14 15 11 C 0.000000 12 H 2.092632 0.000000 13 H 1.088535 3.075791 0.000000 14 H 1.086792 2.435971 1.849759 0.000000 15 C 4.878498 4.278771 4.978743 5.850045 0.000000 16 H 5.066273 4.895777 4.927544 6.103082 1.091920 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994245 0.207750 -0.149324 2 1 0 -3.027244 1.294880 -0.193683 3 1 0 -3.918492 -0.315223 -0.380372 4 6 0 -0.557982 0.198813 0.498556 5 6 0 0.557982 -0.198812 -0.498556 6 1 0 -0.670259 1.291086 0.508940 7 1 0 -0.235587 -0.094131 1.508362 8 1 0 0.670256 -1.291085 -0.508941 9 1 0 0.235587 0.094134 -1.508361 10 6 0 1.878399 0.445004 -0.177530 11 6 0 2.994245 -0.207752 0.149323 12 1 0 1.894360 1.536396 -0.207484 13 1 0 3.027244 -1.294881 0.193679 14 1 0 3.918492 0.315221 0.380372 15 6 0 -1.878398 -0.445004 0.177531 16 1 0 -1.894358 -1.536396 0.207488 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1687282 1.3376249 1.3179308 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 211.5521047087 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) = -234.611703528 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 -0.000037037 0.000157815 0.000070818 2 1 -0.000049812 -0.000000177 -0.000031195 3 1 -0.000039603 -0.000000517 0.000022627 4 6 0.000342437 0.000225654 0.000257923 5 6 -0.000342348 -0.000225541 -0.000257968 6 1 -0.000024357 -0.000067073 -0.000082324 7 1 -0.000067245 0.000007216 -0.000050880 8 1 0.000024491 0.000067134 0.000082340 9 1 0.000067153 -0.000007230 0.000050806 10 6 0.000197111 0.000254632 0.000144009 11 6 0.000037087 -0.000157906 -0.000070808 12 1 -0.000116186 -0.000030469 0.000013061 13 1 0.000049802 0.000000207 0.000031230 14 1 0.000039642 0.000000516 -0.000022676 15 6 -0.000197261 -0.000254648 -0.000143880 16 1 0.000116126 0.000030387 -0.000013083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342437 RMS 0.000133787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000238872 RMS 0.000066190 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= 7.36D-02 DXNew= 5.6645D-01 2.2079D-01 Trust test= 1.33D+00 RLast= 7.36D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00318 0.00648 0.01694 0.01703 Eigenvalues --- 0.03132 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04032 0.05394 0.05426 0.09189 0.09334 Eigenvalues --- 0.12841 0.12914 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16907 0.21809 0.21943 Eigenvalues --- 0.22000 0.22046 0.27220 0.31459 0.33740 Eigenvalues --- 0.35301 0.35327 0.35426 0.35879 0.36367 Eigenvalues --- 0.36539 0.36648 0.36762 0.36807 0.37489 Eigenvalues --- 0.62904 0.69698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.48523208D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37278 -0.49903 0.12625 Iteration 1 RMS(Cart)= 0.00633826 RMS(Int)= 0.00001343 Iteration 2 RMS(Cart)= 0.00001979 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R2 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R3 2.51982 0.00017 0.00017 -0.00003 0.00014 2.51996 R4 2.92616 0.00000 -0.00046 -0.00039 -0.00084 2.92532 R5 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R6 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R7 2.84155 0.00024 -0.00017 0.00038 0.00021 2.84176 R8 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R9 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R10 2.84155 0.00024 -0.00017 0.00038 0.00021 2.84176 R11 2.51982 0.00017 0.00017 -0.00003 0.00014 2.51996 R12 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R13 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R15 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 A1 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 A2 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A3 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A4 1.91262 0.00002 0.00018 0.00014 0.00032 1.91294 A5 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A6 1.96648 -0.00004 0.00100 -0.00077 0.00023 1.96671 A7 1.86111 0.00002 -0.00084 0.00067 -0.00017 1.86094 A8 1.91573 -0.00001 -0.00034 0.00008 -0.00026 1.91546 A9 1.91708 -0.00001 -0.00010 -0.00045 -0.00055 1.91653 A10 1.91262 0.00002 0.00018 0.00014 0.00032 1.91294 A11 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A12 