Entering Link 1 = C:\G09W\l1.exe PID= 4312. 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 25-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ny210\Desktop\Module 3\hexadiene_anti\{anti2_reoptimisatio n}.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- hexadiene_antioptimisation -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.95623 0.21925 0.1466 H -3.87297 -0.27407 0.40806 H -2.97472 1.29372 0.15379 C -1.87033 -0.4541 -0.16905 C -0.54395 0.16948 -0.52756 H -1.89063 -1.53084 -0.16525 C 0.54395 -0.1702 0.5273 H -0.2102 -0.19805 -1.49295 H -0.64916 1.2465 -0.60279 H 0.20995 0.19676 1.49281 H 0.64964 -1.24721 0.60202 C 1.87012 0.45413 0.16924 C 2.95641 -0.21856 -0.14651 H 1.88988 1.53088 0.16591 H 3.87294 0.27531 -0.40766 H 2.97543 -1.29302 -0.15409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0747 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.5089 estimate D2E/DX2 ! ! R5 R(4,6) 1.0769 estimate D2E/DX2 ! ! R6 R(5,7) 1.5529 estimate D2E/DX2 ! ! R7 R(5,8) 1.0856 estimate D2E/DX2 ! ! R8 R(5,9) 1.0848 estimate D2E/DX2 ! ! R9 R(7,10) 1.0856 estimate D2E/DX2 ! ! R10 R(7,11) 1.0848 estimate D2E/DX2 ! ! R11 R(7,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3082 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8671 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8245 estimate D2E/DX2 ! ! A4 A(1,4,5) 124.8083 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.6776 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5061 estimate D2E/DX2 ! ! A7 A(4,5,7) 111.3475 estimate D2E/DX2 ! ! A8 A(4,5,8) 109.9766 estimate D2E/DX2 ! ! A9 A(4,5,9) 109.9709 estimate D2E/DX2 ! ! A10 A(7,5,8) 108.3391 estimate D2E/DX2 ! ! A11 A(7,5,9) 109.404 estimate D2E/DX2 ! ! A12 A(8,5,9) 107.716 estimate D2E/DX2 ! ! A13 A(5,7,10) 108.3414 estimate D2E/DX2 ! ! A14 A(5,7,11) 109.4034 estimate D2E/DX2 ! ! A15 A(5,7,12) 111.3471 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.7174 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.9751 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.9698 estimate D2E/DX2 ! ! A19 A(7,12,13) 124.8109 estimate D2E/DX2 ! ! A20 A(7,12,14) 115.5027 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6785 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8676 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8242 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3079 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.1016 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.179 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 1.0912 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9862 estimate D2E/DX2 ! ! D5 D(1,4,5,7) 114.6702 estimate D2E/DX2 ! ! D6 D(1,4,5,8) -125.2292 estimate D2E/DX2 ! ! D7 D(1,4,5,9) -6.7661 estimate D2E/DX2 ! ! D8 D(6,4,5,7) -64.2926 estimate D2E/DX2 ! ! D9 D(6,4,5,8) 55.8079 estimate D2E/DX2 ! ! D10 D(6,4,5,9) 174.2711 estimate D2E/DX2 ! ! D11 D(4,5,7,10) -58.901 estimate D2E/DX2 ! ! D12 D(4,5,7,11) 58.2725 estimate D2E/DX2 ! ! D13 D(4,5,7,12) -179.9635 estimate D2E/DX2 ! ! D14 D(8,5,7,10) -179.9642 estimate D2E/DX2 ! ! D15 D(8,5,7,11) -62.7907 estimate D2E/DX2 ! ! D16 D(8,5,7,12) 58.9733 estimate D2E/DX2 ! ! D17 D(9,5,7,10) 62.865 estimate D2E/DX2 ! ! D18 D(9,5,7,11) -179.9615 estimate D2E/DX2 ! ! D19 D(9,5,7,12) -58.1975 estimate D2E/DX2 ! ! D20 D(5,7,12,13) -114.6738 estimate D2E/DX2 ! ! D21 D(5,7,12,14) 64.2909 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 125.2241 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -55.8112 estimate D2E/DX2 ! ! D24 D(11,7,12,13) 6.7608 estimate D2E/DX2 ! ! D25 D(11,7,12,14) -174.2745 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 179.0997 estimate D2E/DX2 ! ! D27 D(7,12,13,16) -1.0939 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.1753 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9817 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 -2.956231 0.219249 0.146599 2 1 0 -3.872971 -0.274074 0.408064 3 1 0 -2.974716 1.293722 0.153791 4 6 0 -1.870331 -0.454098 -0.169047 5 6 0 -0.543946 0.169483 -0.527559 6 1 0 -1.890628 -1.530837 -0.165246 7 6 0 0.543949 -0.170197 0.527297 8 1 0 -0.210203 -0.198051 -1.492945 9 1 0 -0.649161 1.246504 -0.602785 10 1 0 0.209954 0.196757 1.492815 11 1 0 0.649637 -1.247206 0.602024 12 6 0 1.870120 0.454126 0.169237 13 6 0 2.956410 -0.218561 -0.146508 14 1 0 1.889878 1.530877 0.165906 15 1 0 3.872944 0.275312 -0.407657 16 1 0 2.975434 -1.293021 -0.154086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073379 0.000000 3 H 1.074656 1.824692 0.000000 4 C 1.316134 2.091897 2.092549 0.000000 5 C 2.505212 3.486337 2.763475 1.508867 0.000000 6 H 2.072573 2.416158 3.042230 1.076937 2.199070 7 C 3.542296 4.419750 3.829303 2.528684 1.552939 8 H 3.225355 4.127407 3.546781 2.138759 1.085558 9 H 2.634275 3.704987 2.445985 2.138091 1.084760 10 H 3.440572 4.250723 3.624699 2.740982 2.156622 11 H 3.919207 4.630182 4.448950 2.752055 2.169702 12 C 4.832117 5.793998 4.917072 3.863972 2.528688 13 C 5.936069 6.852086 6.128249 4.832537 3.542354 14 H 5.020510 6.043751 4.870386 4.265148 2.873637 15 H 6.851860 7.808100 6.945706 5.794323 4.419784 16 H 6.128787 6.946576 6.495407 4.917871 3.829417 6 7 8 9 10 6 H 0.000000 7 C 2.873695 0.000000 8 H 2.522485 2.156595 0.000000 9 H 3.073484 2.169709 1.752657 0.000000 10 H 3.185308 1.085556 3.040916 2.496315 0.000000 11 H 2.668725 1.084760 2.495786 3.058927 1.752671 12 C 4.265581 1.508879 2.741519 2.751483 2.138749 13 C 5.021573 2.505259 3.441039 3.918513 3.225351 14 H 4.876062 2.199041 3.186113 2.668047 2.522441 15 H 6.044808 3.486377 4.251354 4.629333 4.127403 16 H 4.871883 2.763537 3.624884 4.448393 3.546773 11 12 13 14 15 11 H 0.000000 12 C 2.138087 0.000000 13 C 2.634315 1.316141 0.000000 14 H 3.073458 1.076937 2.072589 0.000000 15 H 3.705028 2.091909 1.073379 2.416189 0.000000 16 H 2.446045 2.092553 1.074655 3.042240 1.824689 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 2.956231 0.219249 -0.146599 2 1 0 3.872971 -0.274074 -0.408064 3 1 0 2.974716 1.293722 -0.153791 4 6 0 1.870331 -0.454097 0.169047 5 6 0 0.543946 0.169483 0.527559 6 1 0 1.890628 -1.530837 0.165246 7 6 0 -0.543949 -0.170197 -0.527297 8 1 0 0.210203 -0.198051 1.492945 9 1 0 0.649161 1.246504 0.602785 10 1 0 -0.209954 0.196757 -1.492815 11 1 0 -0.649637 -1.247206 -0.602024 12 6 0 -1.870120 0.454126 -0.169237 13 6 0 -2.956410 -0.218561 0.146508 14 1 0 -1.889878 1.530877 -0.165906 15 1 0 -3.872944 0.275312 0.407657 16 1 0 -2.975434 -1.293021 0.154086 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9049938 1.3638470 1.3466263 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 213.0941858396 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) = -234.609547845 A.U. after 13 cycles Convg = 0.2464D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77126 -0.71178 -0.63159 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47882 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38036 -0.35149 -0.34131 Alpha occ. eigenvalues -- -0.32615 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02332 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16312 0.19168 0.19233 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24095 0.29673 0.31579 Alpha virt. eigenvalues -- 0.37758 0.38181 0.48662 0.50990 0.53037 Alpha virt. eigenvalues -- 0.53214 0.54912 0.58117 0.60414 0.60609 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68470 0.69643 0.70102 Alpha virt. eigenvalues -- 0.75213 0.76896 0.79559 0.84320 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90953 0.91331 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97901 1.00198 1.11372 Alpha virt. eigenvalues -- 1.18441 1.19744 1.31239 1.32490 1.34805 Alpha virt. eigenvalues -- 1.37442 1.47136 1.49153 1.60032 1.61918 Alpha virt. eigenvalues -- 1.68263 1.71870 1.75974 1.84557 1.91065 Alpha virt. eigenvalues -- 1.92666 1.95280 2.00602 2.00713 2.02947 Alpha virt. eigenvalues -- 2.10830 2.14553 2.21390 2.25219 2.26404 Alpha virt. eigenvalues -- 2.37026 2.38053 2.43406 2.47891 2.51596 Alpha virt. eigenvalues -- 2.61157 2.64062 2.79179 2.80636 2.87307 Alpha virt. eigenvalues -- 2.94871 4.11923 4.14381 4.19007 4.33367 Alpha virt. eigenvalues -- 4.40024 4.51778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993756 0.366700 0.370518 0.696110 -0.032578 -0.049095 2 H 0.366700 0.570553 -0.045749 -0.024941 0.005340 -0.008987 3 H 0.370518 -0.045749 0.575951 -0.035489 -0.013612 0.006652 4 C 0.696110 -0.024941 -0.035489 4.758286 0.389216 0.368938 5 C -0.032578 0.005340 -0.013612 0.389216 5.051667 -0.057385 6 H -0.049095 -0.008987 0.006652 0.368938 -0.057385 0.610591 7 C -0.002435 -0.000113 0.000233 -0.043176 0.355100 -0.001887 8 