Entering Link 1 = C:\G09W\l1.exe PID= 4084. 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 15-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=700MW %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\Diene gauche\diene_gauche_321G. -------------------- # opt b3lyp/6-31g(d) -------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 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; ------------------ diene_gauche_6-31G ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.69713 0.1356 -0.28706 H -1.95596 0.5399 -1.25144 C -0.65964 0.91635 0.48222 H -1.00995 1.93631 0.61601 H -0.5152 0.48262 1.46469 C 0.70277 0.95808 -0.26264 H 0.53579 1.3258 -1.27201 H 1.36266 1.65956 0.23564 C 1.35251 -0.40214 -0.31717 H 0.77275 -1.17427 -0.78989 C 2.53786 -0.68341 0.18131 H 2.95472 -1.67107 0.12554 H 3.14284 0.0615 0.66536 C -2.27586 -0.96978 0.13281 H -2.04311 -1.40265 1.08828 H -3.00767 -1.48597 -0.45905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0773 estimate D2E/DX2 ! ! R2 R(1,3) 1.5092 estimate D2E/DX2 ! ! R3 R(1,14) 1.3165 estimate D2E/DX2 ! ! R4 R(3,4) 1.0867 estimate D2E/DX2 ! ! R5 R(3,5) 1.0836 estimate D2E/DX2 ! ! R6 R(3,6) 1.5533 estimate D2E/DX2 ! ! R7 R(6,7) 1.0872 estimate D2E/DX2 ! ! R8 R(6,8) 1.0844 estimate D2E/DX2 ! ! R9 R(6,9) 1.5084 estimate D2E/DX2 ! ! R10 R(9,10) 1.0751 estimate D2E/DX2 ! ! R11 R(9,11) 1.3163 estimate D2E/DX2 ! ! R12 R(11,12) 1.0735 estimate D2E/DX2 ! ! R13 R(11,13) 1.0748 estimate D2E/DX2 ! ! R14 R(14,15) 1.0745 estimate D2E/DX2 ! ! R15 R(14,16) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.2978 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.6716 estimate D2E/DX2 ! ! A3 A(3,1,14) 125.0298 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.0685 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.286 estimate D2E/DX2 ! ! A6 A(1,3,6) 111.8651 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.8796 estimate D2E/DX2 ! ! A8 A(4,3,6) 108.4556 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.185 estimate D2E/DX2 ! ! A10 A(3,6,7) 108.6383 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.317 estimate D2E/DX2 ! ! A12 A(3,6,9) 111.7725 estimate D2E/DX2 ! ! A13 A(7,6,8) 107.536 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.7305 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.7446 estimate D2E/DX2 ! ! A16 A(6,9,10) 115.5469 estimate D2E/DX2 ! ! A17 A(6,9,11) 124.5337 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.9128 estimate D2E/DX2 ! ! A19 A(9,11,12) 121.777 estimate D2E/DX2 ! ! A20 A(9,11,13) 121.9606 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.2624 estimate D2E/DX2 ! ! A22 A(1,14,15) 121.7802 estimate D2E/DX2 ! ! A23 A(1,14,16) 121.844 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3756 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 57.5017 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 