1.96648 -0.00004 0.00100 -0.00077 0.00023 1.96671 A13 1.86111 0.00002 -0.00084 0.00067 -0.00017 1.86094 A14 1.91573 -0.00001 -0.00034 0.00008 -0.00026 1.91546 A15 1.91708 -0.00001 -0.00010 -0.00045 -0.00055 1.91653 A16 2.18654 0.00000 0.00040 -0.00029 0.00011 2.18666 A17 2.02076 -0.00011 0.00008 -0.00035 -0.00028 2.02048 A18 2.07577 0.00011 -0.00048 0.00067 0.00019 2.07597 A19 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A20 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A21 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 A22 2.18654 0.00000 0.00040 -0.00029 0.00011 2.18666 A23 2.07577 0.00011 -0.00048 0.00067 0.00019 2.07597 A24 2.02076 -0.00011 0.00008 -0.00035 -0.00028 2.02048 D1 -0.01550 0.00003 0.00102 0.00117 0.00219 -0.01331 D2 -3.14045 0.00000 0.00073 -0.00089 -0.00016 -3.14061 D3 3.13145 0.00003 0.00032 0.00240 0.00272 3.13416 D4 0.00649 0.00001 0.00003 0.00034 0.00037 0.00687 D5 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D6 -1.11917 0.00005 -0.00091 0.00111 0.00020 -1.11897 D7 1.00325 0.00003 -0.00039 0.00034 -0.00005 1.00320 D8 1.11918 -0.00005 0.00089 -0.00109 -0.00020 1.11898 D9 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D10 -1.01917 -0.00003 0.00051 -0.00076 -0.00025 -1.01942 D11 -1.00325 -0.00003 0.00037 -0.00032 0.00005 -1.00319 D12 1.01917 0.00003 -0.00053 0.00079 0.00026 1.01943 D13 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D14 -2.05154 -0.00005 -0.00590 -0.00652 -0.01243 -2.06397 D15 1.07388 -0.00003 -0.00562 -0.00452 -0.01014 1.06373 D16 0.08506 -0.00005 -0.00523 -0.00682 -0.01205 0.07301 D17 -3.07271 -0.00003 -0.00495 -0.00481 -0.00976 -3.08247 D18 2.12599 -0.00004 -0.00651 -0.00622 -0.01274 2.11325 D19 -1.03178 -0.00002 -0.00623 -0.00422 -0.01045 -1.04223 D20 2.05154 0.00005 0.00590 0.00652 0.01243 2.06397 D21 -1.07387 0.00003 0.00562 0.00451 0.01014 -1.06374 D22 -0.08506 0.00005 0.00523 0.00682 0.01205 -0.07301 D23 3.07271 0.00003 0.00495 0.00481 0.00976 3.08247 D24 -2.12599 0.00004 0.00651 0.00622 0.01274 -2.11325 D25 1.03178 0.00002 0.00623 0.00422 0.01045 1.04223 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 0.016732 0.001800 NO RMS Displacement 0.006336 0.001200 NO Predicted change in Energy=-2.593417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996648 0.225103 -0.136185 2 1 0 -3.028784 1.313016 -0.119677 3 1 0 -3.922204 -0.283441 -0.392750 4 6 0 -0.558906 0.177114 0.505309 5 6 0 0.558908 -0.177109 -0.505311 6 1 0 -0.667759 1.268033 0.566852 7 1 0 -0.241571 -0.164120 1.501506 8 1 0 0.667757 -1.268028 -0.566858 9 1 0 0.241576 0.164130 -1.501507 10 6 0 1.880586 0.446163 -0.150217 11 6 0 2.996649 -0.225110 0.136186 12 1 0 1.897675 1.537495 -0.119338 13 1 0 3.028781 -1.313023 0.119673 14 1 0 3.922207 0.283430 0.392753 15 6 0 -1.880582 -0.446165 0.150220 16 1 0 -1.897667 -1.537497 0.119344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088513 0.000000 3 H 1.086782 1.849714 0.000000 4 C 2.521191 2.789476 3.511466 0.000000 5 C 3.597222 3.903937 4.483786 1.548010 0.000000 6 H 2.646826 2.459225 3.730860 1.098062 2.177770 7 H 3.228618 3.546649 4.141195 1.099795 2.160613 8 H 3.980300 4.530582 4.697602 2.177770 1.098062 9 H 3.514814 3.731575 4.332057 2.160614 1.099795 10 C 4.882262 4.985407 5.853505 2.540320 1.503793 11 C 6.016352 6.223917 6.939287 3.597223 2.521191 12 H 5.067253 4.931571 6.104224 2.876736 2.209330 13 H 6.223914 6.606623 7.045482 3.903937 2.789477 14 H 6.939289 7.045488 7.903995 4.483787 3.511466 15 C 1.333504 2.118001 2.118847 1.503793 2.540320 16 H 2.092801 3.076033 2.435908 2.209330 2.876735 6 7 8 9 10 6 H 0.000000 7 H 1.762463 0.000000 8 H 3.082289 2.514681 0.000000 9 H 2.514677 3.059291 1.762463 0.000000 10 C 2.771953 2.757569 2.140793 2.142867 0.000000 11 C 3.980306 3.514810 2.646826 3.228618 1.333504 12 H 2.669254 3.177893 3.095793 2.557183 1.091902 13 H 4.530588 3.731574 2.459225 3.546649 2.118001 14 H 4.697610 4.332053 3.730860 4.141195 2.118847 15 C 2.140794 2.142867 2.771947 2.757574 3.877228 16 H 3.095793 2.557183 2.669248 3.177900 4.275835 11 12 13 14 15 11 C 0.000000 12 H 2.092801 0.000000 13 H 1.088513 3.076033 0.000000 