Entering Link 1 = C:\G09W\l1.exe PID= 1116. 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 26-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\1_5_Hexadiene\GAUCHE_3_2_OPT_SL201 0.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.70282 0.95808 -0.26248 C 0.65975 0.91644 0.48201 C 1.69712 0.13547 -0.28723 C 2.27597 -0.96974 0.13293 C -2.53797 -0.68344 0.1813 C -1.35256 -0.40215 -0.31704 H -1.36262 1.65949 0.23608 H 1.01011 1.93643 0.61548 H 1.95577 0.53944 -1.2518 H 3.00764 -1.48617 -0.4589 H -2.95487 -1.67107 0.1253 H -0.77283 -1.17428 -0.78983 H -3.14303 0.06145 0.6653 H 2.04352 -1.4022 1.08866 H 0.51557 0.48301 1.46466 H -0.53622 1.32594 -1.27185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 estimate D2E/DX2 ! ! R2 R(1,6) 1.5084 estimate D2E/DX2 ! ! R3 R(1,7) 1.0844 estimate D2E/DX2 ! ! R4 R(1,16) 1.0872 estimate D2E/DX2 ! ! R5 R(2,3) 1.5092 estimate D2E/DX2 ! ! R6 R(2,8) 1.0867 estimate D2E/DX2 ! ! R7 R(2,15) 1.0836 estimate D2E/DX2 ! ! R8 R(3,4) 1.3165 estimate D2E/DX2 ! ! R9 R(3,9) 1.0773 estimate D2E/DX2 ! ! R10 R(4,10) 1.0735 estimate D2E/DX2 ! ! R11 R(4,14) 1.0745 estimate D2E/DX2 ! ! R12 R(5,6) 1.3163 estimate D2E/DX2 ! ! R13 R(5,11) 1.0735 estimate D2E/DX2 ! ! R14 R(5,13) 1.0748 estimate D2E/DX2 ! ! R15 R(6,12) 1.0751 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.7788 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.3133 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.6418 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.7442 estimate D2E/DX2 ! ! A5 A(6,1,16) 109.7279 estimate D2E/DX2 ! ! A6 A(7,1,16) 107.5326 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.8722 estimate D2E/DX2 ! ! A8 A(1,2,8) 108.4533 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.1864 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.0682 estimate D2E/DX2 ! ! A11 A(3,2,15) 110.2844 estimate D2E/DX2 ! ! A12 A(8,2,15) 107.8749 estimate D2E/DX2 ! ! A13 A(2,3,4) 125.0279 estimate D2E/DX2 ! ! A14 A(2,3,9) 115.3002 estimate D2E/DX2 ! ! A15 A(4,3,9) 119.6712 estimate D2E/DX2 ! ! A16 A(3,4,10) 121.8453 estimate D2E/DX2 ! ! A17 A(3,4,14) 121.7805 estimate D2E/DX2 ! ! A18 A(10,4,14) 116.3739 estimate D2E/DX2 ! ! A19 A(6,5,11) 121.7764 estimate D2E/DX2 ! ! A20 A(6,5,13) 121.9615 estimate D2E/DX2 ! ! A21 A(11,5,13) 116.262 estimate D2E/DX2 ! ! A22 A(1,6,5) 124.5354 estimate D2E/DX2 ! ! A23 A(1,6,12) 115.5485 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.9096 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 67.6854 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -171.9787 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -54.6741 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -170.6125 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -50.2766 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 67.0281 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -53.5404 estimate D2E/DX2 ! ! D8 D(16,1,2,8) 66.7956 estimate D2E/DX2 ! ! D9 D(16,1,2,15) -175.8998 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 120.8678 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -58.1978 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -0.5857 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -179.6513 estimate D2E/DX2 ! ! D14 D(16,1,6,5) -118.5377 estimate D2E/DX2 ! ! D15 D(16,1,6,12) 62.3968 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -117.2008 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 62.4695 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 122.8228 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -57.5069 estimate D2E/DX2 ! ! D20 D(15,2,3,4) 4.5293 estimate D2E/DX2 ! ! D21 D(15,2,3,9) -175.8004 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 179.8495 estimate D2E/DX2 ! ! D23 D(2,3,4,14) -0.3375 estimate D2E/DX2 ! ! D24 D(9,3,4,10) 0.1925 estimate D2E/DX2 ! ! D25 D(9,3,4,14) -179.9945 estimate D2E/DX2 ! ! D26 D(11,5,6,1) -179.439 estimate D2E/DX2 ! ! D27 D(11,5,6,12) -0.4117 estimate D2E/DX2 ! ! D28 D(13,5,6,1) 0.6463 estimate D2E/DX2 ! ! D29 D(13,5,6,12) 179.6737 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702821 0.958076 -0.262480 2 6 0 0.659755 0.916442 0.482009 3 6 0 1.697119 0.135472 -0.287235 4 6 0 2.275970 -0.969743 0.132930 5 6 0 -2.537972 -0.683439 0.181296 6 6 0 -1.352557 -0.402147 -0.317038 7 1 0 -1.362625 1.659486 0.236080 8 1 0 1.010109 1.936429 0.615482 9 1 0 1.955768 0.539440 -1.251801 10 1 0 3.007641 -1.486172 -0.458896 11 1 0 -2.954872 -1.671073 0.125304 12 1 0 -0.772826 -1.174276 -0.789829 13 1 0 -3.143034 0.061446 0.665296 14 1 0 2.043525 -1.402202 1.088664 15 1 0 0.515569 0.483012 1.464664 16 1 0 -0.536218 1.325936 -1.271851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553258 0.000000 3 C 2.537125 1.509230 0.000000 4 C 3.570158 2.508326 1.316475 0.000000 5 C 2.501857 3.588245 4.338909 4.822690 0.000000 6 C 1.508423 2.535064 3.096845 3.700114 1.316309 7 H 1.084379 2.168551 3.458108 4.490307 2.621782 8 H 2.159194 1.086709 2.128456 3.206414 4.431828 9 H 2.867422 2.197244 1.077255 2.073076 4.872669 10 H 4.447523 3.488613 2.092047 1.073452 5.639862 11 H 3.483466 4.459596 5.007477 5.277654 1.073482 12 H 2.197709 2.835659 2.840541 3.191938 2.073583 13 H 2.760318 3.902027 4.933546 5.541874 1.074807 14 H 3.865090 2.767482 2.092256 1.074467 4.725468 15 H 2.166377 1.083633 2.141494 2.642541 3.511660 16 H 1.087155 2.161958 2.715598 3.892551 3.186886 6 7 8 9 10 6 C 0.000000 7 H 2.134566 0.000000 8 H 3.452639 2.418782 0.000000 9 H 3.564461 3.805263 2.516465 0.000000 10 H 4.495171 5.429307 4.105924 2.416245 0.000000 11 H 2.091233 3.693257 5.382882 5.558523 5.993917 12 H 1.075084 3.070922 3.851005 3.255068 3.807719 13 H 2.094208 2.430600 4.557042 5.468228 6.441252 14 H 3.809131 4.658614 3.526798 3.042277 1.825243 15 H 2.729078 2.533993 1.754451 3.075149 3.713245 16 H 2.136433 1.751588 2.515125 2.613230 4.596497 11 12 13 14 15 11 H 0.000000 12 H 2.417768 0.000000 13 H 1.824451 3.043401 0.000000 14 H 5.097482 3.393010 5.405728 0.000000 15 H 4.298597 3.080472 3.768565 2.455618 0.000000 16 H 4.096827 2.557223 3.485249 4.435069 3.050458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702821 0.958076 -0.262480 2 6 0 0.659755 0.916442 0.482009 3 6 0 1.697119 0.135472 -0.287235 4 6 0 2.275970 -0.969743 0.132930 5 6 0 -2.537972 -0.683439 0.181296 6 6 0 -1.352557 -0.402147 -0.317038 7 1 0 -1.362625 1.659486 0.236080 8 1 0 1.010109 1.936429 0.615482 9 1 0 1.955768 0.539440 -1.251801 10 1 0 3.007641 -1.486172 -0.458896 11 1 0 -2.954872 -1.671073 0.125304 12 1 0 -0.772826 -1.174276 -0.789829 13 1 0 -3.143034 0.061446 0.665296 14 1 0 2.043525 -1.402202 1.088664 15 1 0 0.515569 0.483012 1.464664 16 1 0 -0.536218 1.325936 -1.271851 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0081694 1.9300435 1.6594660 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 217.6621668878 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=19758770. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609143246 A.U. after 13 cycles Convg = 0.6910D-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 -- -10.18375 -10.18344 -10.18310 -10.17806 -10.17102 Alpha occ. eigenvalues -- -10.16750 -0.81075 -0.76793 -0.71254 -0.63089 Alpha occ. eigenvalues -- -0.56117 -0.54629 -0.47254 -0.46007 -0.43076 Alpha occ. eigenvalues -- -0.42870 -0.39132 -0.36967 -0.36082 -0.33496 Alpha occ. eigenvalues -- -0.32699 -0.26018 -0.24719 Alpha virt. eigenvalues -- 0.02289 0.03389 0.11778 0.13007 0.13412 Alpha virt. eigenvalues -- 0.13828 0.15496 0.17745 0.18532 0.19424 Alpha virt. eigenvalues -- 0.19712 0.20486 0.23478 0.29616 0.30830 Alpha virt. eigenvalues -- 0.37471 0.38058 0.49147 0.49635 0.52748 Alpha virt. eigenvalues -- 0.53629 0.55805 0.58052 0.61914 0.63036 Alpha virt. eigenvalues -- 0.64235 0.66513 0.68013 0.69392 0.70684 Alpha virt. eigenvalues -- 0.72680 0.76249 0.84179 0.85552 0.86411 Alpha virt. eigenvalues -- 0.87218 0.89829 0.90784 0.93344 0.94104 Alpha virt. eigenvalues -- 0.94858 0.98074 0.99095 1.00413 1.07897 Alpha virt. eigenvalues -- 1.14623 1.15598 1.24296 1.28950 1.39072 Alpha virt. eigenvalues -- 1.42141 1.48835 1.51407 1.57833 1.63382 Alpha virt. eigenvalues -- 1.68712 1.71515 1.81147 1.85457 1.87402 Alpha virt. eigenvalues -- 1.89779 1.96322 1.99663 2.00359 2.06602 Alpha virt. eigenvalues -- 2.10226 2.19122 2.20766 2.25227 2.25892 Alpha virt. eigenvalues -- 2.35241 2.38456 2.44551 2.50471 2.51710 Alpha virt. eigenvalues -- 2.58186 2.62381 2.79507 2.80845 2.89538 Alpha virt. eigenvalues -- 2.91164 4.12434 4.14805 4.19064 4.34164 Alpha virt. eigenvalues -- 4.42719 4.50698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064331 0.346135 -0.047642 -0.002054 -0.034994 0.398319 2 C 0.346135 5.050823 0.403859 -0.035699 -0.001640 -0.047679 3 C -0.047642 0.403859 4.755215 0.694982 0.000240 -0.004697 4 C -0.002054 -0.035699 0.694982 4.994784 0.000183 0.000252 5 C -0.034994 -0.001640 0.000240 0.000183 4.997304 0.696098 6 C 0.398319 -0.047679 -0.004697 0.000252 0.696098 4.759312 7 H 0.364092 -0.029129 0.004438 -0.000089 -0.006397 -0.039353 8 H -0.036945 0.360653 -0.033339 0.001384 -0.000020 0.005492 9 H -0.001327 -0.058918 0.368516 -0.049101 -0.000012 -0.000468 10 H -0.000137 0.005513 -0.025161 0.365885 0.000001 -0.000036 11 H 0.005517 -0.000131 0.000003 0.000003 0.368019 -0.026525 12 H -0.059337 -0.003633 0.008768 0.002920 -0.046919 0.368316 13 H -0.013636 0.000169 0.000010 -0.000002 0.369149 -0.034574 14 H 0.000264 -0.013598 -0.034597 0.370989 -0.000015 0.000060 15 H -0.036829 0.367779 -0.038791 -0.006640 0.001736 -0.002364 16 H 0.367101 -0.045318 -0.005784 0.000288 0.000528 -0.035592 7 8 9 10 11 12 1 C 0.364092 -0.036945 -0.001327 -0.000137 0.005517 -0.059337 2 C -0.029129 0.360653 -0.058918 0.005513 -0.000131 -0.003633 3 C 0.004438 -0.033339 0.368516 -0.025161 0.000003 0.008768 4 C -0.000089 0.001384 -0.049101 0.365885 0.000003 0.002920 5 C -0.006397 -0.000020 -0.000012 0.000001 0.368019 -0.046919 6 C -0.039353 0.005492 -0.000468 -0.000036 -0.026525 0.368316 7 H 0.594730 -0.003790 -0.000072 0.000004 0.000043 0.005615 8 H -0.003790 0.600817 -0.002278 -0.000230 0.000004 0.000070 9 H -0.000072 -0.002278 0.612300 -0.009057 0.000000 0.000161 10 H 0.000004 -0.000230 -0.009057 0.571038 0.000000 0.000047 11 H 0.000043 0.000004 0.000000 0.000000 0.571584 -0.008498 12 H 0.005615 0.000070 0.000161 0.000047 -0.008498 0.593134 