175.802 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -62.4734 estimate D2E/DX2 ! ! D4 D(14,1,3,4) -122.8301 estimate D2E/DX2 ! ! D5 D(14,1,3,5) -4.5298 estimate D2E/DX2 ! ! D6 D(14,1,3,6) 117.1948 estimate D2E/DX2 ! ! D7 D(2,1,14,15) 179.9841 estimate D2E/DX2 ! ! D8 D(2,1,14,16) -0.1982 estimate D2E/DX2 ! ! D9 D(3,1,14,15) 0.3294 estimate D2E/DX2 ! ! D10 D(3,1,14,16) -179.8529 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 53.5163 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 170.5927 estimate D2E/DX2 ! ! D13 D(1,3,6,9) -67.7064 estimate D2E/DX2 ! ! D14 D(4,3,6,7) -66.8172 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 50.2592 estimate D2E/DX2 ! ! D16 D(4,3,6,9) 171.9601 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 175.872 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -67.0516 estimate D2E/DX2 ! ! D19 D(5,3,6,9) 54.6494 estimate D2E/DX2 ! ! D20 D(3,6,9,10) 58.2095 estimate D2E/DX2 ! ! D21 D(3,6,9,11) -120.8444 estimate D2E/DX2 ! ! D22 D(7,6,9,10) -62.3783 estimate D2E/DX2 ! ! D23 D(7,6,9,11) 118.5678 estimate D2E/DX2 ! ! D24 D(8,6,9,10) 179.6637 estimate D2E/DX2 ! ! D25 D(8,6,9,11) 0.6098 estimate D2E/DX2 ! ! D26 D(6,9,11,12) 179.4262 estimate D2E/DX2 ! ! D27 D(6,9,11,13) -0.6497 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 0.411 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -179.6649 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 -1.697131 0.135601 -0.287060 2 1 0 -1.955958 0.539903 -1.251441 3 6 0 -0.659636 0.916354 0.482222 4 1 0 -1.009946 1.936311 0.616014 5 1 0 -0.515200 0.482624 1.464693 6 6 0 0.702767 0.958082 -0.262640 7 1 0 0.535785 1.325797 -1.272014 8 1 0 1.362661 1.659562 0.235644 9 6 0 1.352514 -0.402137 -0.317170 10 1 0 0.772748 -1.174266 -0.789894 11 6 0 2.537862 -0.683407 0.181314 12 1 0 2.954723 -1.671073 0.125536 13 1 0 3.142843 0.061503 0.665364 14 6 0 -2.275856 -0.969783 0.132812 15 1 0 -2.043105 -1.402651 1.088281 16 1 0 -3.007667 -1.485971 -0.459050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077257 0.000000 3 C 1.509227 2.197215 0.000000 4 H 2.128455 2.516403 1.086706 0.000000 5 H 2.141501 3.075134 1.083620 1.754490 0.000000 6 C 2.537042 2.867302 1.553288 2.159248 2.166376 7 H 2.715256 2.612821 2.161948 2.515286 3.050422 8 H 3.458035 3.805035 2.168604 2.418788 2.534188 9 C 3.096838 3.564588 2.534994 3.452592 2.728771 10 H 2.840580 3.255340 2.835612 3.851008 3.080139 11 C 4.338815 4.872750 3.588004 4.431572 3.511108 12 H 5.007400 5.558711 4.459327 5.382601 4.297920 13 H 4.933351 5.468161 3.901687 4.556643 3.767963 14 C 1.316468 2.073076 2.508340 3.206461 2.642594 15 H 2.092243 3.042270 2.767504 3.526914 2.455696 16 H 2.092028 2.416224 3.488611 4.105931 3.713293 6 7 8 9 10 6 C 0.000000 7 H 1.087168 0.000000 8 H 1.084353 1.751615 0.000000 9 C 1.508423 2.136476 2.134551 0.000000 10 H 2.197681 