14 H 1.086782 2.435908 1.849714 0.000000 15 C 4.882259 4.275838 4.985402 5.853503 0.000000 16 H 5.067245 4.890517 4.931560 6.104216 1.091902 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 -2.997450 0.204699 -0.150063 2 1 0 -3.033595 1.291242 -0.204623 3 1 0 -3.921109 -0.322917 -0.372709 4 6 0 -0.559588 0.207674 0.492765 5 6 0 0.559588 -0.207668 -0.492767 6 1 0 -0.672464 1.299875 0.482960 7 1 0 -0.241062 -0.066611 1.509061 8 1 0 0.672459 -1.299870 -0.482966 9 1 0 0.241064 0.066622 -1.509063 10 6 0 1.878938 0.442322 -0.179364 11 6 0 2.997449 -0.204705 0.150063 12 1 0 1.892003 1.533396 -0.219815 13 1 0 3.033590 -1.291248 0.204619 14 1 0 3.921110 0.322907 0.372712 15 6 0 -1.878936 -0.442322 0.179366 16 1 0 -1.891997 -1.533397 0.219821 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2455338 1.3358247 1.3156276 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 211.5177811682 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) = -234.611708799 A.U. after 8 cycles Convg = 0.7058D-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 0.000030548 0.000050715 0.000068144 2 1 -0.000025784 0.000005734 -0.000022259 3 1 -0.000044492 0.000006730 -0.000021910 4 6 0.000195335 0.000192704 0.000231706 5 6 -0.000195356 -0.000192782 -0.000231647 6 1 -0.000016478 -0.000051400 -0.000060387 7 1 -0.000034666 -0.000013011 -0.000056467 8 1 0.000016498 0.000051391 0.000060379 9 1 0.000034660 0.000012974 0.000056482 10 6 0.000238205 0.000136360 0.000049825 11 6 -0.000030565 -0.000050712 -0.000068198 12 1 -0.000085339 -0.000017018 0.000003011 13 1 0.000025774 -0.000005734 0.000022265 14 1 0.000044477 -0.000006734 0.000021950 15 6 -0.000238174 -0.000136238 -0.000049904 16 1 0.000085358 0.000017021 -0.000002989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238205 RMS 0.000099443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000205658 RMS 0.000048585 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= 5.6645D-01 1.1873D-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 --- 0.03145 0.03198 0.03198 0.03297 0.04026 Eigenvalues --- 0.04029 0.05347 0.05392 0.09189 0.09338 Eigenvalues --- 0.12843 0.12914 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16212 0.21787 0.21943 Eigenvalues --- 0.22000 0.22075 0.27550 0.31459 0.32627 Eigenvalues --- 0.35127 0.35327 0.35426 0.35462 0.36367 Eigenvalues --- 0.36418 0.36648 0.36708 0.36807 0.37810 Eigenvalues --- 0.62904 0.68559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.51977802D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49912 -0.45128 -0.16125 0.11341 Iteration 1 RMS(Cart)= 0.00312834 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000457 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 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R2 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R3 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R4 2.92532 0.00009 0.00005 0.00009 0.00014 2.92545 R5 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R6 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R7 2.84176 0.00021 0.00065 0.00014 0.00078 2.84254 R8 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R9 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R10 2.84176 0.00021 0.00065 0.00014 0.00078 2.84254 R11 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R12 2.06340 -0.00002 -0.00009 0.00002 -0.00006 2.06333 R13 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R14 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R15 2.06340 -0.00002 -0.00009 0.00002 -0.00006 2.06333 A1 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 A2 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A3 2.12696 0.00002 -0.00008 0.00013 0.00006 2.12702 A4 1.91294 0.00001 0.00016 -0.00003 0.00013 1.91307 A5 1.88810 0.00000 0.00010 0.00009 0.00019 1.88828 A6 1.96671 -0.00001 -0.00005 -0.00011 -0.00016 1.96655 A7 1.86094 0.00003 0.00031 0.00025 0.00056 1.86150 A8 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A9 1.91653 -0.00001 -0.00019 -0.00025 -0.00044 1.91609 A10 1.91294 0.00001 0.00016 -0.00003 0.00013 1.91307 A11 1.88810 0.00000 0.00010 0.00009 0.00019 1.88828 A12 