H 0.001488 -0.000224 0.000174 -0.031321 0.364668 -0.002379 9 H -0.007220 0.000047 0.007239 -0.037337 0.369327 0.005549 10 H 0.002031 -0.000066 0.000101 0.000366 -0.043140 -0.000183 11 H 0.000078 0.000005 0.000025 -0.002157 -0.038290 0.003949 12 C -0.000024 0.000002 -0.000013 0.004243 -0.043167 0.000007 13 C -0.000002 0.000000 0.000000 -0.000024 -0.002428 0.000001 14 H 0.000001 0.000000 0.000000 0.000007 -0.001893 0.000006 15 H 0.000000 0.000000 0.000000 0.000002 -0.000113 0.000000 16 H 0.000000 0.000000 0.000000 -0.000013 0.000233 0.000000 7 8 9 10 11 12 1 C -0.002435 0.001488 -0.007220 0.002031 0.000078 -0.000024 2 H -0.000113 -0.000224 0.000047 -0.000066 0.000005 0.000002 3 H 0.000233 0.000174 0.007239 0.000101 0.000025 -0.000013 4 C -0.043176 -0.031321 -0.037337 0.000366 -0.002157 0.004243 5 C 0.355100 0.364668 0.369327 -0.043140 -0.038290 -0.043167 6 H -0.001887 -0.002379 0.005549 -0.000183 0.003949 0.000007 7 C 5.051656 -0.043120 -0.038311 0.364678 0.369309 0.389238 8 H -0.043120 0.592126 -0.035778 0.006382 -0.004719 0.000365 9 H -0.038311 -0.035778 0.594852 -0.004706 0.005536 -0.002163 10 H 0.364678 0.006382 -0.004706 0.592118 -0.035777 -0.031323 11 H 0.369309 -0.004719 0.005536 -0.035777 0.594863 -0.037331 12 C 0.389238 0.000365 -0.002163 -0.031323 -0.037331 4.758271 13 C -0.032580 0.002028 0.000078 0.001487 -0.007221 0.696100 14 H -0.057390 -0.000183 0.003957 -0.002378 0.005550 0.368940 15 H 0.005339 -0.000066 0.000005 -0.000224 0.000047 -0.024938 16 H -0.013611 0.000100 0.000025 0.000174 0.007239 -0.035488 13 14 15 16 1 C -0.000002 0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000024 0.000007 0.000002 -0.000013 5 C -0.002428 -0.001893 -0.000113 0.000233 6 H 0.000001 0.000006 0.000000 0.000000 7 C -0.032580 -0.057390 0.005339 -0.013611 8 H 0.002028 -0.000183 -0.000066 0.000100 9 H 0.000078 0.003957 0.000005 0.000025 10 H 0.001487 -0.002378 -0.000224 0.000174 11 H -0.007221 0.005550 0.000047 0.007239 12 C 0.696100 0.368940 -0.024938 -0.035488 13 C 4.993769 -0.049094 0.366699 0.370517 14 H -0.049094 0.610592 -0.008986 0.006651 15 H 0.366699 -0.008986 0.570550 -0.045750 16 H 0.370517 0.006651 -0.045750 0.575950 Mulliken atomic charges: 1 1 C -0.339327 2 H 0.137432 3 H 0.133970 4 C -0.042712 5 C -0.302945 6 H 0.124222 7 C -0.302932 8 H 0.150458 9 H 0.138898 10 H 0.150461 11 H 0.138895 12 C -0.042720 13 C -0.339328 14 H 0.124222 15 H 0.137435 16 H 0.133970 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067925 4 C 0.081511 5 C -0.013589 7 C -0.013575 12 C 0.081502 13 C -0.067923 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4336 YY= -35.6270 ZZ= -40.3328 XY= -0.1195 XZ= -1.2067 YZ= -0.2615 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3025 YY= 2.5042 ZZ= -2.2016 XY= -0.1195 XZ= -1.2067 YZ= -0.2615 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= 0.0004 ZZZ= 0.0003 XYY= -0.0003 XXY= 0.0001 XXZ= -0.0017 XZZ= 0.0009 YZZ= -0.0010 YYZ= 0.0005 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9610 YYYY= -98.7765 ZZZZ= -86.3355 XXXY= -6.2961 XXXZ= -27.8173 YYYX= 0.9410 YYYZ= -0.2321 ZZZX= 0.1001 ZZZY= -1.1443 XXYY= -182.6365 XXZZ= -209.6635 YYZZ= -33.1651 XXYZ= 1.1632 YYXZ= -0.2584 ZZXY= -0.1620 N-N= 2.130941858396D+02 E-N=-9.683888460244D+02 KE= 2.325011810565D+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 -0.010373878 0.004753988 0.002945754 2 1 -0.008665598 -0.004420026 0.002538618 3 1 -0.000123456 0.010010139 -0.000023445 4 6 0.019018715 0.001557450 -0.007186646 5 6 -0.003559406 -0.008510607 0.012538049 6 1 -0.000419508 -0.010239088 0.000318917 7 6 0.003569789 0.008512994 -0.012535722 8 1 0.002840788 -0.002113236 -0.007755622 9 1 -0.000990160 0.008111824 -0.001378204 10 1 -0.002843159 0.002112712 0.007755666 11 1 0.000989028 -0.008112350 0.001380168 12 6 -0.019017619 -0.001574480 0.007179803 13 6 0.010366258 -0.004744621 -0.002943145 14 1 0.000417403 0.010239751 -0.000317949 15 1 0.008663463 0.004426178 -0.002533115 16 1 0.000127341 -0.010010629 0.000016875 ------------------------------------------------------------------- Cartesian Forces: Max 0.019018715 RMS 0.007201360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022414025 RMS 0.005334447 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05450 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27403 0.31463 0.31465 Eigenvalues --- 0.35331 0.35331 0.35425 0.35425 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36806 0.36806 Eigenvalues --- 0.62903 0.62905 RFO step: Lambda=-4.26757537D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02353247 RMS(Int)= 0.00008658 Iteration 2 RMS(Cart)= 0.00008902 RMS(Int)= 0.00001713 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R2 2.03081 0.01001 0.00000 0.02700 0.02700 2.05780 R3 2.48713 0.02241 0.00000 0.03539 0.03539 2.52252 R4 2.85135 -0.00052 0.00000 -0.00163 -0.00163 2.84971 R5 2.03512 0.01025 0.00000 0.02785 0.02785 2.06297 R6 2.93463 0.00004 0.00000 0.00013 0.00013 2.93476 R7 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R8 2.04990 0.00824 0.00000 0.02300 0.02300 2.07290 R9 2.05140 0.00849 0.00000 0.02373 0.02373 2.07514 R10 2.04990 0.00824 0.00000 0.02300 0.02300 2.07290 R11 2.85137 -0.00053 0.00000 -0.00165 -0.00165 2.84972 R12 2.48715 0.02240 0.00000 0.03537 0.03537 2.52252 R13 2.03512 0.01025 0.00000 0.02785 0.02785 2.06297 R14 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R15 2.03080 0.01001 0.00000 0.02700 0.02700 2.05781 A1 2.02996 -0.00010 0.00000 -0.00063 -0.00063 2.02933 A2 2.12698 0.00035 0.00000 0.00215 0.00215 2.12913 A3 2.12624 -0.00025 0.00000 -0.00151 -0.00151 2.12472 A4 2.17832 0.00157 0.00000 0.00700 0.00700 2.18532 A5 2.08877 -0.00109 0.00000 -0.00534 -0.00535 2.08342 A6 2.01596 -0.00049 0.00000 -0.00170 -0.00171 2.01426 A7 1.94338 0.00304 0.00000 0.01632 0.01629 1.95967 A8 1.91945 -0.00056 0.00000 -0.00060 -0.00061 1.91884 A9 1.91935 -0.00120 0.00000 -0.00432 -0.00439 1.91497 A10 1.89087 -0.00107 0.00000 -0.00494 -0.00496 1.88592 A11 1.90946 -0.00025 0.00000 0.00230 0.00228 1.91174 A12 1.88000 -0.00007 0.00000 -0.00960 -0.00962 1.87038 A13 1.89091 -0.00107 0.00000 -0.00496 -0.00497 1.88594 A14 1.90945 -0.00025 0.00000 0.00230 0.00228 1.91173 A15 1.94337 0.00304 0.00000 0.01631 0.01627 1.95965 A16 1.88002 -0.00007 0.00000 -0.00961 -0.00963 1.87040 A17 1.91943 -0.00055 0.00000 -0.00058 -0.00059 1.91884 A18 1.91934 -0.00120 0.00000 -0.00431 -0.00438 1.91496 A19 2.17836 0.00157 0.00000 0.00697 0.00697 2.18533 A20 2.01590 -0.00048 0.00000 -0.00167 -0.00167 2.01423 A21 2.08878 -0.00109 0.00000 -0.00535 -0.00535 2.08343 A22 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A23 2.12623 -0.00025 0.00000 -0.00151 -0.00151 2.12472 A24 2.02996 -0.00010 0.00000 -0.00063 -0.00063 2.02933 D1 -3.12591 0.00009 0.00000 0.00325 0.00325 -3.12266 D2 -0.00312 0.00003 0.00000 0.00004 0.00005 -0.00308 D3 0.01905 0.00009 0.00000 0.00331 0.00331 0.02235 D4 -3.14135 0.00003 0.00000 0.00010 0.00010 -3.14125 D5 2.00137 0.00029 0.00000 0.01138 0.01136 2.01274 D6 -2.18566 0.00055 0.00000 0.01534 0.01535 -2.17032 D7 -0.11809 -0.00060 0.00000 0.00056 0.00057 -0.11752 D8 -1.12212 0.00036 0.00000 0.01451 0.01449 -1.10762 D9 0.97403 0.00062 0.00000 0.01847 0.01848 0.99251 D10 3.04160 -0.00053 0.00000 0.00369 0.00370 3.04530 D11 -1.02802 0.00050 0.00000 0.00591 0.00588 -1.02213 D12 1.01705 -0.00032 0.00000 -0.00712 -0.00716 1.00989 D13 -3.14096 0.00000 0.00000 -0.00028 -0.00028 -3.14123 D14 -3.14097 0.00000 0.00000 -0.00026 -0.00026 -3.14123 D15 -1.09590 -0.00083 0.00000 -0.01329 -0.01330 -1.10921 D16 1.02928 -0.00050 0.00000 -0.00645 -0.00642 1.02286 D17 1.09720 0.00082 0.00000 0.01274 0.01276 1.10996 D18 -3.14092 0.00000 0.00000 -0.00028 -0.00028 -3.14120 D19 -1.01574 0.00032 0.00000 0.00656 0.00660 -1.00914 D20 -2.00143 -0.00029 0.00000 -0.01133 -0.01132 -2.01275 D21 1.12209 -0.00036 0.00000 -0.01448 -0.01447 1.10762 D22 2.18557 -0.00055 0.00000 -0.01528 -0.01529 2.17029 D23 -0.97409 -0.00062 0.00000 -0.01843 -0.01844 -0.99253 D24 0.11800 0.00060 0.00000 -0.00051 -0.00052 0.11748 D25 -3.04166 0.00053 0.00000 -0.00366 -0.00367 -3.04534 D26 3.12588 -0.00009 0.00000 -0.00320 -0.00320 3.12268 D27 -0.01909 -0.00009 0.00000 -0.00325 -0.00324 -0.02234 D28 0.00306 -0.00003 0.00000 0.00002 0.00002 0.00308 D29 3.14127 -0.00003 0.00000 -0.00002 -0.00002 3.14126 Item Value Threshold Converged? Maximum Force 0.022414 0.000450 NO RMS Force 0.005334 0.000300 NO Maximum Displacement 0.078207 0.001800 NO RMS Displacement 0.023498 0.001200 NO Predicted change in Energy=-2.160704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986629 0.224170 0.145525 2 1 0 -3.914352 -0.278994 0.408531 3 1 0 -3.011069 1.312835 0.148744 4 6 0 -1.879435 -0.452406 -0.167879 5 6 0 -0.551265 0.168847 -0.520133 6 1 0 -1.898380 -1.543881 -0.159057 7 6 0 0.551289 -0.169256 0.520008 8 1 0 -0.216504 -0.193914 -1.501050 9 1 0 -0.660841 1.257527 -0.597734 10 1 0 0.216386 0.193163 1.501002 11 1 0 0.661139 -1.257929 0.597313 12 6 0 1.879326 0.452423 0.167992 13 6 0 2.986722 -0.223776 -0.145501 14 1 0 1.897970 1.543906 0.159446 15 1 0 3.914330 0.279704 -0.408310 16 1 0 3.011452 -1.312433 -0.148997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087665 0.000000 3 H 1.088944 1.848602 0.000000 4 C 1.334862 2.122076 2.120595 0.000000 5 C 2.525304 3.517575 2.794055 1.508004 0.000000 6 H 2.098348 2.446680 3.081176 1.091675 2.208740 7 C 3.579370 4.468380 3.876187 2.542004 1.553008 8 H 3.249554 4.162670 3.577947 2.146976 1.098116 9 H 2.651330 3.736148 2.466548 2.143273 1.096929 10 H 3.478159 4.298770 3.674062 2.755792 2.162145 11 H 3.963199 4.682849 4.505015 2.772887 2.180436 12 C 4.871357 5.844616 4.965545 3.880697 2.541987 13 C 5.997189 6.923499 6.198488 4.871577 3.579365 14 H 5.059764 6.096565 4.914486 4.284997 2.889873 15 H 6.923370 7.890984 7.024159 5.844784 4.468370 16 H 6.198780 7.024642 6.576583 4.965962 3.876195 6 7 8 9 10 6 H 0.000000 7 C 2.889914 0.000000 8 H 2.540091 2.162127 0.000000 9 H 3.093837 2.180440 1.766379 0.000000 10 H 3.200837 1.098115 3.057702 2.511393 0.000000 11 H 2.684214 1.096929 2.511078 3.082741 1.766389 12 C 4.285236 1.508006 2.756075 2.772540 2.146975 13 C 5.060344 2.525314 3.478371 3.962764 3.249550 14 H 4.903891 2.208728 3.201292 2.683813 2.540079 15 H 6.097145 3.517582 4.299091 4.682330 4.162661 16 H 4.915295 2.794070 3.674076 4.504642 3.577948 11 12 13 14 15 11 H 0.000000 12 C 2.143269 0.000000 13 C 2.651336 1.334860 0.000000 14 H 3.093826 1.091675 2.098350 0.000000 15 H 3.736153 2.122074 1.087665 2.446683 0.000000 16 H 2.466560 2.120592 1.088944 3.081177 1.848602 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 2.987090 0.217847 -0.145762 2 1 0 3.913883 -0.288064 -0.406770 3 1 0 3.013643 1.306443 -0.152907 4 6 0 1.878526 -0.455444 0.169871 5 6 0 0.551499 0.169654 0.519625 6 1 0 1.895353 -1.546978 0.164995 7 6 0 -0.551517 -0.170063 -0.519500 8 1 0 0.215853 -0.188911 1.501781 9 1 0 0.663175 1.258393 0.593315 10 1 0 -0.215729 0.188160 -1.501733 11 1 0 -0.663466 -1.258793 -0.592894 12 6 0 -1.878409 0.455460 -0.169986 13 6 0 -2.987174 -0.217452 0.145735 14 1 0 -1.894936 1.547001 -0.165386 15 1 0 -3.913851 0.288773 0.406545 16 1 0 -3.014018 -1.306039 0.153157 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8634062 1.3408514 1.3227417 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 211.4193996178 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) = -234.611612577 A.U. after 11 cycles Convg = 0.1799D-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 0.000548285 -0.000958585 -0.000244220 2 1 0.000531102 -0.000032731 -0.000320247 3 1 0.000348729 -0.000287571 -0.000045208 4 6 0.000944021 0.001781505 -0.000351633 5 6 -0.001023694 -0.001720687 0.002972459 6 1 -0.000667632 0.000004165 0.000372896 7 6 0.001025594 0.001719813 -0.002974354 8 1 -0.000044698 0.000279711 -0.000767789 9 1 0.000183292 0.000443020 -0.000374986 10 1 0.000045116 -0.000277350 0.000766939 11 1 -0.000185606 -0.000442992 0.000378165 12 6 -0.000946087 -0.001780983 0.000351829 13 6 -0.000547784 0.000956859 0.000243562 14 1 0.000668824 -0.000004185 -0.000372880 15 1 -0.000530919 0.000032506 0.000320025 16 1 -0.000348542 0.000287504 0.000045442 ------------------------------------------------------------------- Cartesian Forces: Max 0.002974354 RMS 0.000924999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001974302 RMS 0.000581268 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3618D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04089 Eigenvalues --- 0.04090 0.05360 0.05418 0.09242 0.09252 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21837 0.21956 Eigenvalues --- 0.22001 0.22006 0.27305 0.30865 0.31464 Eigenvalues --- 0.34861 0.35331 0.35392 0.35425 0.36367 Eigenvalues --- 0.36371 0.36648 0.36698 0.36806 0.37728 Eigenvalues --- 0.62904 0.67107 RFO step: Lambda=-9.81380039D-05 EMin= 2.30000037D-03 Quartic linear search produced a step of -0.01825. Iteration 1 RMS(Cart)= 0.00875688 RMS(Int)= 0.00003348 Iteration 2 RMS(Cart)= 0.00004575 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05539 -0.00051 -0.00049 -0.00034 -0.00083 2.05456 R2 2.05780 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R3 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R4 2.84971 -0.00184 0.00003 -0.00581 -0.00578 2.84394 R5 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R6 2.93476 -0.00153 0.00000 -0.00549 -0.00549 2.92927 R7 2.07514 0.00058 -0.00043 0.00252 0.00209 2.07723 R8 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R9 2.07514 0.00058 -0.00043 0.00252 0.00209 2.07722 R10 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07459 R11 2.84972 -0.00184 0.00003 -0.00581 -0.00578 2.84394 R12 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R13 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R14 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R15 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05756 A1 2.02933 0.00044 0.00001 0.00269 0.00270 2.03203 A2 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A3 2.12472 -0.00026 0.00003 -0.00164 -0.00162 2.12311 A4 2.18532 -0.00001 -0.00013 0.00025 0.00012 2.18543 A5 2.08342 -0.00076 0.00010 -0.00486 -0.00477 2.07866 A6 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A7 1.95967 0.00036 -0.00030 0.00338 0.00308 1.96275 A8 1.91884 -0.00021 0.00001 -0.00112 -0.00112 1.91773 A9 1.91497 0.00003 0.00008 0.00117 0.00125 1.91621 A10 1.88592 0.00013 0.00009 0.00120 0.00129 1.88720 A11 1.91174 -0.00009 -0.00004 0.00036 0.00032 1.91205 A12 1.87038 -0.00024 0.00018 -0.00542 -0.00524 1.86514 A13 1.88594 0.00012 0.00009 0.00119 0.00128 1.88722 A14 1.91173 -0.00009 -0.00004 0.00037 0.00032 1.91205 A15 1.95965 0.00036 -0.00030 0.00339 0.00309 1.96274 A16 1.87040 -0.00024 0.00018 -0.00542 -0.00525 1.86515 A17 1.91884 -0.00021 0.00001 -0.00112 -0.00111 1.91773 A18 1.91496 0.00003 0.00008 0.00118 0.00125 1.91621 A19 2.18533 -0.00001 -0.00013 0.00024 0.00011 2.18544 A20 2.01423 0.00077 0.00003 0.00468 0.00471 2.01895 A21 2.08343 -0.00076 0.00010 -0.00487 -0.00477 2.07866 A22 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00162 2.12311 A24 2.02933 0.00044 0.00001 0.00269 0.00270 2.03203 D1 -3.12266 -0.00017 -0.00006 -0.00584 -0.00590 -3.12856 D2 -0.00308 -0.00010 0.00000 -0.00248 -0.00248 -0.00556 D3 0.02235 -0.00008 -0.00006 -0.00301 -0.00307 0.01929 D4 -3.14125 -0.00001 0.00000 0.00035 0.00035 -3.14090 D5 2.01274 0.00010 -0.00021 0.01740 0.01720 2.02993 D6 -2.17032 0.00035 -0.00028 0.02038 0.02010 -2.15022 D7 -0.11752 -0.00006 -0.00001 0.01381 0.01380 -0.10372 D8 -1.10762 0.00005 -0.00026 0.01426 0.01399 -1.09363 D9 0.99251 0.00030 -0.00034 0.01723 0.01689 1.00940 D10 3.04530 -0.00011 -0.00007 0.01066 0.01059 3.05590 D11 -1.02213 0.00005 -0.00011 0.00115 0.00104 -1.02109 D12 1.00989 -0.00022 0.00013 -0.00445 -0.00432 1.00557 D13 -3.14123 0.00000 0.00001 -0.00040 -0.00039 3.14156 D14 -3.14123 0.00000 0.00000 -0.00040 -0.00039 3.14156 D15 -1.10921 -0.00027 0.00024 -0.00599 -0.00575 -1.11496 D16 1.02286 -0.00005 0.00012 -0.00194 -0.00183 1.02103 D17 1.10996 0.00026 -0.00023 0.00519 0.00495 1.11491 D18 -3.14120 0.00000 0.00001 -0.00041 -0.00041 3.14158 D19 -1.00914 0.00022 -0.00012 0.00364 0.00352 -1.00562 D20 -2.01275 -0.00010 0.00021 -0.01738 -0.01718 -2.02993 D21 1.10762 -0.00005 0.00026 -0.01425 -0.01398 1.09364 D22 2.17029 -0.00035 0.00028 -0.02035 -0.02007 2.15022 D23 -0.99253 -0.00030 0.00034 -0.01721 -0.01687 -1.00940 D24 0.11748 0.00006 0.00001 -0.01377 -0.01377 0.10371 D25 -3.04534 0.00011 0.00007 -0.01064 -0.01057 -3.05591 D26 3.12268 0.00017 0.00006 0.00584 0.00589 3.12857 D27 -0.02234 0.00008 0.00006 0.00300 0.00306 -0.01928 D28 0.00308 0.00010 0.00000 0.00248 0.00248 0.00557 D29 3.14126 0.00001 0.00000 -0.00035 -0.00035 3.14091 Item Value Threshold Converged? Maximum Force 0.001974 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025566 0.001800 NO RMS Displacement 0.008758 0.001200 NO Predicted change in Energy=-5.063722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987722 0.223852 0.142853 2 1 0 -3.914916 -0.281508 0.401666 3 1 0 -3.013687 1.312350 0.139615 4 6 0 -1.878186 -0.450476 -0.161672 5 6 0 -0.553892 0.171426 -0.514301 6 1 0 -1.899056 -1.542151 -0.145961 7 6 0 0.553911 -0.171409 0.514318 8 1 0 -0.225518 -0.183185 -1.501573 9 1 0 -0.662798 1.261391 -0.587411 10 1 0 0.225564 0.183226 1.501590 11 1 0 0.662806 -1.261374 0.587440 