2.557128 3.070880 1.075072 0.000000 11 C 2.501830 3.187064 2.621746 1.316301 2.073600 12 H 3.483453 4.097028 3.693226 2.091234 2.417818 13 H 2.760257 3.485488 2.430535 2.094186 3.043395 14 C 3.570048 3.892114 4.490305 3.699970 3.191737 15 H 3.864953 4.434647 4.658689 3.808746 3.392452 16 H 4.447392 4.595977 5.429249 4.495109 3.807644 11 12 13 14 15 11 C 0.000000 12 H 1.073484 0.000000 13 H 1.074801 1.824451 0.000000 14 C 4.822473 5.277387 5.541612 0.000000 15 H 4.724951 5.096785 5.405244 1.074462 0.000000 16 H 5.639775 5.993838 6.441099 1.073451 1.825255 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 -1.697131 0.135601 -0.287060 2 1 0 -1.955958 0.539903 -1.251441 3 6 0 -0.659636 0.916354 0.482222 4 1 0 -1.009946 1.936311 0.616014 5 1 0 -0.515200 0.482624 1.464693 6 6 0 0.702767 0.958082 -0.262640 7 1 0 0.535785 1.325797 -1.272014 8 1 0 1.362661 1.659562 0.235644 9 6 0 1.352514 -0.402137 -0.317170 10 1 0 0.772748 -1.174266 -0.789894 11 6 0 2.537862 -0.683407 0.181314 12 1 0 2.954723 -1.671073 0.125536 13 1 0 3.142843 0.061503 0.665364 14 6 0 -2.275856 -0.969783 0.132812 15 1 0 -2.043105 -1.402651 1.088281 16 1 0 -3.007667 -1.485971 -0.459050 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080045 1.9301776 1.6595835 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 217.6648888085 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) = -234.609140068 A.U. after 13 cycles Convg = 0.6901D-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 -0.54630 -0.47254 -0.46008 -0.43076 Alpha occ. eigenvalues -- -0.42870 -0.39131 -0.36968 -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 0.15497 0.17744 0.18532 0.19425 Alpha virt. eigenvalues -- 0.19713 0.20485 0.23476 0.29617 0.30828 Alpha virt. eigenvalues -- 0.37470 0.38058 0.49146 0.49637 0.52749 Alpha virt. eigenvalues -- 0.53628 0.55806 0.58051 0.61915 0.63037 Alpha virt. eigenvalues -- 0.64234 0.66512 0.68013 0.69391 0.70683 Alpha virt. eigenvalues -- 0.72680 0.76248 0.84179 0.85553 0.86411 Alpha virt. eigenvalues -- 0.87218 0.89829 0.90784 0.93345 0.94107 Alpha virt. eigenvalues -- 0.94858 0.98075 0.99096 1.00421 1.07889 Alpha virt. eigenvalues -- 1.14623 1.15598 1.24297 1.28950 1.39076 Alpha virt. eigenvalues -- 1.42139 1.48843 1.51408 1.57836 1.63382 Alpha virt. eigenvalues -- 1.68714 1.71514 1.81149 1.85460 1.87400 Alpha virt. eigenvalues -- 1.89776 1.96322 1.99665 2.00362 2.06602 Alpha virt. eigenvalues -- 2.10225 2.19123 2.20765 2.25228 2.25892 Alpha virt. eigenvalues -- 2.35240 2.38459 2.44552 2.50474 2.51711 Alpha virt. eigenvalues -- 2.58183 2.62382 2.79507 2.80843 2.89540 Alpha virt. eigenvalues -- 2.91163 4.12436 4.14805 4.19064 4.34167 Alpha virt. eigenvalues -- 4.42721 4.50699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.755223 0.368516 0.403857 -0.033336 -0.038789 -0.047644 2 H 0.368516 0.612301 -0.058918 -0.002279 