1.96671 -0.00001 -0.00005 -0.00011 -0.00016 1.96655 A13 1.86094 0.00003 0.00031 0.00025 0.00056 1.86150 A14 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A15 1.91653 -0.00001 -0.00019 -0.00025 -0.00044 1.91609 A16 2.18666 0.00000 0.00010 -0.00010 -0.00001 2.18665 A17 2.02048 -0.00008 -0.00058 -0.00005 -0.00064 2.01985 A18 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A19 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A20 2.12696 0.00002 -0.00008 0.00013 0.00006 2.12702 A21 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 A22 2.18666 0.00000 0.00010 -0.00010 -0.00001 2.18665 A23 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A24 2.02048 -0.00008 -0.00058 -0.00005 -0.00064 2.01985 D1 -0.01331 0.00001 0.00093 -0.00016 0.00077 -0.01254 D2 -3.14061 0.00002 0.00005 0.00079 0.00084 -3.13977 D3 3.13416 -0.00002 0.00082 -0.00101 -0.00018 3.13398 D4 0.00687 -0.00001 -0.00005 -0.00006 -0.00011 0.00675 D5 -3.14159 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D6 -1.11897 0.00004 0.00050 0.00033 0.00083 -1.11814 D7 1.00320 0.00002 0.00030 0.00001 0.00031 1.00351 D8 1.11898 -0.00004 -0.00051 -0.00033 -0.00084 1.11814 D9 -3.14159 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D10 -1.01942 -0.00002 -0.00021 -0.00032 -0.00053 -1.01995 D11 -1.00319 -0.00002 -0.00031 -0.00001 -0.00032 -1.00351 D12 1.01943 0.00002 0.00020 0.00032 0.00052 1.01995 D13 -3.14159 0.00000 0.00000 0.00000 -0.00001 -3.14159 D14 -2.06397 -0.00001 -0.00528 -0.00051 -0.00579 -2.06976 D15 1.06373 -0.00002 -0.00442 -0.00143 -0.00585 1.05789 D16 0.07301 -0.00002 -0.00533 -0.00058 -0.00590 0.06711 D17 -3.08247 -0.00003 -0.00446 -0.00150 -0.00596 -3.08843 D18 2.11325 0.00000 -0.00524 -0.00038 -0.00562 2.10764 D19 -1.04223 -0.00001 -0.00437 -0.00130 -0.00567 -1.04790 D20 2.06397 0.00001 0.00528 0.00051 0.00579 2.06976 D21 -1.06374 0.00002 0.00441 0.00144 0.00585 -1.05789 D22 -0.07301 0.00002 0.00533 0.00057 0.00590 -0.06711 D23 3.08247 0.00003 0.00446 0.00150 0.00596 3.08843 D24 -2.11325 0.00000 0.00524 0.00038 0.00562 -2.10764 D25 1.04223 0.00001 0.00437 0.00130 0.00567 1.04790 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 0.008249 0.001800 NO RMS Displacement 0.003128 0.001200 NO Predicted change in Energy=-7.894551D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998329 0.225322 -0.134833 2 1 0 -3.031722 1.313156 -0.116119 3 1 0 -3.923608 -0.283548 -0.392020 4 6 0 -0.559517 0.178531 0.504189 5 6 0 0.559519 -0.178532 -0.504189 6 1 0 -0.668406 1.269513 0.562783 7 1 0 -0.243996 -0.160762 1.501529 8 1 0 0.668408 -1.269514 -0.562783 9 1 0 0.243997 0.160761 -1.501529 10 6 0 1.881209 0.445461 -0.148651 11 6 0 2.998331 -0.225323 0.134833 12 1 0 1.896403 1.536704 -0.114978 13 1 0 3.031724 -1.313157 0.116119 14 1 0 3.923610 0.283547 0.392020 15 6 0 -1.881207 -0.445462 0.148651 16 1 0 -1.896401 -1.536705 0.114979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088508 0.000000 3 H 1.086846 1.849606 0.000000 4 C 2.521575 2.789974 3.511953 0.000000 5 C 3.599695 3.908036 4.485759 1.548084 0.000000 6 H 2.646799 2.459284 3.730950 1.097967 2.177858 7 H 3.226933 3.544099 4.140066 1.099709 2.160754 8 H 3.982792 4.534386 4.699776 2.177858 1.097967 9 H 3.519191 3.738678 4.335591 2.160754 1.099709 10 C 4.884521 4.989073 5.855475 2.540590 1.504207 11 C 6.019612 6.228277 6.942204 3.599695 2.521575 12 H 5.067398 4.933193 6.104309 2.873943 2.209248 13 H 6.228277 6.611871 7.049464 3.908036 2.789974 14 H 6.942204 7.049464 7.906651 4.485759 3.511953 15 C 1.333520 2.118142 2.118948 1.504207 2.540590 16 H 2.093177 3.076373 2.436599 2.209248 2.873943 6 7 8 9 10 6 H 0.000000 7 H 1.762684 0.000000 8 H 3.082309 2.514597 0.000000 9 H 2.514596 3.059390 1.762684 0.000000 10 C 2.772317 2.758096 2.140919 2.142847 0.000000 11 C 3.982792 3.519191 2.646799 3.226933 1.333520 12 H 2.666270 3.174239 3.095701 2.558551 1.091868 13 H 4.534386 3.738678 2.459284 3.544099 2.118142 14 H 4.699776 4.335591 3.730950 4.140066 2.118948 15 C 2.140918 2.142847 2.772316 2.758096 3.877875 16 H 3.095700 2.558551 2.666270 3.174239 4.274204 11 12 13 14 15 11 C 0.000000 12 H 2.093177 0.000000 13 H 1.088508 