12 6 0 1.878207 0.450468 0.161650 13 6 0 2.987732 -0.223873 -0.142883 14 1 0 1.899081 1.542142 0.145918 15 1 0 3.914926 0.281477 -0.401719 16 1 0 3.013689 -1.312370 -0.139630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087227 0.000000 3 H 1.088812 1.849667 0.000000 4 C 1.333613 2.119946 2.118417 0.000000 5 C 2.521532 3.512923 2.789247 1.504946 0.000000 6 H 2.094606 2.439838 3.077682 1.091988 2.209409 7 C 3.582929 4.471603 3.881971 2.539673 1.550104 8 H 3.240306 4.152547 3.564268 2.144315 1.099220 9 H 2.648592 3.732972 2.461268 2.142173 1.097829 10 H 3.488985 4.309221 3.690886 2.755682 2.161367 11 H 3.966094 4.685102 4.510121 2.770444 2.178784 12 C 4.871239 5.844114 4.967288 3.876432 2.539661 13 C 5.999012 6.924334 6.201356 4.871227 3.582920 14 H 5.061495 6.098661 4.918143 4.281691 2.886491 15 H 6.924336 7.891059 7.025768 5.844101 4.471591 16 H 6.201347 7.025756 6.580000 4.967272 3.881967 6 7 8 9 10 6 H 0.000000 7 C 2.886511 0.000000 8 H 2.546606 2.161358 0.000000 9 H 3.095651 2.178785 1.764569 0.000000 10 H 3.194582 1.099220 3.058876 2.513076 0.000000 11 H 2.679523 1.097828 2.513082 3.082505 1.764574 12 C 4.281690 1.504947 2.755628 2.770451 2.144315 13 C 5.061478 2.521537 3.488935 3.966104 3.240308 14 H 4.901418 2.209403 3.194511 2.679518 2.546598 15 H 6.098640 3.512926 4.309161 4.685112 4.152545 16 H 4.918120 2.789256 3.690855 4.510134 3.564275 11 12 13 14 15 11 H 0.000000 12 C 2.142171 0.000000 13 C 2.648596 1.333612 0.000000 14 H 3.095646 1.091988 2.094607 0.000000 15 H 3.732976 2.119945 1.087227 2.439839 0.000000 16 H 2.461277 2.118416 1.088812 3.077683 1.849667 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 2.988265 0.213326 -0.147700 2 1 0 3.914336 -0.300483 -0.393577 3 1 0 3.016744 1.301501 -0.171669 4 6 0 1.877120 -0.450619 0.173325 5 6 0 0.554203 0.182955 0.509980 6 1 0 1.895471 -1.542391 0.184916 7 6 0 -0.554205 -0.182936 -0.510010 8 1 0 0.224832 -0.146104 1.505731 9 1 0 0.665613 1.274153 0.555843 10 1 0 -0.224860 0.146148 -1.505761 11 1 0 -0.665603 -1.274134 -0.555884 12 6 0 -1.877124 0.450614 -0.173315 13 6 0 -2.988258 -0.213343 0.147719 14 1 0 -1.895479 1.542386 -0.184885 15 1 0 -3.914329 0.300456 0.393618 16 1 0 -3.016729 -1.301519 0.171673 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0031165 1.3411209 1.3222608 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 211.5716413092 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) = -234.611681369 A.U. after 10 cycles Convg = 0.5091D-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 -0.000276204 -0.000056792 -0.000120459 2 1 0.000231530 0.000049386 -0.000102861 3 1 0.000071454 -0.000189930 0.000046859 4 6 0.000282317 0.000292528 -0.000189464 5 6 -0.000106997 -0.000548617 0.000960801 6 1 -0.000115427 0.000135565 0.000179210 7 6 0.000108087 0.000548149 -0.000962629 8 1 -0.000045847 0.000187727 -0.000190192 9 1 0.000016012 -0.000017236 -0.000094593 10 1 0.000045152 -0.000188134 0.000190133 11 1 -0.000016371 0.000017083 0.000095184 12 6 -0.000283349 -0.000290966 0.000190884 13 6 0.000276366 0.000056285 0.000120382 14 1 0.000116240 -0.000135558 -0.000179204 15 1 -0.000231601 -0.000049399 0.000102531 16 1 -0.000071363 0.000189910 -0.000046581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962629 RMS 0.000273060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000411442 RMS 0.000141213 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= -6.88D-05 DEPred=-5.06D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 5.90D-02 DXNew= 5.6538D-01 1.7690D-01 Trust test= 1.36D+00 RLast= 5.90D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00472 0.00649 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04061 0.04985 0.05406 0.09168 0.09291 Eigenvalues --- 0.12813 0.12884 0.15544 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21286 0.21948 Eigenvalues --- 0.22000 0.22037 0.27140 0.31464 0.31918 Eigenvalues --- 0.35069 0.35331 0.35425 0.35486 0.36367 Eigenvalues --- 0.36431 0.36648 0.36712 0.36806 0.37331 Eigenvalues --- 0.62904 0.68183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.71240764D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50593 -0.50593 Iteration 1 RMS(Cart)= 0.01150293 RMS(Int)= 0.00004703 Iteration 2 RMS(Cart)= 0.00006628 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R2 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R3 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R4 2.84394 -0.00030 -0.00292 0.00054 -0.00238 2.84156 R5 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R6 2.92927 -0.00041 -0.00278 -0.00035 -0.00313 2.92614 R7 2.07723 0.00010 0.00106 -0.00004 0.00101 2.07824 R8 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07506 R9 2.07722 0.00010 0.00106 -0.00004 0.00101 2.07824 R10 2.07459 -0.00001 0.00086 -0.00039 0.00047 2.07507 R11 2.84394 -0.00030 -0.00292 0.00054 -0.00238 2.84156 R12 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R13 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R14 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R15 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 A1 2.03203 0.00008 0.00137 -0.00015 0.00122 2.03325 A2 2.12803 -0.00006 -0.00055 -0.00019 -0.00075 2.12729 A3 2.12311 -0.00002 -0.00082 0.00035 -0.00047 2.12264 A4 2.18543 0.00015 0.00006 0.00106 0.00111 2.18655 A5 2.07866 -0.00024 -0.00241 -0.00047 -0.00288 2.07578 A6 2.01896 0.00009 0.00238 -0.00058 0.00179 2.02075 A7 1.96275 0.00033 0.00156 0.00218 0.00373 1.96648 A8 1.91773 -0.00010 -0.00056 -0.00008 -0.00065 1.91707 A9 1.91621 -0.00012 0.00063 -0.00112 -0.00050 1.91572 A10 1.88720 -0.00004 0.00065 -0.00018 0.00047 1.88768 A11 1.91205 -0.00003 0.00016 0.00042 0.00058 1.91263 A12 1.86514 -0.00006 -0.00265 -0.00138 -0.00403 1.86111 A13 1.88722 -0.00004 0.00065 -0.00019 0.00045 1.88767 A14 1.91205 -0.00003 0.00016 0.00042 0.00058 1.91263 A15 1.96274 0.00034 0.00156 0.00219 0.00374 1.96648 A16 1.86515 -0.00006 -0.00265 -0.00139 -0.00404 1.86111 A17 1.91773 -0.00010 -0.00056 -0.00008 -0.00065 1.91707 A18 1.91621 -0.00012 0.00063 -0.00111 -0.00049 1.91572 A19 2.18544 0.00015 0.00006 0.00105 0.00110 2.18655 A20 2.01895 0.00010 0.00238 -0.00057 0.00181 2.02076 A21 2.07866 -0.00024 -0.00241 -0.00047 -0.00289 2.07577 A22 2.12803 -0.00006 -0.00055 -0.00019 -0.00075 2.12729 A23 2.12311 -0.00002 -0.00082 0.00035 -0.00047 2.12264 A24 2.03203 0.00008 0.00137 -0.00015 0.00122 2.03325 D1 -3.12856 -0.00004 -0.00298 0.00008 -0.00290 -3.13146 D2 -0.00556 -0.00002 -0.00126 0.00033 -0.00093 -0.00650 D3 0.01929 -0.00006 -0.00155 -0.00224 -0.00379 0.01549 D4 -3.14090 -0.00005 0.00018 -0.00200 -0.00183 3.14046 D5 2.02993 0.00009 0.00870 0.01288 0.02158 2.05151 D6 -2.15022 0.00019 0.01017 0.01404 0.02421 -2.12601 D7 -0.10372 -0.00002 0.00698 0.01165 0.01863 -0.08509 D8 -1.09363 0.00007 0.00708 0.01264 0.01972 -1.07392 D9 1.00940 0.00018 0.00855 0.01380 0.02234 1.03174 D10 3.05590 -0.00004 0.00536 0.01141 0.01677 3.07267 D11 -1.02109 0.00006 0.00053 0.00138 0.00191 -1.01918 D12 1.00557 -0.00005 -0.00218 -0.00015 -0.00233 1.00324 D13 3.14156 0.00000 -0.00020 0.00022 0.00002 3.14159 D14 3.14156 0.00000 -0.00020 0.00022 0.00002 3.14158 D15 -1.11496 -0.00011 -0.00291 -0.00131 -0.00422 -1.11918 D16 1.02103 -0.00006 -0.00092 -0.00094 -0.00187 1.01917 D17 1.11491 0.00011 0.00251 0.00173 0.00424 1.11915 D18 3.14158 0.00000 -0.00021 0.00020 0.00000 3.14157 D19 -1.00562 0.00005 0.00178 0.00057 0.00236 -1.00326 D20 -2.02993 -0.00009 -0.00869 -0.01290 -0.02159 -2.05152 D21 1.09364 -0.00007 -0.00707 -0.01266 -0.01974 1.07390 D22 2.15022 -0.00019 -0.01015 -0.01405 -0.02420 2.12601 D23 -1.00940 -0.00018 -0.00854 -0.01381 -0.02235 -1.03175 D24 0.10371 0.00002 -0.00697 -0.01165 -0.01862 0.08509 D25 -3.05591 0.00004 -0.00535 -0.01142 -0.01676 -3.07267 D26 3.12857 0.00004 0.00298 -0.00010 0.00288 3.13145 D27 -0.01928 0.00006 0.00155 0.00223 0.00378 -0.01550 D28 0.00557 0.00002 0.00126 -0.00034 0.00092 0.00649 D29 3.14091 0.00005 -0.00018 0.00199 0.00182 -3.14046 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031487 0.001800 NO RMS Displacement 0.011495 0.001200 NO Predicted change in Energy=-1.668969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993556 0.224435 0.138455 2 1 0 -3.919410 -0.283236 0.395714 3 1 0 -3.023146 1.312513 0.127559 4 6 0 -1.879796 -0.447569 -0.154789 5 6 0 -0.557403 0.174973 -0.508045 6 1 0 -1.899178 -1.539019 -0.129299 7 6 0 0.557420 -0.174967 0.508030 8 1 0 -0.236045 -0.169903 -1.501651 9 1 0 -0.666273 1.265653 -0.573915 10 1 0 0.236063 0.169922 1.501631 11 1 0 0.666278 -1.265646 0.573915 12 6 0 1.879817 0.447567 0.154771 13 6 0 2.993574 -0.224446 -0.138461 14 1 0 1.899205 1.539017 0.129262 15 1 0 3.919429 0.283216 -0.395732 16 1 0 3.023161 -1.312524 -0.127543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086793 0.000000 3 H 1.088535 1.849760 0.000000 4 C 1.333432 2.118982 2.117748 0.000000 5 C 2.520962 3.511386 2.788885 1.503686 0.000000 6 H 2.092636 2.435974 3.075796 1.091920 2.209430 7 C 3.592427 4.479547 3.895870 2.540406 1.548449 8 H 3.232540 4.144878 3.552438 2.143141 1.099756 9 H 2.647235 3.731238 2.459495 2.140896 1.098077 10 H 3.505946 4.323928 3.716993 2.757151 2.160651 11 H 3.975469 4.693125 4.523051 2.771778 2.177939 12 C 4.878505 5.850056 4.978747 3.877085 2.540408 13 C 6.010316 6.933841 6.215620 4.878502 3.592431 14 H 5.066292 6.103104 4.927560 4.278792 2.881267 15 H 6.933842 7.899029 7.037943 5.850053 4.479549 16 H 6.215616 7.037935 6.596494 4.978743 3.895878 6 7 8 9 10 6 H 0.000000 7 C 2.881267 0.000000 8 H 2.554181 2.160654 0.000000 9 H 3.095791 2.177937 1.762558 0.000000 10 H 3.184284 1.099755 3.059096 2.514503 0.000000 11 H 2.674099 1.098077 2.514521 3.082317 1.762555 12 C 4.278787 1.503687 2.757150 2.771790 2.143139 13 C 5.066281 2.520961 3.505952 3.975486 3.232537 14 H 4.895802 2.209433 3.184270 2.674109 2.554185 15 H 6.103091 3.511385 4.323927 4.693143 4.144878 16 H 4.927547 2.788883 3.717012 4.523070 3.552432 11 12 13 14 15 11 H 0.000000 12 C 2.140901 0.000000 13 C 2.647240 1.333432 0.000000 14 H 3.095798 1.091920 2.092635 0.000000 15 H 3.731244 2.118982 1.086793 2.435972 0.000000 16 H 2.459499 2.117749 1.088535 3.075795 1.849760 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 2.994247 0.207755 -0.149323 2 1 0 3.918497 -0.315211 -0.380375 3 1 0 3.027243 1.294886 -0.193664 4 6 0 1.878402 -0.445012 0.177520 5 6 0 0.557978 0.198791 0.498568 6 1 0 1.894367 -1.536404 0.207463 7 6 0 -0.557976 -0.198782 -0.498566 8 1 0 0.235584 -0.094203 1.508360 9 1 0 0.670263 1.291062 0.509008 10 1 0 -0.235583 0.094224 -1.508354 11 1 0 -0.670251 -1.291054 -0.509020 12 6 0 -1.878404 0.445012 -0.177515 13 6 0 -2.994247 -0.207765 0.149316 14 1 0 -1.894376 1.536406 -0.207439 15 1 0 -3.918498 0.315194 0.380381 16 1 0 -3.027239 -1.294897 0.193636 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1686202 1.3376219 1.3179287 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 211.5518574014 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) = -234.611703521 A.U. after 10 cycles Convg = 0.4033D-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 -0.000035311 0.000156971 -0.000071368 2 1 -0.000039187 -0.000000294 -0.000022402 3 1 -0.000049610 -0.000000738 0.000031104 4 6 -0.000196665 -0.000253925 0.000143041 5 6 0.000337339 0.000226207 -0.000258414 6 1 0.000115757 0.000030777 0.000013557 7 6 -0.000337475 -0.000225324 0.000259137 8 1 -0.000066784 0.000007110 0.000050863 9 1 -0.000023540 -0.000067000 0.000082427 10 1 0.000066633 -0.000007072 -0.000050498 11 1 0.000024184 0.000067131 -0.000082989 12 6 0.000196464 0.000253072 -0.000143669 13 6 0.000035517 -0.000156991 0.000071299 14 1 -0.000116173 -0.000031005 -0.000013498 15 1 0.000039315 0.000000277 0.000022725 16 1 0.000049537 0.000000805 -0.000031315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337475 RMS 0.000133113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000236439 RMS 0.000065652 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= 7.32D-02 DXNew= 5.6538D-01 2.1970D-01 Trust test= 1.33D+00 RLast= 7.32D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00319 0.00649 0.01694 0.01704 Eigenvalues --- 0.03131 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04032 0.05394 0.05427 0.09183 0.09334 Eigenvalues --- 0.12841 0.12914 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16906 0.21805 0.21943 Eigenvalues --- 0.22000 0.22047 0.27173 0.31464 0.33731 Eigenvalues --- 0.35302 0.35331 0.35425 0.35870 0.36367 Eigenvalues --- 0.36536 0.36648 0.36761 0.36806 0.37487 Eigenvalues --- 0.62904 0.69691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.41953348D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37375 -0.50044 0.12669 Iteration 1 RMS(Cart)= 0.00632850 RMS(Int)= 0.00001339 Iteration 2 RMS(Cart)= 0.00001972 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 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R2 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R3 2.51982 0.00017 0.00017 -0.00004 0.00013 2.51996 R4 2.84156 0.00024 -0.00016 0.00037 0.00021 2.84176 R5 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R6 2.92614 0.00000 -0.00047 -0.00037 -0.00084 2.92530 R7 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 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 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R11 2.84156 0.00024 -0.00016 0.00036 0.00021 2.84176 R12 2.51982 0.00017 0.00017 -0.00004 0.00014 2.51996 R13 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06340 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 A2 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A3 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A4 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18666 A5 2.07578 0.00011 -0.00047 0.00067 0.00019 2.07597 A6 2.02075 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A7 1.96648 -0.00004 0.00100 -0.00077 0.00023 1.96671 A8 1.91707 -0.00001 -0.00010 -0.00046 -0.00056 1.91651 A9 1.91572 -0.00001 -0.00034 0.00008 -0.00026 1.91546 A10 1.88768 0.00003 0.00001 0.00042 0.00043 1.88811 A11 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A12 1.86111 0.00002 -0.00084 0.00067 -0.00018 1.86094 A13 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A14 1.91263 0.00002 0.00018 0.00014 0.00032 1.91295 A15 1.96648 -0.00004 0.00101 -0.00078 0.00023 1.96671 A16 1.86111 0.00002 -0.00085 0.00067 -0.00017 1.86093 A17 1.91707 -0.00001 -0.00010 -0.00045 -0.00055 1.91652 A18 1.91572 -0.00001 -0.00034 0.00007 -0.00027 1.91545 A19 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18665 A20 2.02076 -0.00011 0.00008 -0.00035 -0.00028 2.02048 A21 2.07577 0.00011 -0.00047 0.00067 0.00020 2.07597 A22 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A23 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A24 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 D1 -3.13146 -0.00003 -0.00034 -0.00236 -0.00270 -3.13416 D2 -0.00650 -0.00001 -0.00003 -0.00034 -0.00037 -0.00686 D3 0.01549 -0.00003 -0.00103 -0.00115 -0.00218 0.01332 D4 3.14046 0.00000 -0.00073 0.00088 0.00015 3.14061 D5 2.05151 0.00005 0.00589 0.00652 0.01241 2.06392 D6 -2.12601 0.00004 0.00650 0.00622 0.01272 -2.11329 D7 -0.08509 0.00006 0.00522 0.00681 0.01202 -0.07307 D8 -1.07392 0.00003 0.00560 0.00455 0.01014 -1.06377 D9 1.03174 0.00002 0.00621 0.00424 0.01045 1.04220 D10 3.07267 0.00003 0.00493 0.00483 0.00976 3.08242 D11 -1.01918 -0.00003 0.00058 -0.00086 -0.00028 -1.01946 D12 1.00324 0.00002 -0.00033 0.00025 -0.00008 1.00316 D13 3.14159 0.00000 0.00006 -0.00009 -0.00003 3.14156 D14 3.14158 0.00000 0.00006 -0.00008 -0.00002 3.14156 D15 -1.11918 0.00005 -0.00085 0.00103 0.00018 -1.11900 D16 1.01917 0.00003 -0.00047 0.00069 0.00023 1.01939 D17 1.11915 -0.00005 0.00096 -0.00118 -0.00022 1.11893 D18 3.14157 0.00000 0.00005 -0.00007 -0.00002 3.14156 D19 -1.00326 -0.00002 0.00043 -0.00041 0.00003 -1.00323 D20 -2.05152 -0.00005 -0.00589 -0.00651 -0.01240 -2.06392 D21 1.07390 -0.00003 -0.00561 -0.00452 -0.01013 1.06378 D22 2.12601 -0.00004 -0.00650 -0.00622 -0.01272 2.11329 D23 -1.03175 -0.00002 -0.00621 -0.00423 -0.01044 -1.04219 D24 0.08509 -0.00006 -0.00522 -0.00681 -0.01203 0.07306 D25 -3.07267 -0.00003 -0.00493 -0.00482 -0.00975 -3.08242 D26 3.13145 0.00003 0.00033 0.00238 0.00271 3.13416 D27 -0.01550 0.00003 0.00102 0.00116 0.00219 -0.01331 D28 0.00649 0.00001 0.00003 0.00035 0.00038 0.00687 D29 -3.14046 0.00000 0.00072 -0.00087 -0.00015 -3.14061 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.016727 0.001800 NO RMS Displacement 0.006327 0.001200 NO Predicted change in Energy=-2.587108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996640 0.224907 0.136376 2 1 0 -3.922175 -0.283854 0.392585 3 1 0 -3.028808 1.312830 0.120670 4 6 0 -1.880560 -0.446119 -0.150540 5 6 0 -0.558902 0.177461 -0.505188 6 1 0 -1.897610 -1.537474 -0.120466 7 6 0 0.558919 -0.177422 0.505185 8 1 0 -0.241565 -0.163069 -1.501624 9 1 0 -0.667806 1.268417 -0.565976 10 1 0 0.241594 0.163139 1.501615 11 1 0 0.667798 -1.268379 0.566001 12 6 0 1.880589 0.446115 0.150513 13 6 0 2.996651 -0.224947 -0.136390 14 1 0 1.897667 1.537469 0.120410 15 1 0 3.922199 0.283783 -0.392614 16 1 0 3.028791 -1.312871 -0.120656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086782 0.000000 3 H 1.088512 1.849715 0.000000 4 C 1.333503 2.118846 2.118002 0.000000 5 C 2.521194 3.511469 2.789480 1.503797 0.000000 6 H 2.092802 