0.005510 -0.001330 3 C 0.403857 -0.058918 5.050844 0.360655 0.367778 0.346128 4 H -0.033336 -0.002279 0.360655 0.600799 -0.033928 -0.036942 5 H -0.038789 0.005510 0.367778 -0.033928 0.585842 -0.036833 6 C -0.047644 -0.001330 0.346128 -0.036942 -0.036833 5.064342 7 H -0.005786 0.004520 -0.045326 -0.001906 0.005884 0.367100 8 H 0.004438 -0.000072 -0.029125 -0.003793 -0.002006 0.364089 9 C -0.004698 -0.000468 -0.047685 0.005492 -0.002364 0.398325 10 H 0.008767 0.000161 -0.003631 0.000070 0.000063 -0.059337 11 C 0.000240 -0.000012 -0.001647 -0.000020 0.001739 -0.034995 12 H 0.000003 0.000000 -0.000131 0.000004 -0.000062 0.005517 13 H 0.000010 0.000000 0.000169 -0.000019 0.000071 -0.013637 14 C 0.694985 -0.049101 -0.035704 0.001384 -0.006640 -0.002054 15 H -0.034598 0.006637 -0.013598 0.000179 0.006952 0.000264 16 H -0.025161 -0.009058 0.005513 -0.000230 0.000056 -0.000137 7 8 9 10 11 12 1 C -0.005786 0.004438 -0.004698 0.008767 0.000240 0.000003 2 H 0.004520 -0.000072 -0.000468 0.000161 -0.000012 0.000000 3 C -0.045326 -0.029125 -0.047685 -0.003631 -0.001647 -0.000131 4 H -0.001906 -0.003793 0.005492 0.000070 -0.000020 0.000004 5 H 0.005884 -0.002006 -0.002364 0.000063 0.001739 -0.000062 6 C 0.367100 0.364089 0.398325 -0.059337 -0.034995 0.005517 7 H 0.601701 -0.034806 -0.035586 -0.001231 0.000533 -0.000234 8 H -0.034806 0.594725 -0.039352 0.005615 -0.006398 0.000043 9 C -0.035586 -0.039352 4.759309 0.368317 0.696106 -0.026528 10 H -0.001231 0.005615 0.368317 0.593129 -0.046919 -0.008497 11 C 0.000533 -0.006398 0.696106 -0.046919 4.997294 0.368021 12 H -0.000234 0.000043 -0.026528 -0.008497 0.368021 0.571585 13 H 0.000220 0.007405 -0.034574 0.006398 0.369150 -0.046152 14 C 0.000288 -0.000089 0.000251 0.002921 0.000183 0.000003 15 H 0.000030 -0.000010 0.000060 0.000088 -0.000015 0.000000 16 H 0.000003 0.000004 -0.000036 0.000047 0.000001 0.000000 13 14 15 16 1 C 0.000010 0.694985 -0.034598 -0.025161 2 H 0.000000 -0.049101 0.006637 -0.009058 3 C 0.000169 -0.035704 -0.013598 0.005513 4 H -0.000019 0.001384 0.000179 -0.000230 5 H 0.000071 -0.006640 0.006952 0.000056 6 C -0.013637 -0.002054 0.000264 -0.000137 7 H 0.000220 0.000288 0.000030 0.000003 8 H 0.007405 -0.000089 -0.000010 0.000004 9 C -0.034574 0.000251 0.000060 -0.000036 10 H 0.006398 0.002921 0.000088 0.000047 11 C 0.369150 0.000183 -0.000015 0.000001 12 H -0.046152 0.000003 0.000000 0.000000 13 H 0.578653 -0.000002 0.000000 0.000000 14 C -0.000002 4.994782 0.370990 0.365884 15 H 0.000000 0.370990 0.570925 -0.045459 16 H 0.000000 0.365884 -0.045459 0.571038 Mulliken atomic charges: 1 1 C -0.046028 2 H 0.123593 3 C -0.299181 4 H 0.143866 5 H 0.146726 6 C -0.312856 7 H 0.144596 8 H 0.139332 9 C -0.036569 10 H 0.134039 11 C -0.343260 12 H 0.136428 13 H 0.132307 14 C -0.338081 15 H 0.137554 16 H 0.137534 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077565 