3.076372 0.000000 14 H 1.086846 2.436599 1.849606 0.000000 15 C 4.884521 4.274204 4.989073 5.855474 0.000000 16 H 5.067398 4.887135 4.933193 6.104309 1.091868 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 -0.150325 2 1 0 -3.036875 1.289386 -0.209965 3 1 0 -3.922394 -0.326553 -0.370096 4 6 0 -0.560300 0.212148 0.490100 5 6 0 0.560300 -0.212148 -0.490100 6 1 0 -0.673512 1.304078 0.470020 7 1 0 -0.243597 -0.053219 1.509237 8 1 0 0.673512 -1.304078 -0.470020 9 1 0 0.243597 0.053220 -1.509237 10 6 0 1.879455 0.441044 -0.180570 11 6 0 2.999176 -0.203167 0.150325 12 1 0 1.890328 1.531932 -0.225540 13 1 0 3.036875 -1.289386 0.209964 14 1 0 3.922394 0.326553 0.370096 15 6 0 -1.879455 -0.441044 0.180570 16 1 0 -1.890327 -1.531932 0.225541 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773327 1.3347690 1.3143449 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 211.4859799495 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 = 0.4424D-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 0.000015231 -0.000013612 -0.000005732 2 1 -0.000002504 0.000005687 0.000005325 3 1 -0.000009786 0.000007587 0.000010137 4 6 0.000016126 0.000016382 0.000036352 5 6 -0.000016130 -0.000016372 -0.000036390 6 1 -0.000000869 -0.000003854 -0.000009008 7 1 0.000008565 0.000003765 -0.000002174 8 1 0.000000880 0.000003869 0.000009014 9 1 -0.000008578 -0.000003773 0.000002167 10 6 0.000023146 -0.000006447 0.000028069 11 6 -0.000015225 0.000013607 0.000005764 12 1 -0.000008860 0.000001385 -0.000017426 13 1 0.000002509 -0.000005688 -0.000005337 14 1 0.000009794 -0.000007588 -0.000010155 15 6 -0.000023151 0.000006443 -0.000028012 16 1 0.000008852 -0.000001390 0.000017405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036390 RMS 0.000013786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015436 RMS 0.000006687 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= 5.6645D-01 6.0975D-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 0.14592 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16091 0.21620 0.21944 Eigenvalues --- 0.22000 0.22055 0.27296 0.30118 0.31459 Eigenvalues --- 0.35064 0.35327 0.35425 0.35426 0.36367 Eigenvalues --- 0.36422 0.36648 0.36708 0.36807 0.37866 Eigenvalues --- 0.62904 0.68094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.25920926D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90406 0.19759 -0.13697 0.03121 0.00410 Iteration 1 RMS(Cart)= 0.00009071 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 2.05698 0.00000 0.00002 -0.00001 0.00001 2.05699 R2 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R3 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R4 2.92545 0.00000 0.00003 0.00000 0.00003 2.92549 R5 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R6 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R7 2.84254 0.00001 0.00006 0.00002 0.00007 2.84261 R8 2.07486 -0.00001 -0.00001 -0.00002 -0.00003 2.07483 R9 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R10 2.84254 0.00001 0.00006 0.00002 0.00007 2.84261 R11 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.05698 0.00000 0.00002 -0.00001 0.00001 2.05699 R14 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R15 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 A1 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A2 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A3 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A4 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A5 1.88828 0.00000 0.00001 -0.00002 -0.00001 1.88827 A6 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A7 1.86150 0.00000 0.00009 0.00000 0.00009 1.86159 A8 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A9 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A10 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A11 1.88828 0.00000 0.00001 -0.00002 -0.00001 1.88827 A12 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A13 1.86150 0.00000 0.00009 0.00000 0.00009 1.86159 A14 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A15 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A16 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A17 