2.435909 3.076035 1.091902 2.209332 7 C 3.597206 4.483772 3.903907 2.540321 1.548005 8 H 3.228623 4.141197 3.546666 2.142860 1.099795 9 H 2.646825 3.730859 2.459225 2.140793 1.098062 10 H 3.514805 4.332058 3.731532 2.757599 2.160614 11 H 3.980275 4.697576 4.530547 2.771944 2.177772 12 C 4.882264 5.853506 4.985406 3.877236 2.540322 13 C 6.016337 6.939268 6.223905 4.882244 3.597208 14 H 5.067279 6.104250 4.931594 4.275867 2.876757 15 H 6.939282 7.903984 7.045488 5.853492 4.483776 16 H 6.223877 7.045440 6.606592 4.985367 3.903908 6 7 8 9 10 6 H 0.000000 7 C 2.876754 0.000000 8 H 2.557161 2.160616 0.000000 9 H 3.095791 2.177771 1.762461 0.000000 10 H 3.177959 1.099795 3.059296 2.514673 0.000000 11 H 2.669263 1.098062 2.514701 3.082295 1.762460 12 C 4.275844 1.503796 2.757571 2.771976 2.142862 13 C 5.067225 2.521193 3.514788 3.980317 3.228623 14 H 4.890544 2.209332 3.177914 2.669301 2.557164 15 H 6.104197 3.511468 4.332033 4.697627 4.141197 16 H 4.931518 2.789478 3.731534 4.530583 3.546665 11 12 13 14 15 11 H 0.000000 12 C 2.140790 0.000000 13 C 2.646821 1.333503 0.000000 14 H 3.095789 1.091902 2.092802 0.000000 15 H 3.730854 2.118846 1.086783 2.435909 0.000000 16 H 2.459220 2.118002 1.088512 3.076035 1.849714 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997445 0.204696 -0.150057 2 1 0 3.921101 -0.322914 -0.372726 3 1 0 3.033589 1.291241 -0.204591 4 6 0 1.878934 -0.442335 0.179360 5 6 0 0.559582 0.207653 0.492778 6 1 0 1.891993 -1.533410 0.219785 7 6 0 -0.559580 -0.207614 -0.492792 8 1 0 0.241052 -0.066697 1.509055 9 1 0 0.672475 1.299854 0.483052 10 1 0 -0.241063 0.066769 -1.509065 11 1 0 -0.672449 -1.299817 -0.483093 12 6 0 -1.878945 0.442334 -0.179346 13 6 0 -2.997437 -0.204735 0.150060 14 1 0 -1.892032 1.533410 -0.219743 15 1 0 -3.921107 0.322846 0.372746 16 1 0 -3.033554 -1.291281 0.204565 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2452883 1.3358282 1.3156326 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 211.5177947290 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) = -234.611708789 A.U. after 8 cycles Convg = 0.6950D-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 0.000030158 0.000050496 -0.000067841 2 1 -0.000044694 0.000006838 0.000021679 3 1 -0.000025727 0.000005728 0.000022161 4 6 -0.000235751 -0.000135581 0.000050607 5 6 0.000190437 0.000192772 -0.000233573 6 1 0.000085087 0.000017022 0.000003127 7 6 -0.000190894 -0.000193053 0.000233599 8 1 -0.000033277 -0.000013099 0.000056471 9 1 -0.000015652 -0.000051536 0.000060913 10 1 0.000033500 0.000012900 -0.000056631 11 1 0.000015612 0.000051377 -0.000061109 12 6 0.000236351 0.000135761 -0.000050273 13 6 -0.000030364 -0.000050181 0.000068043 14 1 -0.000085049 -0.000016827 -0.000003192 15 1 0.000044574 -0.000006842 -0.000021847 16 1 0.000025690 -0.000005776 -0.000022132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236351 RMS 0.000098994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204591 RMS 0.000048425 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= 2.04D+00 SS= 1.41D+00 RLast= 3.95D-02 DXNew= 5.6538D-01 1.1858D-01 Trust test= 2.04D+00 RLast= 3.95D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00649 0.01704 0.01748 Eigenvalues --- 0.03144 0.03198 0.03198 0.03295 0.04026 Eigenvalues --- 0.04029 0.05346 0.05392 0.09189 0.09338 Eigenvalues --- 0.12843 0.12913 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16209 0.21781 0.21943 Eigenvalues --- 0.22000 0.22075 0.27511 0.31464 0.32627 Eigenvalues --- 0.35126 0.35331 0.35425 0.35461 0.36367 Eigenvalues --- 0.36416 0.36648 0.36707 0.36806 0.37819 Eigenvalues --- 0.62904 0.68577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.50461470D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50492 -0.45851 -0.15933 0.11292 Iteration 1 RMS(Cart)= 0.00314875 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R2 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R3 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R4 2.84176 0.00020 0.00065 0.00013 0.00078 2.84254 R5 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R6 2.92530 0.00010 0.00005 0.00010 0.00015 2.92545 R7 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 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 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R11 2.84176 0.00020 0.00065 0.00013 0.00078 2.84254 R12 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R13 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R14 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R15 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 A1 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 A2 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A3 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A4 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A5 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A6 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01984 A7 1.96671 -0.00001 -0.00006 -0.00011 -0.00016 1.96655 A8 1.91651 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A9 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A10 1.88811 0.00000 0.00009 0.00008 0.00018 1.88828 A11 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A12 1.86094 0.00003 0.00032 0.00025 0.00056 1.86150 A13 1.88810 0.00000 0.00010 0.00008 0.00018 1.88828 A14 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A15 1.96671 -0.00001 -0.00006 -0.00011 -0.00016 1.96655 A16 1.86093 0.00003 0.00032 0.00025 0.00056 1.86150 A17 1.91652 -0.00001 -0.00018 -0.00025 -0.00043 1.91609 A18 1.91545 -0.00001 -0.00030 0.00008 -0.00022 1.91523 A19 2.18665 0.00000 0.00009 -0.00010 -0.00001 2.18665 A20 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01985 A21 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A22 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A23 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A24 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 D1 -3.13416 0.00002 -0.00083 0.00100 0.00017 -3.13399 D2 -0.00686 0.00001 0.00005 0.00006 0.00011 -0.00675 D3 0.01332 -0.00001 -0.00093 0.00016 -0.00077 0.01254 D4 3.14061 -0.00002 -0.00005 -0.00079 -0.00083 3.13978 D5 2.06392 0.00001 0.00532 0.00051 0.00583 2.06975 D6 -2.11329 0.00000 0.00528 0.00038 0.00565 -2.10764 D7 -0.07307 0.00002 0.00538 0.00057 0.00595 -0.06712 D8 -1.06377 0.00002 0.00446 0.00142 0.00588 -1.05789 D9 1.04220 0.00001 0.00441 0.00129 0.00570 1.04790 D10 3.08242 0.00003 0.00451 0.00149 0.00600 3.08842 D11 -1.01946 -0.00002 -0.00017 -0.00031 -0.00049 -1.01995 D12 1.00316 0.00002 0.00034 0.00001 0.00035 1.00351 D13 3.14156 0.00000 0.00003 0.00001 0.00004 3.14159 D14 3.14156 0.00000 0.00003 0.00000 0.00003 3.14159 D15 -1.11900 0.00004 0.00055 0.00032 0.00086 -1.11814 D16 1.01939 0.00002 0.00024 0.00032 0.00055 1.01995 D17 1.11893 -0.00004 -0.00047 -0.00032 -0.00080 1.11813 D18 3.14156 0.00000 0.00004 0.00000 0.00003 3.14159 D19 -1.00323 -0.00002 -0.00027 0.00000 -0.00028 -1.00351 D20 -2.06392 -0.00001 -0.00532 -0.00051 -0.00583 -2.06976 D21 1.06378 -0.00002 -0.00445 -0.00144 -0.00589 1.05789 D22 2.11329 0.00000 -0.00528 -0.00037 -0.00565 2.10764 D23 -1.04219 -0.00001 -0.00441 -0.00130 -0.00570 -1.04790 D24 0.07306 -0.00002 -0.00538 -0.00057 -0.00595 0.06711 D25 -3.08242 -0.00003 -0.00451 -0.00150 -0.00600 -3.08843 D26 3.13416 -0.00002 0.00084 -0.00102 -0.00018 3.13398 D27 -0.01331 0.00001 0.00094 -0.00017 0.00077 -0.01254 D28 0.00687 -0.00001 -0.00005 -0.00006 -0.00011 0.00675 D29 -3.14061 0.00002 0.00005 0.00079 0.00084 -3.13977 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008339 0.001800 NO RMS Displacement 0.003148 0.001200 NO Predicted change in Energy=-7.924642D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998325 0.225142 0.135022 2 1 0 -3.923588 -0.283933 0.391858 3 1 0 -3.031748 1.312988 0.117078 4 6 0 -1.881190 -0.445411 -0.148952 5 6 0 -0.559519 0.178870 -0.504065 6 1 0 -1.896352 -1.536678 -0.116053 7 6 0 0.559536 -0.178870 0.504051 8 1 0 -0.244000 -0.159715 -1.501646 9 1 0 -0.668441 1.269889 -0.561892 10 1 0 0.244017 0.159716 1.501631 11 1 0 0.668458 -1.269889 0.561879 12 6 0 1.881208 0.445410 0.148939 13 6 0 2.998343 -0.225146 -0.135031 14 1 0 1.896371 1.536676 0.116035 15 1 0 3.923606 0.283928 -0.391870 16 1 0 3.031764 -1.312992 -0.117084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 H 1.088507 1.849606 0.000000 4 C 1.333519 2.118948 2.118141 0.000000 5 C 2.521577 3.511955 2.789975 1.504209 0.000000 6 H 2.093178 2.436602 3.076373 1.091868 2.209248 7 C 3.599693 4.485758 3.908031 2.540591 1.548082 8 H 3.226934 4.140068 3.544102 2.142848 1.099709 9 H 2.646799 3.730949 2.459283 2.140919 1.097967 10 H 3.519188 4.335591 3.738671 2.758098 