13 H 0.007404 -0.000019 0.000000 0.000000 -0.046152 0.006398 14 H -0.000010 0.000179 0.006637 -0.045461 0.000000 0.000088 15 H -0.002011 -0.033933 0.005510 0.000056 -0.000062 0.000063 16 H -0.034807 -0.001910 0.004517 0.000003 -0.000234 -0.001228 13 14 15 16 1 C -0.013636 0.000264 -0.036829 0.367101 2 C 0.000169 -0.013598 0.367779 -0.045318 3 C 0.000010 -0.034597 -0.038791 -0.005784 4 C -0.000002 0.370989 -0.006640 0.000288 5 C 0.369149 -0.000015 0.001736 0.000528 6 C -0.034574 0.000060 -0.002364 -0.035592 7 H 0.007404 -0.000010 -0.002011 -0.034807 8 H -0.000019 0.000179 -0.033933 -0.001910 9 H 0.000000 0.006637 0.005510 0.004517 10 H 0.000000 -0.045461 0.000056 0.000003 11 H -0.046152 0.000000 -0.000062 -0.000234 12 H 0.006398 0.000088 0.000063 -0.001228 13 H 0.578655 0.000000 0.000071 0.000220 14 H 0.000000 0.570928 0.006953 0.000030 15 H 0.000071 0.006953 0.585857 0.005884 16 H 0.000220 0.000030 0.005884 0.601697 Mulliken atomic charges: 1 1 C -0.312858 2 C -0.299186 3 C -0.046020 4 C -0.338082 5 C -0.343263 6 C -0.036563 7 H 0.139332 8 H 0.143863 9 H 0.123593 10 H 0.137534 11 H 0.136429 12 H 0.134035 13 H 0.132306 14 H 0.137553 15 H 0.146721 16 H 0.144606 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028921 2 C -0.008602 3 C 0.077573 4 C -0.062995 5 C -0.074527 6 C 0.097472 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 769.8944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1665 Y= 0.3534 Z= -0.0789 Tot= 0.3985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0781 YY= -36.6570 ZZ= -38.0407 XY= -0.6058 XZ= -1.6760 YZ= -0.1266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1528 YY= 1.2683 ZZ= -0.1155 XY= -0.6058 XZ= -1.6760 YZ= -0.1266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8474 YYY= -0.1059 ZZZ= -0.2197 XYY= -0.1629 XXY= -3.5154 XXZ= 0.5119 XZZ= 3.2194 YZZ= 0.7197 YYZ= 0.0076 XYZ= -1.4418 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -755.0481 YYYY= -213.6978 ZZZZ= -91.1870 XXXY= -8.4255 XXXZ= -23.9128 YYYX= 3.4411 YYYZ= 1.1494 ZZZX= -1.3439 ZZZY= -2.0996 XXYY= -149.1351 XXZZ= -142.7550 YYZZ= -51.2118 XXYZ= 1.4417 YYXZ= 0.2742 ZZXY= -2.7084 N-N= 2.176621668878D+02 E-N=-9.775602641303D+02 KE= 2.325028840419D+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 0.004448012 -0.010892935 0.006692206 2 6 -0.001398555 -0.004635050 -0.013246579 3 6 -0.011833604 0.015290584 0.005811675 4 6 0.005912157 -0.009871189 0.002428907 5 6 -0.010229356 -0.003747299 0.004020374 6 6 0.012410858 0.014952860 -0.004307070 7 1 -0.005198173 0.005625444 0.003043154 8 1 0.002347304 0.007884023 0.001620659 9 1 0.002553408 0.003488519 -0.009327008 10 1 0.006850905 -0.004999350 -0.005380756 11 1 -0.004106458 -0.009181738 -0.000380250 12 1 0.005341876 -0.007803873 -0.004532656 13 1 -0.005577084 0.006999558 0.004454631 14 1 -0.002144898 -0.003929849 0.008889785 15 1 -0.000441446 -0.002814435 0.007874023 16 1 0.001065055 0.003634730 -0.007661093 ------------------------------------------------------------------- Cartesian Forces: Max 0.015290584 RMS 0.007007887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022347380 RMS 0.005360911 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 0.00644 0.00655 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05425 0.05439 0.09173 0.09179 Eigenvalues --- 0.12728 0.12729 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27376 0.31428 0.31509 Eigenvalues --- 0.35143 0.35196 0.35470 0.35559 0.36328 Eigenvalues --- 0.36595 0.36629 0.36671 0.36794 0.36797 Eigenvalues --- 0.62818 0.62860 RFO step: Lambda=-4.38507063D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03796140 RMS(Int)= 0.00020040 Iteration 2 RMS(Cart)= 0.00033523 RMS(Int)= 0.00002507 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93523 0.00097 0.00000 0.00350 0.00350 2.93874 R2 2.85051 -0.00014 0.00000 -0.00044 -0.00044 2.85007 R3 2.04918 0.00820 0.00000 0.02284 0.02284 2.07202 R4 2.05443 0.00851 0.00000 0.02391 0.02391 2.07833 R5 2.85203 -0.00031 0.00000 -0.00097 -0.00097 2.85106 R6 2.05358 0.00836 0.00000 0.02345 0.02345 2.07703 R7 2.04777 0.00833 0.00000 0.02313 0.02313 2.07090 R8 2.48778 0.02235 0.00000 0.03533 0.03533 2.52311 R9 2.03572 0.01027 0.00000 0.02794 0.02794 2.06365 R10 2.02853 0.01004 0.00000 0.02696 0.02696 2.05549 R11 2.03045 0.00995 0.00000 0.02682 0.02682 2.05727 R12 2.48746 0.02226 0.00000 0.03517 0.03517 2.52263 R13 2.02859 0.01006 0.00000 0.02703 0.02703 2.05561 R14 2.03109 0.00999 0.00000 0.02696 0.02696 2.05805 R15 2.03161 0.01048 0.00000 0.02830 0.02830 2.05991 A1 1.95091 0.00427 0.00000 0.02234 0.02229 1.97320 A2 1.90788 -0.00083 0.00000 -0.00146 -0.00150 1.90637 A3 1.89616 -0.00131 0.00000 -0.00530 -0.00535 1.89081 A4 1.91540 -0.00142 0.00000 -0.00463 -0.00469 1.91071 A5 1.91511 -0.00096 0.00000 -0.00137 -0.00140 1.91372 A6 1.87680 0.00008 0.00000 -0.01085 -0.01090 1.86590 A7 1.95254 0.00427 0.00000 0.02209 0.02204 1.97458 A8 1.89287 -0.00153 0.00000 -0.00799 -0.00801 1.88486 A9 1.90566 -0.00053 0.00000 0.00202 0.00197 1.90763 A10 1.90360 -0.00089 0.00000 -0.00239 -0.00238 1.90122 A11 1.92483 -0.00159 0.00000 -0.00501 -0.00513 1.91970 A12 1.88277 0.00013 0.00000 -0.00993 -0.00996 1.87281 A13 2.18215 0.00174 0.00000 0.00777 0.00777 2.18992 A14 2.01237 -0.00052 0.00000 -0.00175 -0.00175 2.01062 A15 2.08866 -0.00123 0.00000 -0.00604 -0.00604 2.08262 A16 2.12660 0.00035 0.00000 0.00213 0.00213 2.12873 A17 2.12547 -0.00023 0.00000 -0.00142 -0.00142 2.12405 A18 2.03111 -0.00012 0.00000 -0.00070 -0.00071 2.03040 A19 2.12540 0.00041 0.00000 0.00247 0.00247 2.12786 A20 2.12863 -0.00030 0.00000 -0.00180 -0.00180 2.12683 A21 2.02916 -0.00011 0.00000 -0.00067 -0.00067 2.02849 A22 2.17355 0.00129 0.00000 0.00574 0.00574 2.17929 A23 2.01670 -0.00022 0.00000 -0.00027 -0.00027 2.01643 A24 2.09282 -0.00107 0.00000 -0.00548 -0.00548 2.08734 D1 1.18133 0.00003 0.00000 0.00102 0.00105 1.18238 D2 -3.00159 0.00057 0.00000 0.00650 0.00647 -2.99512 D3 -0.95424 -0.00043 0.00000 -0.00875 -0.00879 -0.96303 D4 -2.97775 0.00049 0.00000 0.00889 0.00893 -2.96882 D5 -0.87749 0.00103 0.00000 0.01437 0.01436 -0.86313 D6 1.16986 0.00003 0.00000 -0.00089 -0.00090 1.16896 D7 -0.93446 -0.00062 0.00000 -0.00793 -0.00788 -0.94234 D8 1.16580 -0.00008 0.00000 -0.00245 -0.00245 1.16335 D9 -3.07003 -0.00108 0.00000 -0.01770 -0.01772 -3.08775 D10 2.10954 0.00010 0.00000 0.00063 0.00061 2.11015 D11 -1.01574 0.00012 0.00000 0.00150 0.00149 -1.01426 D12 -0.01022 -0.00072 0.00000 -0.00919 -0.00918 -0.01941 D13 -3.13551 -0.00070 0.00000 -0.00832 -0.00831 3.13937 D14 -2.06887 0.00059 0.00000 0.00761 0.00762 -2.06125 D15 1.08903 0.00062 0.00000 0.00849 0.00850 1.09752 D16 -2.04554 -0.00038 0.00000 -0.01142 -0.01140 -2.05694 D17 1.09030 -0.00043 0.00000 -0.01381 -0.01380 1.07650 D18 2.14366 -0.00057 0.00000 -0.01379 -0.01379 2.12987 D19 -1.00369 -0.00062 0.00000 -0.01618 -0.01618 -1.01987 D20 0.07905 0.00075 0.00000 0.00273 0.00271 0.08177 D21 -3.06830 0.00070 0.00000 0.00034 0.00032 -3.06798 D22 3.13897 -0.00004 0.00000 -0.00167 -0.00167 3.13730 D23 -0.00589 -0.00008 0.00000 -0.00274 -0.00274 -0.00863 D24 0.00336 0.00001 0.00000 0.00080 0.00080 0.00416 D25 -3.14150 -0.00003 0.00000 -0.00027 -0.00027 3.14142 D26 -3.13180 0.00003 0.00000 0.00099 0.00099 -3.13081 D27 -0.00719 0.00001 0.00000 0.00014 0.00014 -0.00705 D28 0.01128 0.00004 0.00000 0.00134 0.00134 0.01262 D29 3.13590 0.00003 0.00000 0.00048 0.00048 3.13638 Item Value Threshold Converged? Maximum Force 0.022347 0.000450 NO RMS Force 0.005361 0.000300 NO Maximum Displacement 0.136032 0.001800 NO RMS Displacement 0.038102 0.001200 NO Predicted change in Energy=-2.220288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707579 0.947636 -0.258300 2 6 0 0.664562 0.906328 0.472382 3 6 0 1.717242 0.136636 -0.286341 4 6 0 2.329312 -0.969208 0.143958 5 6 0 -2.584996 -0.677484 0.180678 6 6 0 -1.381542 -0.399897 -0.325935 7 1 0 -1.366548 1.660802 0.251000 8 1 0 1.008227 1.941465 0.608196 9 1 0 1.970998 0.540604 -1.268668 10 1 0 3.079626 -1.481834 -0.453854 11 1 0 -3.022200 -1.671239 0.113014 12 1 0 -0.809949 -1.186949 -0.817929 13 1 0 -3.185360 0.079165 0.683800 14 1 0 2.106267 -1.404959 1.116356 15 1 0 0.530608 0.473760 1.470318 16 1 0 -0.546138 1.331862 -1.276083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555112 0.000000 3 C 2.557003 1.508716 0.000000 4 C 3.613697 2.529208 1.335170 0.000000 5 C 2.521589 3.626732 4.403425 4.923096 0.000000 6 C 1.508193 2.555401 3.145138 3.783563 1.334921 7 H 1.096464 2.177992 3.481606 4.537377 2.637639 8 H 2.163909 1.099118 2.135488 3.229985 4.466869 9 H 2.891590 2.207212 1.092039 2.098436 4.933703 10 H 4.503719 3.520478 2.122168 1.087721 5.756523 11 H 3.514804 4.512783 5.088242 5.397451 1.087784 12 H 2.209098 2.867211 2.901923 3.290531 2.099419 13 H 2.789479 3.943450 4.997998 5.639337 1.089076 14 H 3.916900 2.799154 2.120239 1.088661 4.838664 15 H 2.178483 1.095872 2.146534 2.660212 3.563078 16 H 1.099806 2.168871 2.744275 3.947107 3.211941 6 7 8 9 10 6 C 0.000000 7 H 2.139990 0.000000 8 H 3.473554 2.417834 0.000000 9 H 3.607328 3.834508 2.532184 0.000000 10 H 4.592273 5.490122 4.139761 2.446065 0.000000 11 H 2.121496 3.723267 5.435180 5.633234 6.131027 12 H 1.090058 3.092264 3.889290 3.304735 3.917691 13 H 2.121986 2.448871 4.589124 5.532910 6.555991 14 H 3.905786 4.712555 3.558437 3.080884 1.849026 15 H 2.765161 2.548530 1.767918 3.095358 3.744901 16 H 2.144684 1.764442 2.517573 2.638583 4.662522 11 12 13 14 15 11 H 0.000000 12 H 2.448518 0.000000 13 H 1.848332 3.082338 0.000000 14 H 5.232473 3.506181 5.512807 0.000000 15 H 4.366433 3.129077 3.818734 2.477413 0.000000 16 H 4.132685 2.573696 3.517937 4.499911 3.072204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709624 0.948213 -0.253708 2 6 0 0.664107 0.907343 0.474007 3 6 0 1.716654 0.141872 -0.289160 4 6 0 2.331693 -0.964077 0.136610 5 6 0 -2.583068 -0.681727 0.184367 6 6 0 -1.381192 -0.400383 -0.323917 7 1 0 -1.368873 1.658634 0.259056 8 1 0 1.006108 1.942722 0.612158 9 1 0 1.967610 0.549208 -1.270815 10 1 0 3.081726 -1.473526 -0.464263 11 1 0 -3.018543 -1.676102 0.114681 12 1 0 -0.809144 -1.184904 -0.819410 13 1 0 -3.183807 0.072304 0.690959 14 1 0 2.111487 -1.403107 1.108179 15 1 0 0.533038 0.471588 1.470939 16 1 0 -0.551019 1.335737 -1.270685 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0451159 1.8627950 1.6129481 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 215.5309398738 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=19758770. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611259336 A.U. after 12 cycles Convg = 0.4162D-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 0.000627514 -0.002611564 0.001979951 2 6 -0.000334547 -0.001544597 -0.002815533 3 6 -0.001069982 -0.000041240 0.001911465 4 6 -0.000204169 0.000820180 -0.000772053 5 6 0.000973745 -0.000355178 -0.000530666 6 6 -0.000234206 0.002067090 0.000392318 7 1 0.000087767 0.000550426 -0.000011827 8 1 -0.000085146 0.000429482 0.000303206 9 1 0.000406424 -0.000641287 -0.000228740 10 1 -0.000283694 0.000542533 0.000125637 11 1 0.000371517 0.000413571 -0.000220250 12 1 -0.000417814 -0.000584657 0.000151881 13 1 0.000440764 0.000038672 -0.000148711 14 1 -0.000216781 0.000319059 -0.000218232 15 1 0.000078422 0.000162898 0.000599772 16 1 -0.000139815 0.000434612 -0.000518217 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815533 RMS 0.000881547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002018679 RMS 0.000606061 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= -2.12D-03 DEPred=-2.22D-03 R= 9.53D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3630D-01 Trust test= 9.53D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00644 0.00655 0.01710 0.01717 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04003 Eigenvalues --- 0.04008 0.05347 0.05399 0.09384 0.09393 Eigenvalues --- 0.12854 0.12884 0.15900 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21776 0.21976 Eigenvalues --- 0.22000 0.22011 0.27316 0.30931 0.31472 Eigenvalues --- 0.34848 0.35181 0.35423 0.35521 0.36322 Eigenvalues --- 0.36564 0.36645 0.36700 0.36795 0.37707 Eigenvalues --- 0.62839 0.66918 RFO step: Lambda=-1.01615565D-04 EMin= 2.29953232D-03 Quartic linear search produced a step of -0.02044. Iteration 1 RMS(Cart)= 0.01801627 RMS(Int)= 0.00012888 Iteration 2 RMS(Cart)= 0.00023368 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93874 -0.00202 -0.00007 -0.00707 -0.00715 2.93159 R2 2.85007 -0.00190 0.00001 -0.00592 -0.00591 2.84416 R3 2.07202 0.00030 -0.00047 0.00178 0.00132 2.07333 R4 2.07833 0.00061 -0.00049 0.00270 0.00221 2.08055 R5 2.85106 -0.00188 0.00002 -0.00590 -0.00588 2.84518 R6 2.07703 0.00042 -0.00048 0.00214 0.00166 2.07869 R7 2.07090 0.00047 -0.00047 0.00227 0.00180 2.07270 R8 2.52311 -0.00199 -0.00072 -0.00162 -0.00234 2.52076 R9 2.06365 0.00006 -0.00057 0.00134 0.00076 2.06442 R10 2.05549 -0.00052 -0.00055 -0.00026 -0.00081 2.05468 R11 2.05727 -0.00028 -0.00055 0.00038 -0.00017 2.05711 R12 2.52263 -0.00198 -0.00072 -0.00160 -0.00231 2.52032 R13 2.05561 -0.00051 -0.00055 -0.00023 -0.00078 2.05483 R14 2.05805 -0.00029 -0.00055 0.00036 -0.00019 2.05786 R15 2.05991 0.00014 -0.00058 0.00155 0.00097 2.06088 A1 1.97320 0.00045 -0.00046 0.00380 0.00334 1.97654 A2 1.90637 -0.00033 0.00003 -0.00124 -0.00122 1.90515 A3 1.89081 -0.00001 0.00011 -0.00098 -0.00086 1.88994 A4 1.91071 0.00024 0.00010 0.00399 0.00408 1.91479 A5 1.91372 -0.00026 0.00003 -0.00198 -0.00195 1.91177 A6 1.86590 -0.00012 0.00022 -0.00410 -0.00387 1.86203 A7 1.97458 0.00031 -0.00045 0.00315 0.00269 1.97728 A8 1.88486 -0.00030 0.00016 -0.00266 -0.00250 1.88236 A9 1.90763 0.00011 -0.00004 0.00145 0.00140 1.90903 A10 1.90122 0.00016 0.00005 0.00174 0.00179 1.90301 A11 1.91970 -0.00015 0.00010 -0.00002 0.00008 1.91978 A12 1.87281 -0.00015 0.00020 -0.00409 -0.00389 1.86893 A13 2.18992 -0.00008 -0.00016 -0.00001 -0.00017 2.18975 A14 2.01062 0.00083 0.00004 0.00497 0.00501 2.01563 A15 2.08262 -0.00076 0.00012 -0.00495 -0.00483 2.07779 A16 2.12873 -0.00019 -0.00004 -0.00109 -0.00114 2.12759 A17 2.12405 -0.00025 0.00003 -0.00160 -0.00158 2.12247 A18 2.03040 0.00044 0.00001 0.00269 0.00270 2.03311 A19 2.12786 -0.00013 -0.00005 -0.00069 -0.00074 2.12712 A20 2.12683 -0.00031 0.00004 -0.00198 -0.00194 2.12489 A21 2.02849 0.00044 0.00001 0.00267 0.00268 2.03117 A22 2.17929 -0.00002 -0.00012 0.00017 0.00005 2.17934 A23 2.01643 0.00074 0.00001 0.00453 0.00454 2.02097 A24 2.08734 -0.00073 0.00011 -0.00467 -0.00456 2.08278 D1 1.18238 -0.00023 -0.00002 -0.02761 -0.02763 1.15475 D2 -2.99512 -0.00004 -0.00013 -0.02527 -0.02541 -3.02053 D3 -0.96303 -0.00034 0.00018 -0.03082 -0.03065 -0.99368 D4 -2.96882 0.00015 -0.00018 -0.02081 -0.02099 -2.98981 D5 -0.86313 0.00033 -0.00029 -0.01848 -0.01877 -0.88191 D6 1.16896 0.00004 0.00002 -0.02403 -0.02401 1.14494 D7 -0.94234 -0.00018 0.00016 -0.02688 -0.02672 -0.96906 D8 1.16335 0.00000 0.00005 -0.02455 -0.02450 1.13885 D9 -3.08775 -0.00029 0.00036 -0.03010 -0.02974 -3.11749 D10 2.11015 0.00004 -0.00001 0.00762 0.00762 2.11777 D11 -1.01426 0.00001 -0.00003 0.00574 0.00572 -1.00854 D12 -0.01941 -0.00002 0.00019 0.00373 0.00392 -0.01549 D13 3.13937 -0.00005 0.00017 0.00186 0.00202 3.14139 D14 -2.06125 0.00014 -0.00016 0.00752 0.00737 -2.05388 D15 1.09752 0.00011 -0.00017 0.00564 0.00547 1.10299 D16 -2.05694 -0.00017 0.00023 -0.01002 -0.00979 -2.06673 D17 1.07650 -0.00015 0.00028 -0.00881 -0.00853 1.06797 D18 2.12987 -0.00010 0.00028 -0.00989 -0.00961 2.12026 D19 -1.01987 -0.00008 0.00033 -0.00868 -0.00835 -1.02822 D20 0.08177 0.00008 -0.00006 -0.00595 -0.00601 0.07576 D21 -3.06798 0.00010 -0.00001 -0.00474 -0.00474 -3.07272 D22 3.13730 0.00015 0.00003 0.00480 0.00483 -3.14106 D23 -0.00863 0.00007 0.00006 0.00239 0.00245 -0.00618 D24 0.00416 0.00012 -0.00002 0.00350 0.00349 0.00765 D25 3.14142 0.00004 0.00001 0.00109 0.00110 -3.14067 D26 -3.13081 -0.00014 -0.00002 -0.00473 -0.00475 -3.13556 D27 -0.00705 -0.00010 0.00000 -0.00270 -0.00270 -0.00975 D28 0.01262 -0.00006 -0.00003 -0.00217 -0.00219 0.01042 D29 3.13638 -0.00002 -0.00001 -0.00013 -0.00015 3.13623 Item Value Threshold Converged? Maximum Force 0.002019 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.057088 0.001800 NO RMS Displacement 0.017993 0.001200 NO Predicted change in Energy=-5.247695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709015 0.951073 -0.247857 2 6 0 0.666776 0.908370 0.467686 3 6 0 1.707483 0.126913 -0.289344 4 6 0 2.324325 -0.970351 0.152115 5 6 0 -2.577831 -0.682560 0.173765 6 6 0 -1.377359 -0.394889 -0.331070 7 1 0 -1.364991 1.658226 0.275012 8 1 0 1.015207 1.944451 0.590652 9 1 0 1.953211 0.510395 -1.282315 10 1 0 3.069699 -1.490081 -0.444962 11 1 0 -3.012955 -1.675562 0.090178 12 1 0 -0.808356 -1.176893 -0.835104 13 1 0 -3.177271 0.066537 0.688925 14 1 0 2.110887 -1.388853 1.134100 15 1 0 0.541068 0.489231 1.473441 16 1 0 -0.558347 1.350683 -1.262629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551331 0.000000 3 C 2.553512 1.505602 0.000000 4 C 3.612894 2.525202 1.333930 0.000000 5 C 2.517736 3.625593 4.385616 4.910644 0.000000 6 C 1.505065 2.552447 3.128940 3.777181 1.333696 7 H 1.097161 2.174278 3.479010 4.531620 2.638278 8 H 2.159361 1.099995 2.134733 3.225240 4.470448 9 H 2.889939 2.208122 1.092443 2.094737 4.906491 10 H 4.502973 3.515613 2.120028 1.087292 5.738424 11 H 3.510216 4.512166 5.067098 5.384024 1.087369 12 H 2.209744 2.867333 2.885691 3.291042 2.096001 13 H 2.784287 3.941362 4.982116 5.624133 1.088975 14 H 3.916237 2.794065 2.118130 1.088574 4.837889 15 H 2.176895 1.096824 2.144576 2.656367 3.576280 16 H 1.100978 2.165769 2.752977 3.962133 3.205561 6 7 8 9 10 6 C 0.000000 7 H 2.140740 0.000000 8 H 3.470800 2.418036 0.000000 9 H 3.580098 3.840996 2.538577 0.000000 10 H 4.581348 5.486044 4.133938 2.439182 0.000000 11 H 2.119610 3.723451 5.438847 5.596869 6.108965 12 H 1.090571 3.095174 3.885995 3.266985 3.910194 13 H 2.119667 2.447275 4.594898 5.514041 6.537079 14 H 3.911848 4.701538 3.550601 3.077509 1.850136 15 H 2.778181 2.536896 1.766858 3.096576 3.740578 16 H 2.141403 1.763405 2.502656 2.648470 4.679876 11 12 13 14 15 11 H 0.000000 12 H 2.442350 0.000000 13 H 1.849435 3.079049 0.000000 14 H 5.236958 3.527701 5.502814 0.000000 15 H 4.385296 3.150602 3.823635 2.471171 0.000000 16 H 4.124723 2.575640 3.509467 4.513777 3.071952 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712307 0.950426 -0.245569 2 6 0 0.666717 0.912686 0.464006 3 6 0 1.706378 0.133242 -0.296527 4 6 0 2.328339 -0.961629 0.143690 5 6 0 -2.574494 -0.688067 0.186395 6 6 0 -1.377083 -0.397584 -0.324067 7 1 0 -1.368050 1.656370 0.279223 8 1 0 1.012661 1.949940 0.584070 9 1 0 1.946646 0.516103 -1.291073 10 1 0 3.072608 -1.479991 -0.455950 11 1 0 -3.007084 -1.682442 0.106034 12 1 0 -0.808012 -1.178607 -0.829544 13 1 0 -3.173858 0.059975 0.703176 14 1 0 2.120414 -1.379431 1.127154 15 1 0 0.546626 0.494534 1.470858 16 1 0 -0.567240 1.349109 -1.261521 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0295654 1.8723429 1.6192590 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 215.7944309228 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=19758770. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611319788 A.U. after 11 cycles Convg = 0.3905D-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 0.000325794 -0.000638723 0.000414887 2 6 -0.000168029 -0.000199981 -0.000722168 3 6 -0.000121999 0.000261168 0.000345375 4 6 0.000234384 -0.000039065 -0.000032398 5 6 -0.000174583 -0.000226923 -0.000076365 6 6 -0.000087966 0.000476910 -0.000011050 7 1 0.000055586 -0.000011346 -0.000110466 8 1 0.000014598 -0.000002144 0.000174851 9 1 0.000042723 -0.000247562 0.000051854 10 1 -0.000186272 0.000174782 0.000091850 11 1 0.000135801 0.000228475 -0.000028715 12 1 -0.000202189 0.000022407 0.000185674 13 1 0.000179807 -0.000105141 -0.000055710 14 1 -0.000026562 0.000090165 -0.000191173 15 1 0.000084139 0.000064072 0.000028991 16 1 -0.000105231 0.000152906 -0.000065438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722168 RMS 0.000220541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000576013 RMS 0.000157206 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= -6.05D-05 DEPred=-5.25D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 8.32D-02 DXNew= 5.6558D-01 2.4954D-01 Trust test= 1.15D+00 RLast= 8.32D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00262 0.00607 0.00652 0.01703 0.01710 Eigenvalues --- 0.03144 0.03194 0.03195 0.03207 0.03958 Eigenvalues --- 0.04049 0.04883 0.05394 0.09412 0.09467 Eigenvalues --- 0.12763 0.12940 0.14512 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.20724 0.21971 Eigenvalues --- 0.22001 0.22023 0.27761 0.30997 0.31481 Eigenvalues --- 0.34910 0.35186 0.35504 0.35531 0.36341 Eigenvalues --- 0.36634 0.36654 0.36713 0.36795 0.37460 Eigenvalues --- 0.62838 0.66180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.58345668D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18072 -0.18072 Iteration 1 RMS(Cart)= 0.01139293 RMS(Int)= 0.00002416 Iteration 2 RMS(Cart)= 0.00004750 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93159 -0.00023 -0.00129 -0.00071 -0.00200 2.92959 R2 2.84416 -0.00029 -0.00107 -0.00087 -0.00194 2.84222 R3 2.07333 -0.00009 0.00024 -0.00021 0.00002 2.07336 R4 2.08055 0.00010 0.00040 0.00041 0.00081 2.08136 R5 2.84518 -0.00030 -0.00106 -0.00094 -0.00200 2.84317 R6 2.07869 0.00002 0.00030 0.00016 0.00046 2.07915 R7 2.07270 -0.00001 0.00033 0.00006 0.00039 2.07308 R8 2.52076 -0.00022 -0.00042 -0.00011 -0.00053 2.52023 R9 2.06442 -0.00013 0.00014 -0.00026 -0.00012 2.06429 R10 2.05468 -0.00026 -0.00015 -0.00065 -0.00079 2.05389 R11 2.05711 -0.00020 -0.00003 -0.00047 -0.00050 2.05660 R12 2.52032 -0.00017 -0.00042 -0.00001 -0.00043 2.51989 R13 2.05483 -0.00026 -0.00014 -0.00064 -0.00078 2.05405 R14 2.05786 -0.00020 -0.00003 -0.00047 -0.00050 2.05736 R15 2.06088 -0.00021 0.00018 -0.00052 -0.00035 2.06053 A1 1.97654 0.00058 0.00060 0.00373 0.00433 1.98086 A2 1.90515 -0.00015 -0.00022 -0.00095 -0.00117 1.90398 A3 1.88994 -0.00012 -0.00016 0.00020 0.00004 1.88998 A4 1.91479 -0.00020 0.00074 -0.00154 -0.00080 1.91398 A5 1.91177 -0.00013 -0.00035 0.00032 -0.00004 1.91173 A6 1.86203 0.00000 -0.00070 -0.00208 -0.00278 1.85925 A7 1.97728 0.00046 0.00049 0.00309 0.00357 1.98084 A8 1.88236 -0.00012 -0.00045 -0.00060 -0.00105 1.88131 A9 1.90903 -0.00004 0.00025 0.00057 0.00082 1.90985 A10 1.90301 -0.00012 0.00032 -0.00075 -0.00042 1.90258 A11 1.91978 -0.00017 0.00001 -0.00052 -0.00051 1.91927 A12 1.86893 -0.00003 -0.00070 -0.00208 -0.00279 1.86614 A13 2.18975 0.00007 -0.00003 0.00041 0.00037 2.19012 A14 2.01563 0.00018 0.00091 0.00121 0.00211 2.01774 A15 2.07779 -0.00024 -0.00087 -0.00161 -0.00248 2.07530 A16 2.12759 -0.00006 -0.00021 -0.00040 -0.00061 2.12699 A17 2.12247 -0.00002 -0.00028 -0.00012 -0.00040 2.12207 A18 2.03311 0.00008 0.00049 0.00053 0.00101 2.03412 A19 2.12712 -0.00003 -0.00013 -0.00018 -0.00032 2.12680 A20 2.12489 -0.00005 -0.00035 -0.00033 -0.00068 2.12421 A21 2.03117 0.00008 0.00048 0.00051 0.00100 2.03217 A22 2.17934 0.00015 0.00001 0.00086 0.00087 2.18021 A23 2.02097 0.00009 0.00082 0.00069 0.00151 2.02248 A24 2.08278 -0.00025 -0.00082 -0.00155 -0.00237 2.08041 D1 1.15475 0.00006 -0.00499 0.01270 0.00771 1.16246 D2 -3.02053 0.00011 -0.00459 0.01329 0.00870 -3.01183 D3 -0.99368 -0.00001 -0.00554 0.01079 0.00525 -0.98843 D4 -2.98981 0.00008 -0.00379 0.01258 0.00879 -2.98102 D5 -0.88191 0.00013 -0.00339 0.01317 0.00978 -0.87213 D6 1.14494 0.00001 -0.00434 0.01067 0.00633 1.15127 D7 -0.96906 -0.00006 -0.00483 0.00972 0.00489 -0.96417 D8 1.13885 -0.00001 -0.00443 0.01031 0.00588 1.14473 D9 -3.11749 -0.00014 -0.00537 0.00780 0.00243 -3.11506 D10 2.11777 0.00000 0.00138 0.00383 0.00520 2.12297 D11 -1.00854 -0.00001 0.00103 0.00329 0.00433 -1.00421 D12 -0.01549 -0.00006 0.00071 0.00359 0.00430 -0.01119 D13 3.14139 -0.00006 0.00036 0.00306 0.00342 -3.13838 D14 -2.05388 0.00014 0.00133 0.00681 0.00814 -2.04574 D15 1.10299 0.00014 0.00099 0.00628 0.00727 1.11026 D16 -2.06673 -0.00008 -0.00177 -0.00868 -0.01045 -2.07718 D17 1.06797 -0.00007 -0.00154 -0.00830 -0.00984 1.05813 D18 2.12026 -0.00013 -0.00174 -0.00939 -0.01113 2.10913 D19 -1.02822 -0.00013 -0.00151 -0.00901 -0.01052 -1.03874 D20 0.07576 0.00007 -0.00109 -0.00614 -0.00722 0.06854 D21 -3.07272 0.00007 -0.00086 -0.00576 -0.00662 -3.07933 D22 -3.14106 0.00001 0.00087 0.00019 0.00106 -3.14000 D23 -0.00618 0.00004 0.00044 0.00158 0.00202 -0.00416 D24 0.00765 0.00000 0.00063 -0.00021 0.00042 0.00806 D25 -3.14067 0.00004 0.00020 0.00118 0.00138 -3.13929 D26 -3.13556 -0.00003 -0.00086 -0.00112 -0.00198 -3.13754 D27 -0.00975 -0.00002 -0.00049 -0.00055 -0.00104 -0.01080 D28 0.01042 -0.00005 -0.00040 -0.00193 -0.00232 0.00810 D29 3.13623 -0.00004 -0.00003 -0.00136 -0.00139 3.13485 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.037151 0.001800 NO RMS Displacement 0.011376 0.001200 NO Predicted change in Energy=-8.866893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708969 0.944898 -0.246349 2 6 0 0.666649 0.900958 0.467155 3 6 0 1.710649 0.126240 -0.290161 4 6 0 2.338407 -0.963986 0.152497 5 6 0 -2.588718 -0.676364 0.171085 6 6 0 -1.384711 -0.396250 -0.328952 7 1 0 -1.361581 1.655574 0.275978 8 1 0 1.012261 1.937640 0.595090 9 1 0 1.951691 0.506915 -1.285286 10 1 0 3.086417 -1.478002 -0.445465 11 1 0 -3.029104 -1.666458 0.085959 12 1 0 -0.820078 -1.183676 -0.829044 13 1 0 -3.184820 0.076796 0.683627 14 1 0 2.130547 -1.381771 1.135687 15 1 0 0.543014 0.479246 1.472314 16 1 0 -0.559124 1.344929 -1.261544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550272 0.000000 3 C 2.554734 1.504543 0.000000 4 C 3.617930 2.524243 1.333649 0.000000 5 C 2.517181 3.629465 4.397894 4.935548 0.000000 6 C 1.504037 2.554332 3.139387 3.796805 1.333467 7 H 1.097173 2.172490 3.478214 4.535114 2.637196 8 H 2.157820 1.100239 2.133679 3.220868 4.469882 9 H 2.889694 2.208540 1.092378 2.092922 4.912889 10 H 4.507222 3.513916 2.119069 1.086871 5.764540 11 H 3.508936 4.516140 5.081386 5.413693 1.086955 12 H 2.209685 2.869876 2.900147 3.314772 2.094209 13 H 2.783576 3.944606 4.991625 5.645473 1.088709 14 H 3.922532 2.792988 2.117417 1.088308 4.868215 15 H 2.176716 1.097029 2.143432 2.654859 3.582788 16 H 1.101408 2.165186 2.753299 3.965639 3.202702 6 7 8 9 10 6 C 0.000000 7 H 2.139265 0.000000 8 H 3.470788 2.411747 0.000000 9 H 3.586343 3.838585 2.542699 0.000000 10 H 4.601603 5.488577 4.129345 2.435734 0.000000 11 H 2.118870 3.721913 5.438876 5.604657 6.141460 12 H 1.090386 3.094453 3.889504 3.278561 3.936301 13 H 2.118840 2.446000 4.591957 5.517732 6.559014 14 H 3.933631 4.707390 3.544193 3.075750 1.850133 15 H 2.779779 2.538198 1.765398 3.096691 3.738663 16 H 2.140800 1.761935 2.503528 2.647078 4.682403 11 12 13 14 15 11 H 0.000000 12 H 2.439284 0.000000 13 H 1.849429 3.077169 0.000000 14 H 5.273042 3.550436 5.530361 0.000000 15 H 4.391588 3.149536 3.831545 2.469203 0.000000 16 H 4.121288 2.578565 3.505158 4.518400 3.072149 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712621 0.943998 -0.244867 2 6 0 0.666563 0.906439 0.462088 3 6 0 1.709467 0.133254 -0.298296 4 6 0 2.342977 -0.953752 0.144086 5 6 0 -2.584930 -0.682414 0.185760 6 6 0 -1.384288 -0.399589 -0.320800 7 1 0 -1.365066 1.653838 0.278804 8 1 0 1.009337 1.944584 0.585722 9 1 0 1.944438 0.512184 -1.295537 10 1 0 3.089799 -1.466811 -0.456178 11 1 0 -3.022426 -1.674176 0.105275 12 1 0 -0.819459 -1.186414 -0.821616 13 1 0 -3.181054 0.070072 0.699265 14 1 0 2.141254 -1.369712 1.129327 15 1 0 0.549182 0.486887 1.468900 16 1 0 -0.569008 1.341930 -1.261787 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1003451 1.8577132 1.6115241 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 215.6999447010 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=19758770. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611327565 A.U. after 10 cycles Convg = 0.2864D-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 0.000043772 0.000282771 -0.000029187 2 6 -0.000053981 0.000198631 0.000090804 3 6 0.000010459 -0.000010462 -0.000236857 4 6 0.000078995 -0.000143281 0.000136808 5 6 -0.000172344 0.000023725 0.000048847 6 6 0.000120469 -0.000158910 -0.000059326 7 1 -0.000007247 -0.000050134 -0.000010195 8 1 0.000002397 -0.000054690 0.000013732 9 1 -0.000076030 0.000010281 0.000041518 10 1 0.000015836 -0.000004460 0.000010969 11 1 -0.000000556 0.000003985 0.000007977 12 1 0.000056842 0.000018850 0.000002636 13 1 -0.000024594 -0.000027888 0.000005741 14 1 0.000021303 -0.000031649 -0.000017741 15 1 0.000013267 -0.000009519 -0.000072959 16 1 -0.000028587 -0.000047250 0.000067230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282771 RMS 0.000084774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000245636 RMS 0.000058962 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= -7.78D-06 DEPred=-8.87D-06 R= 8.77D-01 SS= 1.41D+00 RLast= 3.58D-02 DXNew= 5.6558D-01 1.0733D-01 Trust test= 8.77D-01 RLast= 3.58D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00266 0.00516 0.00653 0.01696 0.01706 Eigenvalues --- 0.03127 0.03195 0.03197 0.03208 0.03969 Eigenvalues --- 0.04050 0.05146 0.05394 0.09445 0.09470 Eigenvalues --- 0.12764 0.12980 0.15503 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16101 0.21552 0.21973 Eigenvalues --- 0.22010 0.22190 0.27668 0.31469 0.31753 Eigenvalues --- 0.35010 0.35186 0.35503 0.35552 0.36356 Eigenvalues --- 0.36629 0.36652 0.36712 0.36796 0.37317 Eigenvalues --- 0.62853 0.68248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.92983831D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84150 0.21293 -0.05443 Iteration 1 RMS(Cart)= 0.00401736 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92959 0.00000 -0.00007 -0.00004 -0.00011 2.92948 R2 2.84222 0.00014 -0.00001 0.00025 0.00024 2.84246 R3 2.07336 -0.00003 0.00007 -0.00015 -0.00009 2.07327 R4 2.08136 -0.00008 -0.00001 -0.00014 -0.00014 2.08122 R5 2.84317 0.00015 0.00000 0.00029 0.00028 2.84346 R6 2.07915 -0.00005 0.00002 -0.00011 -0.00009 2.07906 R7 2.07308 -0.00006 0.00004 -0.00017 -0.00013 2.07296 R8 2.52023 0.00025 -0.00004 0.00034 0.00029 2.52052 R9 2.06429 -0.00005 0.00006 -0.00020 -0.00014 2.06416 R10 2.05389 0.00001 0.00008 -0.00013 -0.00005 2.05384 R11 2.05660 -0.00001 0.00007 -0.00013 -0.00006 2.05655 R12 2.51989 0.00020 -0.00006 0.00030 0.00024 2.52013 R13 2.05405 0.00000 0.00008 -0.00015 -0.00007 2.05398 R14 2.05736 -0.00001 0.00007 -0.00012 -0.00005 2.05731 R15 2.06053 0.00002 0.00011 -0.00011 0.00000 2.06053 A1 1.98086 -0.00012 -0.00050 0.00029 -0.00021 1.98065 A2 1.90398 0.00008 0.00012 0.00043 0.00055 1.90453 A3 1.88998 0.00003 -0.00005 -0.00003 -0.00009 1.88989 A4 1.91398 0.00003 0.00035 -0.00019 0.00016 1.91414 A5 1.91173 0.00001 -0.00010 -0.00031 -0.00041 1.91132 A6 1.85925 -0.00001 0.00023 -0.00023 0.00000 1.85925 A7 1.98084 -0.00007 -0.00042 0.00037 -0.00005 1.98079 A8 1.88131 0.00003 0.00003 0.00031 0.00034 1.88165 A9 1.90985 0.00003 -0.00005 0.00002 -0.00003 1.90981 A10 1.90258 0.00004 