3 C -0.008588 6 C -0.028928 9 C 0.097470 11 C -0.074524 14 C -0.062994 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 769.8532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1666 Y= 0.3533 Z= -0.0786 Tot= 0.3984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0785 YY= -36.6563 ZZ= -38.0416 XY= 0.6052 XZ= 1.6773 YZ= -0.1271 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1530 YY= 1.2691 ZZ= -0.1161 XY= 0.6052 XZ= 1.6773 YZ= -0.1271 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8435 YYY= -0.1067 ZZZ= -0.2195 XYY= 0.1625 XXY= -3.5129 XXZ= 0.5110 XZZ= -3.2174 YZZ= 0.7197 YYZ= 0.0092 XYZ= 1.4411 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.9892 YYYY= -213.6932 ZZZZ= -91.1964 XXXY= 8.4223 XXXZ= 23.9252 YYYX= -3.4414 YYYZ= 1.1478 ZZZX= 1.3468 ZZZY= -2.0997 XXYY= -149.1256 XXZZ= -142.7489 YYZZ= -51.2122 XXYZ= 1.4400 YYXZ= -0.2733 ZZXY= 2.7057 N-N= 2.176648888085D+02 E-N=-9.775657812568D+02 KE= 2.325029870372D+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 0.011831764 0.015298663 0.005813490 2 1 -0.002560283 0.003492834 -0.009322192 3 6 0.001408574 -0.004637318 -0.013268897 4 1 -0.002346167 0.007883567 0.001625852 5 1 0.000440800 -0.002814273 0.007882574 6 6 -0.004466497 -0.010902495 0.006683006 7 1 -0.001058983 0.003633302 -0.007652359 8 1 0.005206836 0.005638170 0.003049129 9 6 -0.012417971 0.014964856 -0.004307111 10 1 -0.005341286 -0.007811771 -0.004538405 11 6 0.010233468 -0.003757769 0.004027373 12 1 0.004107271 -0.009179333 -0.000381846 13 1 0.005581659 0.007002776 0.004453217 14 6 -0.005910856 -0.009877699 0.002423847 15 1 0.002141752 -0.003932283 0.008892964 16 1 -0.006850081 -0.005001226 -0.005380643 ------------------------------------------------------------------- Cartesian Forces: Max 0.015298663 RMS 0.007011558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022356501 RMS 0.005363280 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 0.04157 Eigenvalues --- 0.04157 0.05425 0.05439 0.09172 0.09178 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27374 0.31428 0.31509 Eigenvalues --- 0.35142 0.35196 0.35473 0.35560 0.36328 Eigenvalues --- 0.36596 0.36630 0.36672 0.36793 0.36797 Eigenvalues --- 0.62820 0.62862 RFO step: Lambda=-4.38995233D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03805398 RMS(Int)= 0.00020211 Iteration 2 RMS(Cart)= 0.00033895 RMS(Int)= 0.00002525 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03572 0.01027 0.00000 0.02793 0.02793 2.06365 R2 2.85203 -0.00031 0.00000 -0.00096 -0.00096 2.85107 R3 2.48776 0.02236 0.00000 0.03534 0.03534 2.52311 R4 2.05358 0.00836 0.00000 0.02345 0.02345 2.07702 R5 2.04775 0.00833 0.00000 0.02315 0.02315 2.07089 R6 2.93529 0.00097 0.00000 0.00349 0.00349 2.93878 R7 2.05445 0.00850 0.00000 0.02388 0.02388 2.07833 R8 2.04913 0.00822 0.00000 0.02288 0.02288 2.07201 R9 2.85051 -0.00014 0.00000 -0.00043 -0.00043 2.85008 R10 2.03159 0.01049 0.00000 0.02832 0.02832 2.05991 R11 2.48745 0.02227 0.00000 0.03519 0.03519 2.52264 R12 2.02859 0.01006 0.00000 0.02702 0.02702 2.05561 R13 2.03108 0.01000 0.00000 0.02697 0.02697 2.05805 R14 2.03044 0.00996 0.00000 0.02683 0.02683 2.05727 R15 2.02853 0.01004 0.00000 0.02696 0.02696 2.05549 A1 2.01233 -0.00052 0.00000 -0.00172 -0.00172 2.01060 A2 2.08866 -0.00123 0.00000 -0.00604 -0.00604 2.08262 A3 2.18218 0.00174 0.00000 0.00776 0.00776 2.18994 A4 1.90360 -0.00089 0.00000 -0.00240 -0.00239 1.90122 A5 1.92485 -0.00160 0.00000 -0.00503 -0.00515 1.91971 A6 1.95241 0.00428 0.00000 0.02218 0.02213 1.97454 A7 1.88285 0.00013 0.00000 -0.00998 -0.01002 1.87283 A8 1.89291 -0.00153 0.00000 -0.00802 -0.00803 1.88487 A9 1.90564 -0.00053 0.00000 0.00204 0.00199 1.90762 A10 1.89610 -0.00131 0.00000 -0.00525 -0.00531 1.89079 A11 1.90794 -0.00083 0.00000 -0.00150 -0.00154 1.90640 A12 1.95080 0.00428 0.00000 0.02239 0.02235 1.97314 A13 1.87686 0.00008 0.00000 -0.01090 -0.01094 1.86592 A14 1.91516 -0.00096 0.00000 -0.00139 -0.00142 1.91374 A15 1.91541 -0.00142 0.00000 -0.00463 -0.00469 1.91072 A16 2.01667 -0.00021 0.00000 -0.00025 -0.00025 2.01642 A17 2.17352 0.00129 0.00000 0.00576 0.00576 2.17928 A18 2.09287 -0.00108 0.00000 -0.00552 -0.00552 2.08736 A19 2.12541 0.00040 0.00000 0.00246 0.00246 2.12787 A20 2.12861 -0.00029 0.00000 -0.00179 -0.00179 2.12682 A21 2.02916 -0.00011 0.00000 -0.00067 -0.00067 2.02849 A22 2.12547 -0.00023 0.00000 -0.00142 -0.00142 2.12404 A23 2.12658 0.00035 0.00000 0.00214 0.00214 2.12872 A24 2.03114 -0.00012 0.00000 -0.00072 -0.00073 2.03041 D1 1.00359 0.00063 0.00000 0.01622 0.01622 1.01982 D2 3.06832 -0.00070 0.00000 -0.00038 -0.00036 3.06796 D3 -1.09037 0.00043 0.00000 0.01384 0.01383 -1.07654 D4 -2.14379 0.00058 0.00000 0.01386 0.01386 -2.12993 D5 -0.07906 -0.00075 0.00000 -0.00275 -0.00273 -0.08179 D6 2.04544 0.00038 0.00000 0.01148 0.01146 2.05690 D7 3.14132 0.00004 0.00000 0.00046 0.00046 -3.14141 D8 -0.00346 -0.00001 0.00000 -0.00071 -0.00070 -0.00416 D9 0.00575 0.00009 0.00000 0.00290 0.00290 0.00865 D10 -3.13903 0.00004 0.00000 0.00174 0.00174 -3.13729 D11 0.93404 0.00062 0.00000 0.00810 0.00805 0.94208 D12 2.97740 -0.00049 0.00000 -0.00876 -0.00881 2.96859 D13 -1.18170 -0.00003 0.00000 -0.00089 -0.00091 -1.18261 D14 -1.16618 0.00008 0.00000 0.00259 0.00260 -1.16358 D15 0.87719 -0.00103 0.00000 -0.01427 -0.01426 0.86293 D16 3.00127 -0.00057 0.00000 -0.00639 -0.00636 2.99491 D17 3.06955 0.00108 0.00000 0.01792 0.01794 3.08748 D18 -1.17027 -0.00003 0.00000 0.00106 0.00108 -1.16919 D19 0.95381 0.00044 0.00000 0.00894 0.00898 0.96279 D20 1.01595 -0.00012 0.00000 -0.00145 -0.00143 1.01451 D21 -2.10913 -0.00010 0.00000 -0.00075 -0.00074 -2.10987 D22 -1.08871 -0.00062 0.00000 -0.00851 -0.00852 -1.09722 D23 2.06940 -0.00060 