2.160753 11 H 3.982791 4.699776 4.534382 2.772318 2.177858 12 C 4.884522 5.855477 4.989072 3.877878 2.540592 13 C 6.019611 6.942204 6.228275 4.884522 3.599694 14 H 5.067400 6.104312 4.933193 4.274209 2.873945 15 H 6.942205 7.906653 7.049464 5.855476 4.485759 16 H 6.228273 7.049461 6.611867 4.989071 3.908032 6 7 8 9 10 6 H 0.000000 7 C 2.873945 0.000000 8 H 2.558547 2.160753 0.000000 9 H 3.095699 2.177858 1.762684 0.000000 10 H 3.174245 1.099709 3.059390 2.514596 0.000000 11 H 2.666274 1.097967 2.514598 3.082310 1.762684 12 C 4.274208 1.504209 2.758099 2.772320 2.142847 13 C 5.067397 2.521576 3.519191 3.982794 3.226933 14 H 4.887138 2.209249 3.174244 2.666276 2.558549 15 H 6.104310 3.511954 4.335592 4.699780 4.140067 16 H 4.933190 2.789973 3.738674 4.534385 3.544100 11 12 13 14 15 11 H 0.000000 12 C 2.140919 0.000000 13 C 2.646798 1.333519 0.000000 14 H 3.095700 1.091868 2.093178 0.000000 15 H 3.730949 2.118948 1.086846 2.436602 0.000000 16 H 2.459282 2.118141 1.088507 3.076373 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999176 0.203168 -0.150326 2 1 0 3.922395 -0.326549 -0.370100 3 1 0 3.036873 1.289387 -0.209960 4 6 0 1.879457 -0.441046 0.180568 5 6 0 0.560299 0.212144 0.490103 6 1 0 1.890328 -1.531934 0.225536 7 6 0 -0.560299 -0.212142 -0.490101 8 1 0 0.243597 -0.053235 1.509237 9 1 0 0.673514 1.304073 0.470035 10 1 0 -0.243597 0.053238 -1.509235 11 1 0 -0.673512 -1.304072 -0.470035 12 6 0 -1.879457 0.441047 -0.180567 13 6 0 -2.999176 -0.203170 0.150323 14 1 0 -1.890330 1.531934 -0.225530 15 1 0 -3.922395 0.326545 0.370099 16 1 0 -3.036871 -1.289389 0.209955 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773019 1.3347688 1.3143448 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859489659 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) = -234.611710350 A.U. after 8 cycles Convg = 0.4441D-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 0.000014846 -0.000013720 0.000005757 2 1 -0.000009650 0.000007595 -0.000010147 3 1 -0.000002452 0.000005799 -0.000005309 4 6 -0.000021853 0.000006756 0.000027691 5 6 0.000014689 0.000016129 -0.000036534 6 1 0.000008615 -0.000001516 -0.000017267 7 6 -0.000014713 -0.000016039 0.000036736 8 1 0.000008674 0.000003802 0.000002163 9 1 -0.000000681 -0.000003719 0.000009034 10 1 -0.000008727 -0.000003849 -0.000002125 11 1 0.000000734 0.000003813 -0.000009055 12 6 0.000021866 -0.000006850 -0.000028018 13 6 -0.000014818 0.000013692 -0.000005918 14 1 -0.000008702 0.000001494 0.000017391 15 1 0.000009689 -0.000007591 0.000010236 16 1 0.000002483 -0.000005795 0.000005365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036736 RMS 0.000013618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015711 RMS 0.000006624 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= -1.56D-06 DEPred=-7.92D-07 R= 1.97D+00 SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.6538D-01 6.1360D-02 Trust test= 1.97D+00 RLast= 2.05D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00649 0.01705 0.01763 Eigenvalues --- 0.03144 0.03198 0.03198 0.03336 0.04028 Eigenvalues --- 0.04033 0.04858 0.05392 0.09212 0.09337 Eigenvalues --- 0.12842 0.12935 0.14600 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16091 0.21607 0.21944 Eigenvalues --- 0.22000 0.22055 0.27234 0.30184 0.31464 Eigenvalues --- 0.35065 0.35331 0.35424 0.35425 0.36367 Eigenvalues --- 0.36422 0.36648 0.36708 0.36806 0.37871 Eigenvalues --- 0.62904 0.68095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.14025922D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90188 0.20113 -0.13812 0.03085 0.00426 Iteration 1 RMS(Cart)= 0.00008879 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R2 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R3 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R4 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R5 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R6 2.92545 0.00000 0.00003 0.00000 0.00004 2.92549 R7 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R8 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R9 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R10 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R11 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R12 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R14 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A2 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A3 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A4 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A5 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A6 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A7 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A8 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A9 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A10 1.88828 0.00000 0.00000 -0.00002 -0.00002 1.88827 A11 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A12 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A13 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A14 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A15 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A16 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A17 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A18 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A19 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A20 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A21 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A22 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 D1 -3.13399 -0.00001 -0.00017 -0.00004 -0.00021 -3.13420 D2 -0.00675 0.00000 -0.00001 0.00000 0.00000 -0.00675 D3 0.01254 0.00000 0.00000 0.00005 0.00004 0.01259 D4 3.13978 0.00001 0.00016 0.00010 0.00026 3.14003 D5 2.06975 0.00000 -0.00013 0.00004 -0.00009 2.06967 D6 -2.10764 0.00000 -0.00018 0.00006 -0.00012 -2.10776 D7 -0.06712 0.00001 -0.00006 0.00008 0.00002 -0.06709 D8 -1.05789 0.00000 -0.00028 -0.00001 -0.00029 -1.05819 D9 1.04790 -0.00001 -0.00034 0.00002 -0.00032 1.04757 D10 3.08842 0.00000 -0.00022 0.00004 -0.00018 3.08824 D11 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D12 1.00351 0.00001 0.00006 0.00006 0.00012 1.00363 D13 3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D15 -1.11814 0.00000 0.00011 -0.00002 0.00009 -1.11805 D16 1.01995 0.00000 0.00004 -0.00007 -0.00003 1.01992 D17 1.11813 0.00000 -0.00011 0.00003 -0.00008 1.11805 D18 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D19 -1.00351 -0.00001 -0.00007 -0.00005 -0.00011 -1.00362 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 2.10764 0.00000 0.00018 -0.00006 0.00011 2.10776 D23 -1.04790 0.00001 0.00034 -0.00002 0.00032 -1.04758 D24 0.06711 -0.00001 0.00006 -0.00008 -0.00003 0.06709 D25 -3.08843 0.00000 0.00022 -0.00003 0.00018 -3.08824 D26 3.13398 0.00001 0.00017 0.00004 0.00022 3.13420 D27 -0.01254 0.00000 0.00000 -0.00005 -0.00004 -0.01259 D28 0.00675 0.00000 0.00001 -0.00001 0.00000 0.00675 D29 -3.13977 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000262 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.681679D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0919 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5481 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(5,9) 1.098 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(7,11) 1.098 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4789 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.869 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6515 -DE/DX = 0.0 ! ! A4 A(1,4,5) 125.2858 -DE/DX = 0.0 ! ! A5 A(1,4,6) 118.9809 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7286 -DE/DX = 0.0 ! ! A7 A(4,5,7) 112.675 -DE/DX = 0.0 ! ! A8 A(4,5,8) 109.7837 -DE/DX = 0.0 ! ! A9 A(4,5,9) 109.7347 -DE/DX = 0.0 ! ! A10 A(7,5,8) 108.1907 -DE/DX = 0.0 ! ! A11 A(7,5,9) 109.6109 -DE/DX = 0.0 ! ! A12 A(8,5,9) 106.6559 -DE/DX = 0.0 ! ! A13 A(5,7,10) 108.1906 -DE/DX = 0.0 ! ! A14 A(5,7,11) 109.6109 -DE/DX = 0.0 ! ! A15 A(5,7,12) 112.6751 -DE/DX = 0.0 ! ! A16 A(10,7,11) 106.6559 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.7837 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.7347 -DE/DX = 0.0 ! ! A19 A(7,12,13) 125.2858 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.7286 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9809 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.869 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6515 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.5641 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.387 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.7187 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8959 