0.00016 0.00024 0.00040 1.90299 A11 1.91927 -0.00002 0.00008 -0.00064 -0.00056 1.91871 A12 1.86614 -0.00001 0.00023 -0.00031 -0.00008 1.86606 A13 2.19012 0.00000 -0.00007 0.00009 0.00002 2.19015 A14 2.01774 -0.00006 -0.00006 -0.00013 -0.00020 2.01755 A15 2.07530 0.00007 0.00013 0.00004 0.00017 2.07548 A16 2.12699 -0.00001 0.00003 -0.00011 -0.00008 2.12691 A17 2.12207 0.00004 -0.00002 0.00023 0.00021 2.12227 A18 2.03412 -0.00004 -0.00001 -0.00011 -0.00013 2.03399 A19 2.12680 -0.00002 0.00001 -0.00014 -0.00013 2.12667 A20 2.12421 0.00005 0.00000 0.00021 0.00022 2.12442 A21 2.03217 -0.00003 -0.00001 -0.00007 -0.00008 2.03209 A22 2.18021 0.00003 -0.00014 0.00033 0.00020 2.18041 A23 2.02248 -0.00007 0.00001 -0.00027 -0.00027 2.02221 A24 2.08041 0.00004 0.00013 -0.00005 0.00007 2.08048 D1 1.16246 -0.00007 -0.00273 -0.00338 -0.00611 1.15636 D2 -3.01183 -0.00004 -0.00276 -0.00263 -0.00539 -3.01722 D3 -0.98843 -0.00001 -0.00250 -0.00282 -0.00532 -0.99375 D4 -2.98102 -0.00006 -0.00254 -0.00310 -0.00564 -2.98666 D5 -0.87213 -0.00003 -0.00257 -0.00235 -0.00492 -0.87705 D6 1.15127 0.00000 -0.00231 -0.00254 -0.00485 1.14642 D7 -0.96417 -0.00001 -0.00223 -0.00316 -0.00539 -0.96956 D8 1.14473 0.00002 -0.00227 -0.00241 -0.00467 1.14005 D9 -3.11506 0.00004 -0.00200 -0.00260 -0.00460 -3.11966 D10 2.12297 0.00005 -0.00041 0.00391 0.00350 2.12647 D11 -1.00421 0.00004 -0.00037 0.00345 0.00308 -1.00114 D12 -0.01119 0.00001 -0.00047 0.00328 0.00281 -0.00838 D13 -3.13838 0.00001 -0.00043 0.00283 0.00239 -3.13598 D14 -2.04574 0.00001 -0.00089 0.00384 0.00295 -2.04279 D15 1.11026 0.00000 -0.00085 0.00339 0.00253 1.11279 D16 -2.07718 0.00000 0.00112 -0.00387 -0.00275 -2.07993 D17 1.05813 0.00000 0.00110 -0.00342 -0.00232 1.05581 D18 2.10913 -0.00003 0.00124 -0.00467 -0.00343 2.10570 D19 -1.03874 -0.00002 0.00121 -0.00422 -0.00301 -1.04175 D20 0.06854 -0.00003 0.00082 -0.00407 -0.00325 0.06529 D21 -3.07933 -0.00002 0.00079 -0.00361 -0.00282 -3.08216 D22 -3.14000 0.00002 0.00009 0.00050 0.00059 -3.13940 D23 -0.00416 0.00001 -0.00019 0.00076 0.00057 -0.00359 D24 0.00806 0.00001 0.00012 0.00003 0.00016 0.00822 D25 -3.13929 0.00001 -0.00016 0.00030 0.00014 -3.13915 D26 -3.13754 0.00000 0.00006 -0.00032 -0.00026 -3.13780 D27 -0.01080 0.00001 0.00002 0.00015 0.00016 -0.01063 D28 0.00810 0.00000 0.00025 -0.00058 -0.00033 0.00777 D29 3.13485 0.00000 0.00021 -0.00011 0.00010 3.13495 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.011943 0.001800 NO RMS Displacement 0.004016 0.001200 NO Predicted change in Energy=-1.095867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709480 0.946771 -0.244058 2 6 0 0.667523 0.902267 0.466607 3 6 0 1.708682 0.123902 -0.291177 4 6 0 2.337793 -0.964731 0.153941 5 6 0 -2.588006 -0.677572 0.169010 6 6 0 -1.383659 -0.395143 -0.329241 7 1 0 -1.362144 1.655334 0.280973 8 1 0 1.015080 1.938543 0.592136 9 1 0 1.946413 0.500596 -1.288533 10 1 0 3.083867 -1.481142 -0.444330 11 1 0 -3.026964 -1.668068 0.081666 12 1 0 -0.817514 -1.180960 -0.830153 13 1 0 -3.185729 0.073817 0.682204 14 1 0 2.133122 -1.378696 1.139381 15 1 0 0.545423 0.482458 1.472676 16 1 0 -0.561877 1.349311 -1.258507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550214 0.000000 3 C 2.554768 1.504692 0.000000 4 C 3.619132 2.524529 1.333804 0.000000 5 C 2.517533 3.630830 4.394958 4.934186 0.000000 6 C 1.504163 2.554211 3.135830 3.795669 1.333593 7 H 1.097128 2.172813 3.478880 4.535462 2.637750 8 H 2.157994 1.100191 2.134068 3.220339 4.472731 9 H 2.888558 2.208486 1.092306 2.093105 4.906472 10 H 4.508254 3.514138 2.119141 1.086846 5.761255 11 H 3.509161 4.517083 5.077057 5.411149 1.086920 12 H 2.209619 2.868232 2.893929 3.312274 2.094366 13 H 2.784209 3.947197 4.990515 5.645081 1.088681 14 H 3.924549 2.793456 2.117652 1.088279 4.870549 15 H 2.176590 1.096961 2.143107 2.654432 3.586585 16 H 1.101332 2.165015 2.755502 3.969621 3.201759 6 7 8 9 10 6 C 0.000000 7 H 2.139458 0.000000 8 H 3.471163 2.414171 0.000000 9 H 3.579381 3.839703 2.544010 0.000000 10 H 4.599069 5.489131 4.128969 2.435932 0.000000 11 H 2.118875 3.722412 5.441171 5.595983 6.136275 12 H 1.090386 3.094477 3.887493 3.267573 3.931888 13 H 2.119056 2.446967 4.596967 5.514057 6.557043 14 H 3.935985 4.707344 3.543102 3.075933 1.850015 15 H 2.781806 2.536652 1.765250 3.096348 3.738226 16 H 2.140556 1.761838 2.501772 2.648158 4.686769 11 12 13 14 15 11 H 0.000000 12 H 2.439335 0.000000 13 H 1.849328 3.077358 0.000000 14 H 5.275319 3.553086 5.532539 0.000000 15 H 4.395637 3.150806 3.835796 2.468961 0.000000 16 H 4.120351 2.578974 3.503975 4.522711 3.071955 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713525 0.945372 -0.243201 2 6 0 0.667386 0.908465 0.460279 3 6 0 1.707361 0.131190 -0.300244 4 6 0 2.342826 -0.953525 0.145415 5 6 0 -2.583847 -0.684333 0.185677 6 6 0 -1.383209 -0.399297 -0.319986 7 1 0 -1.365993 1.653430 0.282756 8 1 0 1.011792 1.946451 0.580243 9 1 0 1.938406 0.505156 -1.300194 10 1 0 3.087606 -1.469355 -0.454965 11 1 0 -3.019617 -1.676736 0.104219 12 1 0 -0.816846 -1.184836 -0.821087 13 1 0 -3.181595 0.066708 0.699351 14 1 0 2.144914 -1.364684 1.133408 15 1 0 0.552175 0.491839 1.468481 16 1 0 -0.572793 1.344794 -1.259856 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0910753 1.8590943 1.6119967 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 215.7044615200 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=19758770. SCF Done: E(RB3LYP) = -234.611328857 A.U. after 8 cycles Convg = 0.7705D-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 0.000054319 0.000149062 -0.000064457 2 6 -0.000067355 0.000064631 0.000106176 3 6 0.000062015 -0.000037129 -0.000114580 4 6 -0.000007745 0.000019141 0.000050760 5 6 -0.000014587 0.000047178 -0.000004618 6 6 -0.000026146 -0.000118860 0.000014143 7 1 0.000008709 -0.000021518 0.000013132 8 1 0.000014864 -0.000028159 -0.000010110 9 1 -0.000032031 0.000008841 -0.000005217 10 1 0.000019809 -0.000013265 -0.000009582 11 1 -0.000012849 -0.000018357 -0.000000476 12 1 0.000031427 0.000012065 0.000012063 13 1 -0.000014465 -0.000005235 0.000016130 14 1 0.000003486 -0.000018108 0.000001408 15 1 -0.000004480 -0.000017818 -0.000016227 16 1 -0.000014972 -0.000022468 0.000011455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149062 RMS 0.000044684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000090465 RMS 0.000021951 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= -1.29D-06 DEPred=-1.10D-06 R= 1.18D+00 SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.6558D-01 5.6266D-02 Trust test= 1.18D+00 RLast= 1.88D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00302 0.00413 0.00650 0.01691 0.01706 Eigenvalues --- 0.03120 0.03195 0.03197 0.03209 0.03968 Eigenvalues --- 0.04370 0.05094 0.05399 0.09413 0.09468 Eigenvalues --- 0.12878 0.13000 0.15136 0.15934 0.16000 Eigenvalues --- 0.16000 0.16006 0.16010 0.21379 0.21932 Eigenvalues --- 0.21973 0.22172 0.27481 0.30953 0.31493 Eigenvalues --- 0.34946 0.35190 0.35481 0.35560 0.36354 Eigenvalues --- 0.36641 0.36665 0.36718 0.36796 0.37531 Eigenvalues --- 0.62868 0.67644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.38923153D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34000 -0.28116 -0.09526 0.03642 Iteration 1 RMS(Cart)= 0.00251339 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92948 0.00000 0.00011 -0.00029 -0.00018 2.92929 R2 2.84246 0.00009 0.00018 0.00013 0.00031 2.84277 R3 2.07327 -0.00001 -0.00008 0.00002 -0.00005 2.07322 R4 2.08122 -0.00002 -0.00008 0.00001 -0.00007 2.08114 R5 2.84346 0.00009 0.00019 0.00011 0.00031 2.84376 R6 2.07906 -0.00002 -0.00006 -0.00002 -0.00008 2.07898 R7 2.07296 -0.00001 -0.00009 0.00006 -0.00003 2.07293 R8 2.52052 0.00003 0.00015 -0.00008 0.00008 2.52060 R9 2.06416 0.00000 -0.00008 0.00005 -0.00003 2.06413 R10 2.05384 0.00002 -0.00003 0.00008 0.00004 2.05388 R11 2.05655 0.00001 -0.00004 0.00004 0.00000 2.05655 R12 2.52013 0.00003 0.00014 -0.00007 0.00007 2.52019 R13 2.05398 0.00002 -0.00004 0.00007 0.00003 2.05401 R14 2.05731 0.00001 -0.00004 0.00005 0.00000 2.05731 R15 2.06053 0.00000 -0.00006 0.00007 0.00001 2.06054 A1 1.98065 -0.00004 0.00006 -0.00030 -0.00024 1.98042 A2 1.90453 0.00001 0.00016 -0.00001 0.00016 1.90469 A3 1.88989 0.00002 0.00000 0.00012 0.00013 1.89002 A4 1.91414 0.00000 -0.00014 0.00013 -0.00001 1.91413 A5 1.91132 0.00000 -0.00007 -0.00009 -0.00016 1.91116 A6 1.85925 0.00000 -0.00002 0.00018 0.00016 1.85941 A7 1.98079 -0.00003 0.00009 -0.00026 -0.00017 1.98062 A8 1.88165 0.00002 0.00015 -0.00001 0.00014 1.88179 A9 1.90981 0.00001 -0.00001 0.00016 0.00015 1.90996 A10 1.90299 -0.00001 0.00005 -0.00020 -0.00015 1.90283 A11 1.91871 0.00001 -0.00022 0.00016 -0.00007 1.91864 A12 1.86606 0.00000 -0.00005 0.00017 0.00012 1.86618 A13 2.19015 -0.00002 0.00004 -0.00018 -0.00014 2.19000 A14 2.01755 -0.00002 -0.00012 0.00003 -0.00009 2.01745 A15 2.07548 0.00004 0.00009 0.00015 0.00024 2.07572 A16 2.12691 0.00000 -0.00002 -0.00004 -0.00006 2.12684 A17 2.12227 0.00002 0.00010 0.00005 0.00015 2.12242 A18 2.03399 -0.00001 -0.00008 0.00000 -0.00009 2.03391 A19 2.12667 -0.00001 -0.00004 -0.00009 -0.00012 2.12655 A20 2.12442 0.00002 0.00010 0.00009 0.00019 2.12462 A21 2.03209 -0.00001 -0.00007 0.00000 -0.00007 2.03202 A22 2.18041 0.00000 0.00012 -0.00005 0.00007 2.18047 A23 2.02221 -0.00003 -0.00017 -0.00007 -0.00023 2.02198 A24 2.08048 0.00003 0.00005 0.00012 0.00017 2.08066 D1 1.15636 0.00001 -0.00062 0.00106 0.00045 1.15680 D2 -3.01722 -0.00001 -0.00040 0.00064 0.00024 -3.01698 D3 -0.99375 0.00001 -0.00038 0.00092 0.00054 -0.99321 D4 -2.98666 0.00000 -0.00064 0.00102 0.00038 -2.98628 D5 -0.87705 -0.00002 -0.00041 0.00059 0.00018 -0.87688 D6 1.14642 0.00000 -0.00040 0.00088 0.00047 1.14689 D7 -0.96956 0.00002 -0.00057 0.00129 0.00072 -0.96884 D8 1.14005 0.00000 -0.00035 0.00087 0.00051 1.14057 D9 -3.11966 0.00002 -0.00034 0.00115 0.00081 -3.11885 D10 2.12647 0.00001 0.00122 0.00228 0.00350 2.12997 D11 -1.00114 0.00001 0.00109 0.00198 0.00308 -0.99806 D12 -0.00838 0.00002 0.00107 0.00241 0.00348 -0.00490 D13 -3.13598 0.00002 0.00094 0.00211 0.00305 -3.13293 D14 -2.04279 0.00001 0.00121 0.00217 0.00339 -2.03940 D15 1.11279 0.00001 0.00109 0.00187 0.00296 1.11575 D16 -2.07993 -0.00001 -0.00119 -0.00226 -0.00345 -2.08338 D17 1.05581 -0.00001 -0.00106 -0.00191 -0.00297 1.05284 D18 2.10570 -0.00001 -0.00147 -0.00194 -0.00341 2.10229 D19 -1.04175 -0.00001 -0.00134 -0.00159 -0.00293 -1.04468 D20 0.06529 -0.00002 -0.00131 -0.00212 -0.00343 0.06186 D21 -3.08216 -0.00001 -0.00118 -0.00177 -0.00295 -3.08510 D22 -3.13940 0.00001 0.00009 0.00049 0.00058 -3.13882 D23 -0.00359 0.00001 0.00023 0.00043 0.00066 -0.00293 D24 0.00822 0.00000 -0.00005 0.00014 0.00009 0.00831 D25 -3.13915 0.00000 0.00009 0.00008 0.00017 -3.13899 D26 -3.13780 -0.00001 -0.00003 -0.00044 -0.00047 -3.13828 D27 -0.01063 0.00000 0.00009 -0.00013 -0.00004 -0.01067 D28 0.00777 -0.00001 -0.00017 -0.00035 -0.00052 0.00725 D29 3.13495 0.00000 -0.00004 -0.00004 -0.00008 3.13486 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008797 0.001800 NO RMS Displacement 0.002513 0.001200 NO Predicted change in Energy=-2.860624D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709522 0.946600 -0.243015 2 6 0 0.667694 0.901413 0.466980 3 6 0 1.708300 0.123118 -0.291956 4 6 0 2.339957 -0.963831 0.153791 5 6 0 -2.589888 -0.676600 0.167536 6 6 0 -1.384094 -0.395319 -0.327950 7 1 0 -1.361786 1.655248 0.282338 8 1 0 1.015735 1.937443 0.592808 9 1 0 1.943397 0.498718 -1.290328 10 1 0 3.085774 -1.479990 -0.445058 11 1 0 -3.029039 -1.667018 0.080055 12 1 0 -0.816926 -1.181853 -0.826587 13 1 0 -3.188661 0.075493 0.678475 14 1 0 2.137777 -1.376689 1.140210 15 1 0 0.546121 0.481003 1.472846 16 1 0 -0.562309 1.348952 -1.257553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550116 0.000000 3 C 2.554678 1.504855 0.000000 4 C 3.620294 2.524617 1.333844 0.000000 5 C 2.517758 3.632029 4.396033 4.938225 0.000000 6 C 1.504329 2.554068 3.135757 3.797873 1.333629 7 H 1.097099 2.172821 3.478888 4.536409 2.637978 8 H 2.157981 1.100146 2.134064 3.219269 4.473767 9 H 2.887117 2.208555 1.092288 2.093272 4.904836 10 H 4.509261 3.514258 2.119159 1.086868 5.764881 11 H 3.509349 4.518007 5.077928 5.415351 1.086938 12 H 2.209616 2.866603 2.892326 3.312791 2.094506 13 H 2.784619 3.949475 4.992418 5.649877 1.088683 14 H 3.926588 2.793588 2.117775 1.088279 4.877196 15 H 2.176603 1.096946 2.143191 2.654299 3.588654 16 H 1.101293 2.164997 2.755124 3.970391 3.200753 6 7 8 9 10 6 C 0.000000 7 H 2.139573 0.000000 8 H 3.471131 2.414256 0.000000 9 H 3.577383 3.838630 2.544934 0.000000 10 H 4.601081 5.489956 4.128084 2.436143 0.000000 11 H 2.118851 3.722646 5.441989 5.594057 6.140168 12 H 1.090392 3.094467 3.886301 3.264775 3.932623 13 H 2.119202 2.447452 4.599037 5.513014 6.561280 14 H 3.939817 4.709090 3.541482 3.076110 1.849985 15 H 2.781463 2.536981 1.765282 3.096422 3.738140 16 H 2.140554 1.761888 2.502075 2.646230 4.687384 11 12 13 14 15 11 H 0.000000 12 H 2.439432 0.000000 13 H 1.849306 3.077541 0.000000 14 H 5.282443 3.554789 5.540124 0.000000 15 H 4.397230 3.148076 3.839800 2.468813 0.000000 16 H 4.119469 2.579832 3.502518 4.524251 3.071976 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713765 0.944870 -0.242817 2 6 0 0.667451 0.908127 0.459858 3 6 0 1.706956 0.130581 -0.301353 4 6 0 2.345267 -0.951954 0.145655 5 6 0 -2.585516 -0.683819 0.184999 6 6 0 -1.383538 -0.400017 -0.318260 7 1 0 -1.365932 1.653260 0.283004 8 1 0 1.012118 1.946038 0.579297 9 1 0 1.935160 0.502739 -1.302609 10 1 0 3.089834 -1.467816 -0.455003 11 1 0 -3.021261 -1.676307 0.104205 12 1 0 -0.816015 -1.186506 -0.816564 13 1 0 -3.184442 0.068161 0.695927 14 1 0 2.150059 -1.361294 1.134941 15 1 0 0.552984 0.491633 1.468184 16 1 0 -0.573634 1.343367 -1.259876 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1006745 1.8572174 1.6108922 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 215.6874614815 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=19758770. SCF Done: E(RB3LYP) = -234.611329283 A.U. after 8 cycles Convg = 0.3314D-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 0.000008887 0.000022558 -0.000017006 2 6 -0.000014746 0.000000117 0.000019656 3 6 0.000033122 -0.000032569 0.000004577 4 6 -0.000013246 0.000036639 -0.000011629 5 6 0.000031244 0.000019248 -0.000018398 6 6 -0.000048980 -0.000028444 0.000018321 7 1 -0.000004672 -0.000004374 0.000003601 8 1 0.000018680 0.000002867 -0.000001138 9 1 -0.000010378 0.000005812 -0.000009429 10 1 0.000006652 -0.000011347 -0.000005865 11 1 -0.000008401 -0.000010908 0.000007072 12 1 0.000010925 0.000003406 0.000007445 13 1 -0.000002158 0.000002957 0.000007975 14 1 -0.000002299 -0.000002028 0.000002688 15 1 0.000000485 -0.000004145 -0.000003180 16 1 -0.000005115 0.000000210 -0.000004688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048980 RMS 0.000015803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027045 RMS 0.000008169 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= -4.26D-07 DEPred=-2.86D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.14D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00261 0.00350 0.00649 0.01701 0.01712 Eigenvalues --- 0.03131 0.03195 0.03197 0.03211 0.03972 Eigenvalues --- 0.04362 0.05017 0.05401 0.09363 0.09471 Eigenvalues --- 0.12788 0.13013 0.14780 0.15992 0.16000 Eigenvalues --- 0.16002 0.16006 0.16134 0.21372 0.21955 Eigenvalues --- 0.21976 0.22174 0.27885 0.30541 0.31481 Eigenvalues --- 0.35086 0.35221 0.35501 0.35579 0.36379 Eigenvalues --- 0.36640 0.36667 0.36722 0.36797 0.38110 Eigenvalues --- 0.62866 0.69540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.26203040D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36508 -0.40535 0.04999 -0.01495 0.00523 Iteration 1 RMS(Cart)= 0.00114525 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92929 0.00002 -0.00005 0.00007 0.00003 2.92932 R2 2.84277 0.00002 0.00012 -0.00001 0.00011 2.84288 R3 2.07322 0.00000 -0.00002 0.00002 0.00000 2.07321 R4 2.08114 0.00000 -0.00002 0.00003 0.00000 2.08115 R5 2.84376 0.00002 0.00011 -0.00002 0.00009 2.84385 R6 2.07898 0.00001 -0.00003 0.00005 0.00002 2.07900 R7 2.07293 0.00000 -0.00001 0.00000 -0.00001 2.07292 R8 2.52060 -0.00003 0.00002 -0.00006 -0.00004 2.52056 R9 2.06413 0.00001 -0.00001 0.00002 0.00001 2.06414 R10 2.05388 0.00001 0.00001 0.00002 0.00004 2.05392 R11 2.05655 0.00001 0.00000 0.00001 0.00001 2.05656 R12 2.52019 -0.00003 0.00002 -0.00007 -0.00004 2.52015 R13 2.05401 0.00001 0.00001 0.00003 0.00004 2.05405 R14 2.05731 0.00001 0.00000 0.00001 0.00001 2.05732 R15 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 A1 1.98042 -0.00001 -0.00005 -0.00002 -0.00008 1.98034 A2 1.90469 0.00001 0.00003 0.00009 0.00012 1.90481 A3 1.89002 0.00000 0.00006 -0.00001 0.00005 1.89007 A4 1.91413 -0.00001 -0.00004 -0.00004 -0.00008 1.91405 A5 1.91116 0.00000 -0.00003 0.00001 -0.00003 1.91113 A6 1.85941 0.00000 0.00005 -0.00002 0.00003 1.85943 A7 1.98062 0.00000 -0.00004 0.00000 -0.00004 1.98058 A8 1.88179 0.00001 0.00004 0.00011 0.00015 1.88195 A9 1.90996 0.00000 0.00006 0.00000 0.00005 1.91002 A10 1.90283 -0.00001 -0.00009 -0.00007 -0.00016 1.90267 A11 1.91864 0.00000 -0.00001 -0.00002 -0.00002 1.91862 A12 1.86618 0.00000 0.00004 -0.00002 0.00002 1.86620 A13 2.19000 0.00000 -0.00005 0.00004 -0.00001 2.18999 A14 2.01745 -0.00001 -0.00003 -0.00006 -0.00009 2.01736 A15 2.07572 0.00001 0.00008 0.00002 0.00010 2.07582 A16 2.12684 0.00001 -0.00002 0.00007 0.00005 2.12689 A17 2.12242 -0.00001 0.00005 -0.00007 -0.00002 2.12240 A18 2.03391 0.00000 -0.00003 0.00000 -0.00003 2.03388 A19 2.12655 0.00000 -0.00004 0.00005 0.00001 2.12656 A20 2.12462 0.00000 0.00007 -0.00004 0.00002 2.12464 A21 2.03202 0.00000 -0.00003 -0.00001 -0.00003 2.03199 A22 2.18047 0.00000 0.00002 0.00000 0.00002 2.18050 A23 2.02198 -0.00001 -0.00008 -0.00003 -0.00011 2.02186 A24 2.08066 0.00001 0.00006 0.00003 0.00009 2.08075 D1 1.15680 0.00001 0.00063 -0.00001 0.00062 1.15743 D2 -3.01698 0.00000 0.00052 -0.00002 0.00050 -3.01648 D3 -0.99321 0.00001 0.00062 0.00002 0.00064 -0.99256 D4 -2.98628 0.00000 0.00056 -0.00001 0.00055 -2.98573 D5 -0.87688 -0.00001 0.00046 -0.00003 0.00043 -0.87645 D6 1.14689 0.00000 0.00056 0.00001 0.00057 1.14746 D7 -0.96884 0.00001 0.00067 0.00001 0.00067 -0.96817 D8 1.14057 0.00000 0.00056 -0.00001 0.00055 1.14112 D9 -3.11885 0.00000 0.00066 0.00003 0.00069 -3.11816 D10 2.12997 0.00000 0.00115 0.00036 0.00151 2.13148 D11 -0.99806 0.00001 0.00101 0.00053 0.00154 -0.99652 D12 -0.00490 0.00000 0.00118 0.00029 0.00147 -0.00343 D13 -3.13293 0.00000 0.00104 0.00046 0.00150 -3.13144 D14 -2.03940 0.00000 0.00116 0.00034 0.00150 -2.03790 D15 1.11575 0.00001 0.00102 0.00051 0.00153 1.11728 D16 -2.08338 0.00000 -0.00120 0.00004 -0.00116 -2.08454 D17 1.05284 0.00000 -0.00104 -0.00008 -0.00113 1.05171 D18 2.10229 -0.00001 -0.00116 -0.00005 -0.00121 2.10108 D19 -1.04468 -0.00001 -0.00101 -0.00017 -0.00118 -1.04586 D20 0.06186 0.00000 -0.00116 0.00002 -0.00114 0.06073 D21 -3.08510 0.00000 -0.00100 -0.00010 -0.00110 -3.08621 D22 -3.13882 0.00000 0.00017 -0.00013 0.00004 -3.13878 D23 -0.00293 0.00000 0.00022 -0.00006 0.00017 -0.00276 D24 0.00831 0.00000 0.00001 0.00000 0.00001 0.00832 D25 -3.13899 0.00000 0.00006 0.00007 0.00014 -3.13885 D26 -3.13828 0.00000 -0.00016 0.00020 0.00004 -3.13823 D27 -0.01067 0.00000 -0.00002 0.00003 0.00001 -0.01065 D28 0.00725 0.00000 -0.00019 0.00008 -0.00011 0.00714 D29 3.13486 0.00000 -0.00005 -0.00009 -0.00014 3.13472 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003859 0.001800 NO RMS Displacement 0.001145 0.001200 YES Predicted change in Energy=-4.491003D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709530 0.946373 -0.242677 2 6 0 0.667754 0.900970 0.467202 3 6 0 1.708331 0.122995 -0.292195 4 6 0 2.340953 -0.963375 0.153531 5 6 0 -2.590815 -0.676075 0.166920 6 6 0 -1.384360 -0.395500 -0.327293 7 1 0 -1.361699 1.655172 0.282588 8 1 0 1.015955 1.936915 0.593384 9 1 0 1.942446 0.498445 -1.290860 10 1 0 3.086710 -1.479342 -0.445592 11 1 0 -3.030087 -1.666491 0.079776 12 1 0 -0.816665 -1.182537 -0.824545 13 1 0 -3.190028 0.076554 0.676563 14 1 0 2.139589 -1.376040 1.140204 15 1 0 0.546341 0.480139 1.472907 16 1 0 -0.562363 1.348484 -1.257319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550129 0.000000 3 C 2.554693 1.504902 0.000000 4 C 3.620713 2.524632 1.333822 0.000000 5 C 2.517805 3.632563 4.396812 4.940147 0.000000 6 C 1.504387 2.554062 3.136050 3.798899 1.333605 7 H 1.097098 2.172921 3.478941 4.536858 2.637956 8 H 2.158116 1.100158 2.133996 3.218816 4.474190 9 H 2.886573 2.208540 1.092293 2.093321 4.904597 10 H 4.509624 3.514317 2.119184 1.086887 5.766688 11 H 3.509419 