0.00000 -0.00781 -0.00782 2.06158 D24 3.13572 0.00070 0.00000 0.00836 0.00835 -3.13911 D25 0.01064 0.00072 0.00000 0.00906 0.00905 0.01969 D26 3.13158 -0.00002 0.00000 -0.00080 -0.00080 3.13078 D27 -0.01134 -0.00004 0.00000 -0.00135 -0.00135 -0.01269 D28 0.00717 -0.00001 0.00000 -0.00013 -0.00013 0.00705 D29 -3.13574 -0.00003 0.00000 -0.00068 -0.00068 -3.13642 Item Value Threshold Converged? Maximum Force 0.022357 0.000450 NO RMS Force 0.005363 0.000300 NO Maximum Displacement 0.136091 0.001800 NO RMS Displacement 0.038198 0.001200 NO Predicted change in Energy=-2.222831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717287 0.136706 -0.286209 2 1 0 -1.971178 0.540912 -1.268403 3 6 0 -0.664495 0.906233 0.472532 4 1 0 -1.008123 1.941346 0.608587 5 1 0 -0.530391 0.473458 1.470355 6 6 0 0.707551 0.947638 -0.258375 7 1 0 0.545902 1.331820 -1.276138 8 1 0 1.366564 1.660848 0.250799 9 6 0 1.381547 -0.399880 -0.326056 10 1 0 0.810005 -1.186898 -0.818160 11 6 0 2.584952 -0.677479 0.180670 12 1 0 3.022182 -1.671222 0.112999 13 1 0 3.185263 0.079164 0.683862 14 6 0 -2.329290 -0.969247 0.143907 15 1 0 -2.106115 -1.405223 1.116172 16 1 0 -3.079683 -1.481727 -0.453931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092039 0.000000 3 C 1.508719 2.207201 0.000000 4 H 2.135486 2.532150 1.099114 0.000000 5 H 2.146542 3.095354 1.095869 1.767928 0.000000 6 C 2.556995 2.891570 1.555136 2.163936 2.178498 7 H 2.744135 2.638425 2.168878 2.517679 3.072201 8 H 3.481598 3.834418 2.178029 2.417816 2.548657 9 C 3.145200 3.607475 2.555379 3.473532 2.765017 10 H 2.902086 3.305001 2.867269 3.889359 3.129017 11 C 4.403423 4.933823 3.626600 4.466716 3.562767 12 H 5.088274 5.633423 4.512662 5.435036 4.366101 13 H 4.997934 5.532942 3.943265 4.588887 3.818393 14 C 1.335170 2.098439 2.529222 3.230010 2.660245 15 H 2.120237 3.080885 2.799173 3.558477 2.477457 16 H 2.122164 2.446062 3.520486 4.139775 3.744932 6 7 8 9 10 6 C 0.000000 7 H 1.099804 0.000000 8 H 1.096461 1.764450 0.000000 9 C 1.508196 2.144701 2.139997 0.000000 10 H 2.209095 2.573603 3.092264 1.090057 0.000000 11 C 2.521586 3.212055 2.637643 1.334921 2.099430 12 H 3.514805 4.132786 3.723271 2.121500 2.448541 13 H 2.789465 3.518093 2.448864 2.121983 3.082343 14 C 3.613680 3.946918 4.537419 3.783564 3.290611 15 H 3.916893 4.499749 4.712660 3.905704 3.506146 16 H 4.503687 4.662289 5.490131 4.592311 3.917814 11 12 13 14 15 11 C 0.000000 12 H 1.087784 0.000000 13 H 1.089075 1.848332 0.000000 14 C 4.923033 5.397405 5.639239 0.000000 15 H 4.838479 5.232259 5.512620 1.088661 0.000000 16 H 5.756529 6.131075 6.555952 1.087720 1.849030 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 -1.716690 0.141951 -0.289061 2 1 0 -1.967765 0.549501 -1.270597 3 6 0 -0.664040 0.907271 0.474121 4 1 0 -1.006003 1.942630 0.612482 5 1 0 -0.532839 0.471334 1.470953 6 6 0 0.709607 0.948216 -0.253798 