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A18 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A19 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A20 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A21 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A22 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A23 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A24 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 D1 -0.01254 0.00000 0.00000 -0.00005 -0.00005 -0.01259 D2 -3.13977 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 D3 3.13398 0.00001 0.00017 0.00004 0.00021 3.13420 D4 0.00675 0.00000 0.00001 0.00000 0.00000 0.00675 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.11814 0.00000 0.00011 -0.00002 0.00009 -1.11805 D7 1.00351 0.00001 0.00006 0.00005 0.00012 1.00362 D8 1.11814 0.00000 -0.00011 0.00002 -0.00009 1.11805 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.01995 0.00000 -0.00005 0.00007 0.00003 -1.01992 D11 -1.00351 -0.00001 -0.00006 -0.00005 -0.00012 -1.00362 D12 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -2.06976 0.00000 0.00013 -0.00004 0.00009 -2.06967 D15 1.05789 0.00000 0.00029 0.00001 0.00030 1.05818 D16 0.06711 -0.00001 0.00006 -0.00008 -0.00002 0.06709 D17 -3.08843 0.00000 0.00022 -0.00003 0.00019 -3.08824 D18 2.10764 0.00000 0.00018 -0.00006 0.00012 2.10776 D19 -1.04790 0.00001 0.00034 -0.00002 0.00033 -1.04757 D20 2.06976 0.00000 -0.00013 0.00004 -0.00009 2.06967 D21 -1.05789 0.00000 -0.00029 -0.00001 -0.00030 -1.05818 D22 -0.06711 0.00001 -0.00006 0.00008 0.00002 -0.06709 D23 3.08843 0.00000 -0.00022 0.00003 -0.00019 3.08824 D24 -2.10764 0.00000 -0.00018 0.00006 -0.00012 -2.10776 D25 1.04790 -0.00001 -0.00034 0.00002 -0.00033 1.04757 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 0.000268 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-1.694920D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5481 -DE/DX = 0.0 ! ! R5 R(4,6) 1.098 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5042 -DE/DX = 0.0 ! ! R8 R(5,8) 1.098 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0997 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5042 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3335 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0919 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0868 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4789 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.6515 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.869 -DE/DX = 0.0 ! ! A4 A(5,4,6) 109.6108 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.1906 -DE/DX = 0.0 ! ! A6 A(5,4,15) 112.675 -DE/DX = 0.0 ! ! A7 A(6,4,7) 106.6559 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.7348 -DE/DX = 0.0 ! ! A9 A(7,4,15) 109.7838 -DE/DX = 0.0 ! ! A10 A(4,5,8) 109.6108 -DE/DX = 0.0 ! ! A11 A(4,5,9) 108.1906 -DE/DX = 0.0 ! ! A12 A(4,5,10) 112.675 -DE/DX = 0.0 ! ! A13 A(8,5,9) 106.6559 -DE/DX = 0.0 ! ! A14 A(8,5,10) 109.7348 -DE/DX = 0.0 ! ! A15 A(9,5,10) 109.7838 -DE/DX = 0.0 ! ! A16 A(5,10,11) 125.2858 -DE/DX = 0.0 ! ! A17 A(5,10,12) 115.7287 -DE/DX = 0.0 ! ! A18 A(11,10,12) 118.9808 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.6515 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.869 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.4789 -DE/DX = 0.0 ! ! A22 A(1,15,4) 125.2858 -DE/DX = 0.0 ! ! A23 A(1,15,16) 118.9808 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.7287 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -0.7187 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -179.8958 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 179.5641 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.387 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) 180.0 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -64.0645 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) 57.4968 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) 64.0645 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) 180.0 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) -58.4387 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) -57.4968 