4.518406 5.078704 5.417369 1.086959 12 H 2.209594 2.865853 2.891957 3.312886 2.094544 13 H 2.784683 3.950440 4.993453 5.652147 1.088689 14 H 3.927269 2.793564 2.117747 1.088285 4.879954 15 H 2.176652 1.096942 2.143212 2.654265 3.589454 16 H 1.101295 2.165048 2.754876 3.970445 3.200299 6 7 8 9 10 6 C 0.000000 7 H 2.139561 0.000000 8 H 3.471212 2.414376 0.000000 9 H 3.577043 3.838116 2.545183 0.000000 10 H 4.602084 5.490334 4.127749 2.436280 0.000000 11 H 2.118854 3.722646 5.442314 5.593896 6.142169 12 H 1.090396 3.094414 3.885871 3.264329 3.932942 13 H 2.119198 2.447455 4.599799 5.512806 6.563344 14 H 3.941221 4.709859 3.540796 3.076139 1.849989 15 H 2.781199 2.537357 1.765303 3.096426 3.738139 16 H 2.140586 1.761905 2.502486 2.645328 4.687348 11 12 13 14 15 11 H 0.000000 12 H 2.439517 0.000000 13 H 1.849309 3.077578 0.000000 14 H 5.285302 3.554873 5.543447 0.000000 15 H 4.397689 3.146516 3.841549 2.468710 0.000000 16 H 4.119170 2.580316 3.501761 4.524565 3.072032 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713825 0.944523 -0.242761 2 6 0 0.667474 0.907867 0.459784 3 6 0 1.706984 0.130479 -0.301673 4 6 0 2.346338 -0.951296 0.145621 5 6 0 -2.586387 -0.683418 0.184628 6 6 0 -1.383767 -0.400385 -0.317466 7 1 0 -1.365937 1.653179 0.282768 8 1 0 1.012236 1.945756 0.579256 9 1 0 1.934162 0.502195 -1.303333 10 1 0 3.090866 -1.467098 -0.455170 11 1 0 -3.022187 -1.675957 0.104479 12 1 0 -0.815664 -1.187481 -0.814158 13 1 0 -3.185803 0.069204 0.694044 14 1 0 2.151993 -1.360152 1.135282 15 1 0 0.553214 0.491249 1.468077 16 1 0 -0.573786 1.342481 -1.260045 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057625 1.8562656 1.6103315 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 215.6792925035 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=19758770. SCF Done: E(RB3LYP) = -234.611329339 A.U. after 7 cycles Convg = 0.5315D-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 0.000000699 -0.000005974 -0.000001716 2 6 -0.000000034 -0.000005309 -0.000006144 3 6 -0.000003008 -0.000007560 0.000006193 4 6 -0.000001422 0.000003207 -0.000012820 5 6 0.000007601 -0.000001379 -0.000000084 6 6 -0.000002913 0.000000167 0.000010607 7 1 0.000001541 0.000002422 0.000001331 8 1 0.000000396 0.000002838 -0.000001928 9 1 -0.000000185 0.000002492 -0.000004696 10 1 -0.000000413 -0.000001349 -0.000000340 11 1 -0.000002991 0.000001826 0.000003838 12 1 0.000000223 -0.000000460 0.000000890 13 1 -0.000000300 0.000002555 0.000003947 14 1 0.000000497 0.000000665 0.000001080 15 1 0.000000492 0.000002089 0.000001932 16 1 -0.000000183 0.000003769 -0.000002088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012820 RMS 0.000003814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005685 RMS 0.000002108 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.61D-08 DEPred=-4.49D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.00D-03 DXMaxT set to 3.36D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00256 0.00325 0.00644 0.01702 0.01721 Eigenvalues --- 0.03128 0.03195 0.03202 0.03239 0.03978 Eigenvalues --- 0.04290 0.05054 0.05396 0.09449 0.09542 Eigenvalues --- 0.12600 0.13024 0.14652 0.15996 0.16000 Eigenvalues --- 0.16005 0.16011 0.16094 0.21345 0.21970 Eigenvalues --- 0.21977 0.22210 0.28136 0.31073 0.31477 Eigenvalues --- 0.35065 0.35215 0.35509 0.35603 0.36389 Eigenvalues --- 0.36640 0.36663 0.36760 0.36796 0.37843 Eigenvalues --- 0.62865 0.68723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97372 0.06359 -0.06084 0.02173 0.00180 Iteration 1 RMS(Cart)= 0.00013337 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92932 -0.00001 0.00000 -0.00001 -0.00002 2.92930 R2 2.84288 0.00000 0.00001 -0.00001 0.00000 2.84288 R3 2.07321 0.00000 0.00000 0.00000 0.00000 2.07322 R4 2.08115 0.00000 0.00000 0.00001 0.00001 2.08115 R5 2.84385 0.00000 0.00001 -0.00001 0.00000 2.84385 R6 2.07900 0.00000 0.00000 0.00001 0.00001 2.07900 R7 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R8 2.52056 -0.00001 0.00000 -0.00001 -0.00001 2.52055 R9 2.06414 0.00000 0.00000 0.00001 0.00001 2.06414 R10 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R11 2.05656 0.00000 0.00000 0.00000 0.00001 2.05657 R12 2.52015 0.00000 0.00000 -0.00001 -0.00001 2.52014 R13 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R14 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 R15 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 A1 1.98034 0.00000 -0.00001 -0.00001 -0.00002 1.98032 A2 1.90481 0.00000 -0.00001 0.00000 0.00000 1.90480 A3 1.89007 0.00000 0.00001 -0.00001 0.00000 1.89007 A4 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A5 1.91113 0.00000 0.00000 0.00003 0.00004 1.91117 A6 1.85943 0.00000 0.00001 -0.00002 -0.00001 1.85942 A7 1.98058 0.00000 -0.00001 -0.00001 -0.00002 1.98057 A8 1.88195 0.00000 -0.00001 0.00000 -0.00001 1.88194 A9 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A10 1.90267 0.00000 -0.00001 0.00001 0.00000 1.90267 A11 1.91862 0.00000 0.00001 0.00002 0.00003 1.91865 A12 1.86620 0.00000 0.00001 -0.00002 -0.00001 1.86619 A13 2.18999 0.00000 -0.00001 0.00002 0.00002 2.19001 A14 2.01736 0.00000 0.00000 -0.00002 -0.00002 2.01734 A15 2.07582 0.00000 0.00001 0.00000 0.00001 2.07583 A16 2.12689 0.00000 0.00000 0.00002 0.00002 2.12692 A17 2.12240 0.00000 0.00000 -0.00002 -0.00002 2.12238 A18 2.03388 0.00000 0.00000 0.00000 -0.00001 2.03387 A19 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A20 2.12464 0.00000 0.00000 -0.00001 -0.00001 2.12463 A21 2.03199 0.00000 0.00000 -0.00001 -0.00001 2.03197 A22 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A23 2.02186 0.00000 0.00000 -0.00001 -0.00001 2.02185 A24 2.08075 0.00000 0.00001 0.00001 0.00001 2.08076 D1 1.15743 0.00000 0.00013 0.00001 0.00014 1.15757 D2 -3.01648 0.00000 0.00011 0.00002 0.00013 -3.01635 D3 -0.99256 0.00000 0.00012 0.00000 0.00012 -0.99245 D4 -2.98573 0.00000 0.00012 0.00001 0.00013 -2.98560 D5 -0.87645 0.00000 0.00009 0.00002 0.00012 -0.87633 D6 1.14746 0.00000 0.00011 0.00000 0.00010 1.14757 D7 -0.96817 0.00000 0.00013 -0.00001 0.00011 -0.96805 D8 1.14112 0.00000 0.00010 0.00000 0.00010 1.14122 D9 -3.11816 0.00000 0.00012 -0.00003 0.00009 -3.11807 D10 2.13148 0.00000 0.00000 0.00016 0.00016 2.13164 D11 -0.99652 0.00000 -0.00001 0.00010 0.00010 -0.99643 D12 -0.00343 0.00000 0.00002 0.00016 0.00018 -0.00326 D13 -3.13144 0.00000 0.00001 0.00010 0.00011 -3.13132 D14 -2.03790 0.00000 0.00000 0.00016 0.00016 -2.03773 D15 1.11728 0.00000 0.00000 0.00010 0.00010 1.11739 D16 -2.08454 0.00000 -0.00001 0.00005 0.00004 -2.08450 D17 1.05171 0.00000 -0.00001 0.00009 0.00008 1.05179 D18 2.10108 0.00000 0.00001 0.00005 0.00005 2.10113 D19 -1.04586 0.00000 0.00001 0.00008 0.00010 -1.04576 D20 0.06073 0.00000 -0.00001 0.00005 0.00005 0.06077 D21 -3.08621 0.00000 0.00000 0.00009 0.00009 -3.08612 D22 -3.13878 0.00000 0.00000 0.00004 0.00005 -3.13873 D23 -0.00276 0.00000 0.00000 -0.00001 0.00000 -0.00277 D24 0.00832 0.00000 0.00000 0.00001 0.00001 0.00832 D25 -3.13885 0.00000 0.00000 -0.00004 -0.00005 -3.13890 D26 -3.13823 0.00000 -0.00001 -0.00007 -0.00007 -3.13831 D27 -0.01065 0.00000 0.00000 -0.00001 -0.00001 -0.01066 D28 0.00714 0.00000 0.00000 -0.00002 -0.00002 0.00712 D29 3.13472 0.00000 0.00000 0.00004 0.00004 3.13477 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000536 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.497679D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5501 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5044 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1013 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5049 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1002 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0969 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3338 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0923 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0869 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0883 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3336 -DE/DX = 0.0 ! ! R13 R(5,11) 1.087 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0887 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0904 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.465 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.1374 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.2932 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.6667 -DE/DX = 0.0 ! ! A5 A(6,1,16) 109.4999 -DE/DX = 0.0 ! ! A6 A(7,1,16) 106.5377 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4789 -DE/DX = 0.0 ! ! A8 A(1,2,8) 107.8275 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.436 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.0151 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.9287 -DE/DX = 0.0 ! ! A12 A(8,2,15) 106.9253 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.4772 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.5864 -DE/DX = 0.0 ! ! A15 A(4,3,9) 118.9358 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.862 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.6046 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.5327 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.8428 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.7327 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.4242 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.9334 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.8442 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.218 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 66.3157 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -172.8313 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -56.8697 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -171.0698 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -50.2167 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 65.7448 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -55.4719 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 65.3812 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) -178.6572 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 122.125 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -57.0965 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -0.1966 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -179.4181 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) -116.7629 