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 118.5881 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -120.759 -DE/DX = 0.0 ! ! D7 D(1,4,5,9) -3.8455 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) -60.6128 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) 60.04 -DE/DX = 0.0 ! ! D10 D(6,4,5,9) 176.9535 -DE/DX = 0.0 ! ! D11 D(4,5,7,10) -58.4388 -DE/DX = 0.0 ! ! D12 D(4,5,7,11) 57.4968 -DE/DX = 0.0 ! ! D13 D(4,5,7,12) -180.0 -DE/DX = 0.0 ! ! D14 D(8,5,7,10) -180.0001 -DE/DX = 0.0 ! ! D15 D(8,5,7,11) -64.0645 -DE/DX = 0.0 ! ! D16 D(8,5,7,12) 58.4387 -DE/DX = 0.0 ! ! D17 D(9,5,7,10) 64.0643 -DE/DX = 0.0 ! ! D18 D(9,5,7,11) -180.0001 -DE/DX = 0.0 ! ! D19 D(9,5,7,12) -57.4969 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) -118.5883 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) 60.6126 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 120.7589 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -60.0402 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) 3.8454 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) -176.9538 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 179.564 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -0.7187 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.387 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.8957 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998325 0.225142 0.135022 2 1 0 -3.923588 -0.283933 0.391858 3 1 0 -3.031748 1.312988 0.117078 4 6 0 -1.881190 -0.445411 -0.148952 5 6 0 -0.559519 0.178870 -0.504065 6 1 0 -1.896352 -1.536678 -0.116053 7 6 0 0.559536 -0.178870 0.504051 8 1 0 -0.244000 -0.159715 -1.501646 9 1 0 -0.668441 1.269889 -0.561892 10 1 0 0.244017 0.159716 1.501631 11 1 0 0.668458 -1.269889 0.561879 12 6 0 1.881208 0.445410 0.148939 13 6 0 2.998343 -0.225146 -0.135031 14 1 0 1.896371 1.536676 0.116035 15 1 0 3.923606 0.283928 -0.391870 16 1 0 3.031764 -1.312992 -0.117084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 H 1.088507 1.849606 0.000000 4 C 1.333519 2.118948 2.118141 0.000000 5 C 2.521577 3.511955 2.789975 1.504209 0.000000 6 H 2.093178 2.436602 3.076373 1.091868 2.209248 7 C 3.599693 4.485758 3.908031 2.540591 1.548082 8 H 3.226934 4.140068 3.544102 2.142848 1.099709 9 H 2.646799 3.730949 2.459283 2.140919 1.097967 10 H 3.519188 4.335591 3.738671 2.758098 2.160753 11 H 3.982791 4.699776 4.534382 2.772318 2.177858 12 C 4.884522 5.855477 4.989072 3.877878 2.540592 13 C 6.019611 6.942204 6.228275 4.884522 3.599694 14 H 5.067400 6.104312 4.933193 4.274209 2.873945 15 H 6.942205 7.906653 7.049464 5.855476 4.485759 16 H 6.228273 7.049461 6.611867 4.989071 3.908032 6 7 8 9 10 6 H 0.000000 7 C 2.873945 0.000000 8 H 2.558547 2.160753 0.000000 9 H 3.095699 2.177858 1.762684 0.000000 10 H 3.174245 1.099709 3.059390 2.514596 0.000000 11 H 2.666274 1.097967 2.514598 3.082310 1.762684 12 C 4.274208 1.504209 2.758099 2.772320 2.142847 13 C 5.067397 2.521576 3.519191 3.982794 3.226933 14 H 4.887138 2.209249 3.174244 2.666276 2.558549 15 H 6.104310 3.511954 4.335592 4.699780 4.140067 16 H 4.933190 2.789973 3.738674 4.534385 3.544100 11 12 13 14 15 11 H 0.000000 12 C 2.140919 0.000000 13 C 2.646798 1.333519 0.000000 14 H 3.095700 1.091868 2.093178 0.000000 15 H 3.730949 2.118948 1.086846 2.436602 0.000000 16 H 2.459282 2.118141 1.088507 3.076373 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999176 0.203168 -0.150326 2 1 0 3.922395 -0.326549 -0.370100 3 1 0 3.036873 1.289387 -0.209960 4 6 0 1.879457 -0.441046 0.180568 5 6 0 0.560299 0.212144 0.490103 6 1 0 1.890328 -1.531934 0.225536 7 6 0 -0.560299 -0.212142 -0.490101 8 1 0 0.243597 -0.053235 1.509237 9 1 0 0.673514 1.304073 0.470035 10 1 0 -0.243597 0.053238 -1.509235 11 1 0 -0.673512 -1.304072 -0.470035 12 6 0 -1.879457 0.441047 -0.180567 13 6 0 -2.999176 -0.203170 0.150323 14 1 0 -1.890330 1.531934 -0.225530 15 1 0 -3.922395 0.326545 0.370099 16 1 0 -3.036871 -1.289389 0.209955 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773019 1.3347688 1.3143448 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007050 0.365379 0.368717 0.684987 -0.032343 -0.047489 2 H 0.365379 0.568439 -0.043773 -0.024702 0.004904 -0.008201 3 H 0.368717 -0.043773 0.574892 -0.035268 -0.012413 0.006120 4 C 0.684987 -0.024702 -0.035268 4.770391 0.388361 0.367101 5 C -0.032343 0.004904 -0.012413 0.388361 5.054532 -0.056899 6 H -0.047489 -0.008201 0.006120 0.367101 -0.056899 0.610143 7 C -0.001595 -0.000103 0.000191 -0.041030 0.351928 -0.002107 8 H 0.000816 -0.000207 0.000154 -0.032391 0.363104 -0.001951 9 H -0.006775 0.000054 0.007093 -0.037947 0.367802 0.005400 10 H 0.001651 -0.000051 0.000066 0.000502 -0.044004 -0.000168 11 H 0.000082 0.000005 0.000020 -0.002065 -0.038447 0.004042 12 C -0.000045 0.000002 -0.000008 0.003959 -0.041030 0.000030 13 C -0.000001 0.000000 0.000000 -0.000045 -0.001595 0.000000 14 H 0.000000 0.000000 0.000000 0.000030 -0.002107 0.000006 15 H 0.000000 0.000000 0.000000 0.000002 -0.000103 0.000000 16 H 0.000000 0.000000 0.000000 -0.000008 0.000191 0.000000 7 8 9 10 11 12 1 C -0.001595 0.000816 -0.006775 0.001651 0.000082 -0.000045 2 H -0.000103 -0.000207 0.000054 -0.000051 0.000005 0.000002 3 H 0.000191 0.000154 0.007093 0.000066 0.000020 -0.000008 4 C -0.041030 -0.032391 -0.037947 0.000502 -0.002065 0.003959 5 C 0.351928 0.363104 0.367802 -0.044004 -0.038447 -0.041030 6 H -0.002107 -0.001951 0.005400 -0.000168 0.004042 0.000030 7 C 5.054532 -0.044004 -0.038447 0.363104 0.367802 0.388361 8 H -0.044004 0.596271 -0.035495 0.006301 -0.004591 0.000502 9 H -0.038447 -0.035495 0.597703 -0.004591 0.005350 -0.002065 10 H 0.363104 0.006301 -0.004591 0.596271 -0.035495 -0.032391 11 H 0.367802 -0.004591 0.005350 -0.035495 0.597702 -0.037947 12 C 0.388361 0.000502 -0.002065 -0.032391 -0.037947 4.770391 13 C -0.032343 0.001651 0.000082 0.000816 -0.006775 0.684987 14 H -0.056899 -0.000168 0.004042 -0.001951 0.005400 0.367101 15 H 0.004904 -0.000051 0.000005 -0.000207 0.000054 -0.024702 16 H -0.012413 0.000066 0.000020 0.000154 0.007093 -0.035268 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000045 0.000030 0.000002 -0.000008 5 C -0.001595 -0.002107 -0.000103 0.000191 6 H 0.000000 0.000006 0.000000 0.000000 7 C -0.032343 -0.056899 0.004904 -0.012413 8 H 0.001651 -0.000168 -0.000051 0.000066 9 H 0.000082 0.004042 0.000005 0.000020 10 H 0.000816 -0.001951 -0.000207 0.000154 11 H -0.006775 0.005400 0.000054 0.007093 12 C 0.684987 0.367101 -0.024702 -0.035268 13 C 5.007050 -0.047489 0.365379 0.368717 14 H -0.047489 0.610143 -0.008201 0.006120 15 H 0.365379 -0.008201 0.568439 -0.043773 16 H 0.368717 0.006120 -0.043773 0.574892 Mulliken atomic charges: 1 1 C -0.340435 2 H 0.138254 3 H 0.134209 4 C -0.041879 5 C -0.301883 6 H 0.123972 7 C -0.301883 8 H 0.149994 9 H 0.137768 10 H 0.149994 11 H 0.137768 12 C -0.041879 13 C -0.340435 14 H 0.123972 15 H 0.138254 16 H 0.134209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 4 C 0.082093 5 C -0.014121 7 C -0.014121 12 C 0.082093 13 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= -1.1432 YZ= -0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= -1.1432 YZ= -0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5347 YYYY= -100.4546 ZZZZ= -83.7475 XXXY= -8.2918 XXXZ= -27.3127 YYYX= 1.1986 YYYZ= -0.9522 ZZZX= 0.3391 ZZZY= -0.9001 XXYY= -187.1080 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= -0.2014 YYXZ= -0.4446 ZZXY= -0.0973 N-N= 2.114859489659D+02 E-N=-9.649384800781D+02 KE= 2.322230967791D+02 1|1|UNPC-CHWS-LAP87|FOpt|RB3LYP|6-31G(d)|C6H10|NY210|25-Oct-2012|0||# opt b3lyp/6-31g(d) geom=connectivity||hexadiene_antioptimisation||0,1| C,-2.9983252443,0.2251420459,0.1350215018|H,-3.9235879854,-0.283933420 4,0.3918583157|H,-3.0317477553,1.3129882417,0.1170775349|C,-1.88118991 56,-0.4454110899,-0.1489515547|C,-0.5595189684,0.1788695068,-0.5040647 109|H,-1.8963518557,-1.5366780552,-0.116052952|C,0.5595363338,-0.17886 95753,0.504050631|H,-0.2439995061,-0.1597148897,-1.5016457939|H,-0.668 4414607,1.2698887857,-0.5618921741|H,0.2440167044,0.1597161857,1.50163 11856|H,0.6684575094,-1.2698890389,0.561879438|C,1.8812081793,0.445409 6402,0.1489386742|C,2.9983431618,-0.225145537,-0.1350307698|H,1.896371 4138,1.5366764574,0.1160349808|H,3.9236063535,0.2839280415,-0.39186963 03|H,3.0317641054,-1.3129917386,-0.1170842965||Version=EM64W-G09RevC.0 1|State=1-A|HF=-234.6117104|RMSD=4.441e-009|RMSF=1.362e-005|Dipole=-0. 0000005,0.0000002,-0.0000013|Quadrupole=-0.1052959,1.840278,-1.7349821 ,0.0632846,-0.8555932,0.0756656|PG=C01 [X(C6H10)]||@ ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 3 minutes 51.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 12:17:33 2012.