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) 58.4387 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) 180.0 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) -118.5885 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) 60.6124 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 3.845 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -176.954 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) 120.7587 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) -60.0404 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) 118.5885 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) -60.6124 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) -3.845 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) 176.9541 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) -120.7587 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) 60.0404 -DE/DX = 0.0 ! ! D26 D(5,10,11,13) 0.7187 -DE/DX = 0.0 ! ! D27 D(5,10,11,14) -179.5641 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) 179.8958 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) -0.387 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998329 0.225322 -0.134833 2 1 0 -3.031722 1.313156 -0.116119 3 1 0 -3.923608 -0.283548 -0.392020 4 6 0 -0.559517 0.178531 0.504189 5 6 0 0.559519 -0.178532 -0.504189 6 1 0 -0.668406 1.269513 0.562783 7 1 0 -0.243996 -0.160762 1.501529 8 1 0 0.668408 -1.269514 -0.562783 9 1 0 0.243997 0.160761 -1.501529 10 6 0 1.881209 0.445461 -0.148651 11 6 0 2.998331 -0.225323 0.134833 12 1 0 1.896403 1.536704 -0.114978 13 1 0 3.031724 -1.313157 0.116119 14 1 0 3.923610 0.283547 0.392020 15 6 0 -1.881207 -0.445462 0.148651 16 1 0 -1.896401 -1.536705 0.114979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088508 0.000000 3 H 1.086846 1.849606 0.000000 4 C 2.521575 2.789974 3.511953 0.000000 5 C 3.599695 3.908036 4.485759 1.548084 0.000000 6 H 2.646799 2.459284 3.730950 1.097967 2.177858 7 H 3.226933 3.544099 4.140066 1.099709 2.160754 8 H 3.982792 4.534386 4.699776 2.177858 1.097967 9 H 3.519191 3.738678 4.335591 2.160754 1.099709 10 C 4.884521 4.989073 5.855475 2.540590 1.504207 11 C 6.019612 6.228277 6.942204 3.599695 2.521575 12 H 5.067398 4.933193 6.104309 2.873943 2.209248 13 H 6.228277 6.611871 7.049464 3.908036 2.789974 14 H 6.942204 7.049464 7.906651 4.485759 3.511953 15 C 1.333520 2.118142 2.118948 1.504207 2.540590 16 H 2.093177 3.076373 2.436599 2.209248 2.873943 6 7 8 9 10 6 H 0.000000 7 H 1.762684 0.000000 8 H 3.082309 2.514597 0.000000 9 H 2.514596 3.059390 1.762684 0.000000 10 C 2.772317 2.758096 2.140919 2.142847 0.000000 11 C 3.982792 3.519191 2.646799 3.226933 1.333520 12 H 2.666270 3.174239 3.095701 2.558551 1.091868 13 H 4.534386 3.738678 2.459284 3.544099 2.118142 14 H 4.699776 4.335591 3.730950 4.140066 2.118948 15 C 2.140918 2.142847 2.772316 2.758096 3.877875 16 H 3.095700 2.558551 2.666270 3.174239 4.274204 11 12 13 14 15 11 C 0.000000 12 H 2.093177 0.000000 13 H 1.088508 3.076372 0.000000 14 H 1.086846 2.436599 1.849606 0.000000 15 C 4.884521 4.274204 4.989073 5.855474 0.000000 16 H 5.067398 4.887135 4.933193 6.104309 1.091868 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 -0.150325 2 1 0 -3.036875 1.289386 -0.209965 3 1 0 -3.922394 -0.326553 -0.370096 4 6 0 -0.560300 0.212148 0.490100 5 6 0 0.560300 -0.212148 -0.490100 6 1 0 -0.673512 1.304078 0.470020 7 1 0 -0.243597 -0.053219 1.509237 8 1 0 0.673512 -1.304078 -0.470020 9 1 0 0.243597 0.053220 -1.509237 10 6 0 1.879455 0.441044 -0.180570 11 6 0 2.999176 -0.203167 0.150325 12 1 0 1.890328 1.531932 -0.225540 13 1 0 3.036875 -1.289386 0.209964 14 1 0 3.922394 0.326553 0.370096 15 6 0 -1.879455 -0.441044 0.180570 16 1 0 -1.890327 -1.531932 0.225541 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773327 1.3347690 1.3143449 ********************************************************************** 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 0.368717 0.365379 -0.032343 -0.001595 -0.006775 2 H 0.368717 0.574892 -0.043773 -0.012413 0.000191 0.007093 3 H 0.365379 -0.043773 0.568439 0.004904 -0.000103 0.000054 4 C -0.032343 -0.012413 0.004904 5.054533 0.351928 0.367802 5 C -0.001595 0.000191 -0.000103 0.351928 5.054533 -0.038447 6 H -0.006775 0.007093 0.000054 0.367802 -0.038447 0.597702 7 H 0.000816 0.000154 -0.000207 0.363104 -0.044004 -0.035495 8 H 0.000082 0.000020 0.000005 -0.038447 0.367802 0.005350 9 H 0.001651 0.000066 -0.000051 -0.044004 0.363104 -0.004591 10 C -0.000045 -0.000008 0.000002 -0.041030 0.388362 -0.002065 11 C -0.000001 0.000000 0.000000 -0.001595 -0.032343 0.000082 12 H 0.000000 0.000000 0.000000 -0.002107 -0.056899 0.004042 13 H 0.000000 0.000000 0.000000 0.000191 -0.012413 0.000020 14 H 0.000000 0.000000 0.000000 -0.000103 0.004904 0.000005 15 C 0.684987 -0.035268 -0.024702 0.388362 -0.041030 -0.037947 16 H -0.047489 0.006120 -0.008201 -0.056899 -0.002107 0.005400 7 8 9 10 11 12 1 C 0.000816 0.000082 0.001651 -0.000045 -0.000001 0.000000 2 H 0.000154 0.000020 0.000066 -0.000008 0.000000 0.000000 3 H -0.000207 0.000005 -0.000051 0.000002 0.000000 0.000000 4 C 0.363104 -0.038447 -0.044004 -0.041030 -0.001595 -0.002107 5 C -0.044004 0.367802 0.363104 0.388362 -0.032343 -0.056899 6 H -0.035495 0.005350 -0.004591 -0.002065 0.000082 0.004042 7 H 0.596271 -0.004591 0.006301 0.000502 0.001651 -0.000168 8 H -0.004591 0.597702 -0.035495 -0.037947 -0.006775 0.005400 9 H 0.006301 -0.035495 0.596271 -0.032391 0.000816 -0.001951 10 C 0.000502 -0.037947 -0.032391 4.770391 0.684987 0.367101 11 C 0.001651 -0.006775 0.000816 0.684987 5.007051 -0.047489 12 H -0.000168 0.005400 -0.001951 0.367101 -0.047489 0.610144 13 H 0.000066 0.007093 0.000154 -0.035268 0.368717 0.006120 14 H -0.000051 0.000054 -0.000207 -0.024702 0.365379 -0.008201 15 C -0.032391 -0.002065 0.000502 0.003959 -0.000045 0.000030 16 H -0.001951 0.004042 -0.000168 0.000030 0.000000 0.000006 13 14 15 16 1 C 0.000000 0.000000 0.684987 -0.047489 2 H 0.000000 0.000000 -0.035268 0.006120 3 H 0.000000 0.000000 -0.024702 -0.008201 4 C 0.000191 -0.000103 0.388362 -0.056899 5 C -0.012413 0.004904 -0.041030 -0.002107 6 H 0.000020 0.000005 -0.037947 0.005400 7 H 0.000066 -0.000051 -0.032391 -0.001951 8 H 0.007093 0.000054 -0.002065 0.004042 9 H 0.000154 -0.000207 0.000502 -0.000168 10 C -0.035268 -0.024702 0.003959 0.000030 11 C 0.368717 0.365379 -0.000045 0.000000 12 H 0.006120 -0.008201 0.000030 0.000006 13 H 0.574892 -0.043773 -0.000008 0.000000 14 H -0.043773 0.568439 0.000002 0.000000 15 C -0.000008 0.000002 4.770391 0.367101 16 H 0.000000 0.000000 0.367101 0.610144 Mulliken atomic charges: 1 1 C -0.340435 2 H 0.134209 3 H 0.138254 4 C -0.301883 5 C -0.301883 6 H 0.137768 7 H 0.149994 8 H 0.137768 9 H 0.149994 10 C -0.041878 11 C -0.340435 12 H 0.123972 13 H 0.134209 14 H 0.138254 15 C -0.041878 16 H 0.123972 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 4 C -0.014121 5 C -0.014121 10 C 0.082093 11 C -0.067972 15 C 0.082093 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= 2.114859799495D+02 E-N=-9.649385424390D+02 KE= 2.322230983845D+02 1|1|UNPC-CHWS-265|FOpt|RB3LYP|6-31G(d)|C6H10|JL5810|04-Mar-2013|0||# o pt b3lyp/6-31g(d) geom=connectivity||1-5 hexadiene HF app2 6-31G optim isation||0,1|C,-2.9983289512,0.2253219554,-0.134833494|H,-3.0317223782 ,1.3131562221,-0.1161194134|H,-3.9236076447,-0.283547711,-0.392019567| C,-0.5595171869,0.1785313549,0.5041891176|C,0.5595191124,-0.1785322196 ,-0.5041891966|H,-0.6684058155,1.2695133073,0.5627831269|H,-0.24399550 55,-0.1607618366,1.5015287432|H,0.6684075531,-1.2695141996,-0.56278340 5|H,0.2439974377,0.1607611653,-1.5015287545|C,1.8812094928,0.445460551 3,-0.1486513078|C,2.9983309098,-0.2253230358,0.1348330717|H,1.89640322 47,1.5367037174,-0.1149783197|H,3.0317242393,-1.3131573011,0.116118917 7|H,3.923609523,0.2835465384,0.3920196098|C,-1.881207496,-0.4454615154 ,0.1486510626|H,-1.8964011749,-1.536704693,0.1149786685||Version=EM64W -G09RevC.01|State=1-A|HF=-234.6117104|RMSD=4.424e-009|RMSF=1.379e-005| Dipole=-0.0000001,0.,0.0000003|Quadrupole=-0.1052761,1.8403792,-1.7351 031,0.0627414,0.8556174,-0.0731602|PG=C01 [X(C6H10)]||@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 3 minutes 1.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 13:49:05 2013.