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) 64.0156 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -119.4351 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 60.2588 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 120.3829 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -59.9232 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) 3.4794 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) -176.8267 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.839 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) -0.1583 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.4764 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) -179.8428 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.8075 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.6103 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) 0.4093 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) 179.6065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709530 0.946373 -0.242677 2 6 0 0.667754 0.900970 0.467202 3 6 0 1.708331 0.122995 -0.292195 4 6 0 2.340953 -0.963375 0.153531 5 6 0 -2.590815 -0.676075 0.166920 6 6 0 -1.384360 -0.395500 -0.327293 7 1 0 -1.361699 1.655172 0.282588 8 1 0 1.015955 1.936915 0.593384 9 1 0 1.942446 0.498445 -1.290860 10 1 0 3.086710 -1.479342 -0.445592 11 1 0 -3.030087 -1.666491 0.079776 12 1 0 -0.816665 -1.182537 -0.824545 13 1 0 -3.190028 0.076554 0.676563 14 1 0 2.139589 -1.376040 1.140204 15 1 0 0.546341 0.480139 1.472907 16 1 0 -0.562363 1.348484 -1.257319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550129 0.000000 3 C 2.554693 1.504902 0.000000 4 C 3.620713 2.524632 1.333822 0.000000 5 C 2.517805 3.632563 4.396812 4.940147 0.000000 6 C 1.504387 2.554062 3.136050 3.798899 1.333605 7 H 1.097098 2.172921 3.478941 4.536858 2.637956 8 H 2.158116 1.100158 2.133996 3.218816 4.474190 9 H 2.886573 2.208540 1.092293 2.093321 4.904597 10 H 4.509624 3.514317 2.119184 1.086887 5.766688 11 H 3.509419 4.518406 5.078704 5.417369 1.086959 12 H 2.209594 2.865853 2.891957 3.312886 2.094544 13 H 2.784683 3.950440 4.993453 5.652147 1.088689 14 H 3.927269 2.793564 2.117747 1.088285 4.879954 15 H 2.176652 1.096942 2.143212 2.654265 3.589454 16 H 1.101295 2.165048 2.754876 3.970445 3.200299 6 7 8 9 10 6 C 0.000000 7 H 2.139561 0.000000 8 H 3.471212 2.414376 0.000000 9 H 3.577043 3.838116 2.545183 0.000000 10 H 4.602084 5.490334 4.127749 2.436280 0.000000 11 H 2.118854 3.722646 5.442314 5.593896 6.142169 12 H 1.090396 3.094414 3.885871 3.264329 3.932942 13 H 2.119198 2.447455 4.599799 5.512806 6.563344 14 H 3.941221 4.709859 3.540796 3.076139 1.849989 15 H 2.781199 2.537357 1.765303 3.096426 3.738139 16 H 2.140586 1.761905 2.502486 2.645328 4.687348 11 12 13 14 15 11 H 0.000000 12 H 2.439517 0.000000 13 H 1.849309 3.077578 0.000000 14 H 5.285302 3.554873 5.543447 0.000000 15 H 4.397689 3.146516 3.841549 2.468710 0.000000 16 H 4.119170 2.580316 3.501761 4.524565 3.072032 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713825 0.944523 -0.242761 2 6 0 0.667474 0.907867 0.459784 3 6 0 1.706984 0.130479 -0.301673 4 6 0 2.346338 -0.951296 0.145621 5 6 0 -2.586387 -0.683418 0.184628 6 6 0 -1.383767 -0.400385 -0.317466 7 1 0 -1.365937 1.653179 0.282768 8 1 0 1.012236 1.945756 0.579256 9 1 0 1.934162 0.502195 -1.303333 10 1 0 3.090866 -1.467098 -0.455170 11 1 0 -3.022187 -1.675957 0.104479 12 1 0 -0.815664 -1.187481 -0.814158 13 1 0 -3.185803 0.069204 0.694044 14 1 0 2.151993 -1.360152 1.135282 15 1 0 0.553214 0.491249 1.468077 16 1 0 -0.573786 1.342481 -1.260045 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057625 1.8562656 1.6103315 ********************************************************************** 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 -- -10.18778 -10.18756 -10.18744 -10.18300 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47015 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39005 -0.36727 -0.36042 -0.33537 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01897 0.02874 0.11466 0.12530 0.13009 Alpha virt. eigenvalues -- 0.13418 0.15068 0.17380 0.18028 0.18907 Alpha virt. eigenvalues -- 0.19362 0.20125 0.23669 0.29428 0.31094 Alpha virt. eigenvalues -- 0.37093 0.37666 0.49247 0.49560 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55685 0.57958 0.61595 0.62900 Alpha virt. eigenvalues -- 0.63980 0.66328 0.67688 0.68830 0.70119 Alpha virt. eigenvalues -- 0.72195 0.76130 0.83431 0.84660 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88743 0.89644 0.92161 0.92667 Alpha virt. eigenvalues -- 0.93610 0.96695 0.97784 1.00044 1.07854 Alpha virt. eigenvalues -- 1.14002 1.15091 1.23569 1.27753 1.38527 Alpha virt. eigenvalues -- 1.42077 1.47740 1.51559 1.57193 1.63024 Alpha virt. eigenvalues -- 1.68434 1.71001 1.80591 1.84180 1.87285 Alpha virt. eigenvalues -- 1.89312 1.94669 1.98398 1.98788 2.05190 Alpha virt. eigenvalues -- 2.09375 2.17600 2.19312 2.23506 2.24568 Alpha virt. eigenvalues -- 2.33399 2.36190 2.43007 2.48729 2.50197 Alpha virt. eigenvalues -- 2.57097 2.61792 2.77960 2.79474 2.87493 Alpha virt. eigenvalues -- 2.89327 4.10884 4.13186 4.18459 4.33352 Alpha virt. eigenvalues -- 4.42184 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066794 0.344350 -0.046794 -0.001487 -0.034875 0.395991 2 C 0.344350 5.052026 0.402617 -0.035079 -0.000981 -0.046181 3 C -0.046794 0.402617 4.767295 0.684269 0.000197 -0.003544 4 C -0.001487 -0.035079 0.684269 5.007558 0.000122 0.000576 5 C -0.034875 -0.000981 0.000197 0.000122 5.009171 0.685401 6 C 0.395991 -0.046181 -0.003544 0.000576 0.685401 4.771146 7 H 0.363186 -0.029086 0.004308 -0.000091 -0.006152 -0.039719 8 H -0.037634 0.359605 -0.034318 0.000964 -0.000035 0.005399 9 H -0.001344 -0.058211 0.366366 -0.047392 -0.000007 -0.000439 10 H -0.000124 0.005031 -0.024837 0.364646 0.000001 -0.000029 11 H 0.005046 -0.000119 0.000002 0.000002 0.366551 -0.026045 12 H -0.058080 -0.003506 0.008092 0.002269 -0.045464 0.366789 13 H -0.012368 0.000134 0.000009 -0.000001 0.367732 -0.034917 14 H 0.000224 -0.012320 -0.034785 0.369255 -0.000009 0.000022 15 H -0.036372 0.365763 -0.039244 -0.006400 0.001506 -0.002275 16 H 0.365010 -0.045820 -0.005499 0.000216 0.000224 -0.036259 7 8 9 10 11 12 1 C 0.363186 -0.037634 -0.001344 -0.000124 0.005046 -0.058080 2 C -0.029086 0.359605 -0.058211 0.005031 -0.000119 -0.003506 3 C 0.004308 -0.034318 0.366366 -0.024837 0.000002 0.008092 4 C -0.000091 0.000964 -0.047392 0.364646 0.000002 0.002269 5 C -0.006152 -0.000035 -0.000007 0.000001 0.366551 -0.045464 6 C -0.039719 0.005399 -0.000439 -0.000029 -0.026045 0.366789 7 H 0.596557 -0.003733 -0.000071 0.000003 0.000048 0.005396 8 H -0.003733 0.604318 -0.002071 -0.000211 0.000003 0.000061 9 H -0.000071 -0.002071 0.612346 -0.008274 0.000000 0.000132 10 H 0.000003 -0.000211 -0.008274 0.568992 0.000000 0.000036 11 H 0.000048 0.000003 0.000000 0.000000 0.569431 -0.007781 12 H 0.005396 0.000061 0.000132 0.000036 -0.007781 0.593643 13 H 0.007215 -0.000015 0.000000 0.000000 -0.044167 0.005910 14 H -0.000008 0.000149 0.006123 -0.043572 0.000000 0.000054 15 H -0.002256 -0.033752 0.005396 0.000060 -0.000046 0.000036 16 H -0.034637 -0.002237 0.004442 0.000004 -0.000217 -0.001114 13 14 15 16 1 C -0.012368 0.000224 -0.036372 0.365010 2 C 0.000134 -0.012320 0.365763 -0.045820 3 C 0.000009 -0.034785 -0.039244 -0.005499 4 C -0.000001 0.369255 -0.006400 0.000216 5 C 0.367732 -0.000009 0.001506 0.000224 6 C -0.034917 0.000022 -0.002275 -0.036259 7 H 0.007215 -0.000008 -0.002256 -0.034637 8 H -0.000015 0.000149 -0.033752 -0.002237 9 H 0.000000 0.006123 0.005396 0.004442 10 H 0.000000 -0.043572 0.000060 0.000004 11 H -0.044167 0.000000 -0.000046 -0.000217 12 H 0.005910 0.000054 0.000036 -0.001114 13 H 0.577877 0.000000 0.000049 0.000193 14 H 0.000000 0.570651 0.006851 0.000022 15 H 0.000049 0.006851 0.589717 0.005776 16 H 0.000193 0.000022 0.005776 0.606817 Mulliken atomic charges: 1 1 C -0.311522 2 C -0.298223 3 C -0.044134 4 C -0.339426 5 C -0.343382 6 C -0.035918 7 H 0.139040 8 H 0.143505 9 H 0.123005 10 H 0.138275 11 H 0.137291 12 H 0.133529 13 H 0.132350 14 H 0.137343 15 H 0.145189 16 H 0.143079 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029403 2 C -0.009529 3 C 0.078871 4 C -0.063808 5 C -0.073742 6 C 0.097611 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 790.1880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1513 Y= 0.3577 Z= -0.0770 Tot= 0.3959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1585 YY= -36.8591 ZZ= -38.0933 XY= -0.6751 XZ= -1.6055 YZ= -0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1215 YY= 1.1779 ZZ= -0.0564 XY= -0.6751 XZ= -1.6055 YZ= -0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9400 YYY= 0.1236 ZZZ= -0.1782 XYY= -0.4411 XXY= -4.3093 XXZ= 0.8177 XZZ= 3.4670 YZZ= 0.6888 YYZ= -0.0976 XYZ= -1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0821 YYYY= -212.0990 ZZZZ= -92.1656 XXXY= -9.6280 XXXZ= -24.4501 YYYX= 3.9226 YYYZ= 1.4200 ZZZX= -1.1601 ZZZY= -2.1085 XXYY= -153.7125 XXZZ= -148.1176 YYZZ= -51.0896 XXYZ= 1.7947 YYXZ= 0.5420 ZZXY= -3.0970 N-N= 2.156792925035D+02 E-N=-9.733603237651D+02 KE= 2.322205841424D+02 1|1|UNPC-CHWS-LAP65|FOpt|RB3LYP|6-31G(d)|C6H10|SL2010|26-Nov-2012|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-0.7 095296604,0.9463734508,-0.2426766849|C,0.6677543974,0.9009702061,0.467 2023695|C,1.7083311998,0.1229948638,-0.2921949079|C,2.3409529492,-0.96 33750969,0.1535307515|C,-2.5908149962,-0.6760746258,0.1669198229|C,-1. 3843599719,-0.3954995402,-0.3272932546|H,-1.3616994556,1.6551717937,0. 2825880013|H,1.0159546088,1.9369149749,0.5933836028|H,1.9424458411,0.4 984448114,-1.2908603015|H,3.0867095795,-1.4793424401,-0.4455923471|H,- 3.0300870495,-1.6664911884,0.0797756562|H,-0.8166652296,-1.1825366667, -0.8245449873|H,-3.1900280311,0.0765542254,0.6765631168|H,2.1395889912 ,-1.376039626,1.1402039096|H,0.5463407211,0.4801392358,1.4729069688|H, -0.5623629039,1.3484844322,-1.2573188861||Version=EM64W-G09RevC.01|Sta te=1-A|HF=-234.6113293|RMSD=5.315e-009|RMSF=3.814e-006|Dipole=0.060232 4,0.1406252,-0.0293329|Quadrupole=-0.8246844,0.8799437,-0.0552592,-0.4 894281,-1.2003366,-0.0288117|PG=C01 [X(C6H10)]||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 4 minutes 56.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 16:01:48 2012.