7 1 0 0.550811 1.335671 -1.270770 8 1 0 1.368896 1.658692 0.258831 9 6 0 1.381205 -0.400369 -0.324010 10 1 0 0.809213 -1.184867 -0.819603 11 6 0 2.583022 -0.681718 0.184411 12 1 0 3.018521 -1.676083 0.114750 13 1 0 3.183704 0.072318 0.691064 14 6 0 -2.331673 -0.964094 0.136545 15 1 0 -2.111353 -1.403326 1.107995 16 1 0 -3.081777 -1.473409 -0.464352 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0450467 1.8628107 1.6129767 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 215.5310282609 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) = -234.611258851 A.U. after 12 cycles Convg = 0.4165D-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 0.001071300 -0.000040821 0.001912015 2 1 -0.000407029 -0.000642143 -0.000228980 3 6 0.000339402 -0.001545652 -0.002823867 4 1 0.000085019 0.000431024 0.000303953 5 1 -0.000078445 0.000163909 0.000601603 6 6 -0.000636077 -0.002617638 0.001984281 7 1 0.000142086 0.000435453 -0.000518233 8 1 -0.000087856 0.000550986 -0.000009577 9 6 0.000234392 0.002071820 0.000390865 10 1 0.000417820 -0.000586420 0.000153464 11 6 -0.000972708 -0.000355098 -0.000534379 12 1 -0.000371889 0.000413414 -0.000220065 13 1 -0.000441139 0.000038336 -0.000147358 14 6 0.000204832 0.000822597 -0.000771723 15 1 0.000216707 0.000318372 -0.000218143 16 1 0.000283586 0.000541861 0.000126144 ------------------------------------------------------------------- Cartesian Forces: Max 0.002823867 RMS 0.000883337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002026106 RMS 0.000606953 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 3.3671D-01 Trust test= 9.53D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-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 0.09392 Eigenvalues --- 0.12853 0.12884 0.15899 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21774 0.21976 Eigenvalues --- 0.22000 0.22011 0.27313 0.30932 0.31472 Eigenvalues --- 0.34849 0.35181 0.35425 0.35523 0.36322 Eigenvalues --- 0.36565 0.36645 0.36700 0.36795 0.37709 Eigenvalues --- 0.62841 0.66923 RFO step: Lambda=-1.02320488D-04 EMin= 2.29944975D-03 Quartic linear search produced a step of -0.02028. Iteration 1 RMS(Cart)= 0.01818107 RMS(Int)= 0.00013100 Iteration 2 RMS(Cart)= 0.00023781 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06365 0.00006 -0.00057 0.00133 0.00077 2.06442 R2 2.85107 -0.00188 0.00002 -0.00591 -0.00589 2.84518 R3 2.52311 -0.00200 -0.00072 -0.00162 -0.00234 2.52076 R4 2.07702 0.00042 -0.00048 0.00214 0.00166 2.07869 R5 2.07089 0.00047 -0.00047 0.00228 0.00181 2.07270 R6 2.93878 -0.00203 -0.00007 -0.00710 -0.00717 2.93161 R7 2.07833 0.00061 -0.00048 0.00270 0.00222 2.08054 R8 2.07201 0.00030 -0.00046 0.00179 0.00132 2.07333 R9 2.85008 -0.00190 0.00001 -0.00593 -0.00592 2.84416 R10 2.05991 0.00014 -0.00057 0.00155 0.00097 2.06088 R11 2.52264 -0.00198 -0.00071 -0.00160 -0.00231 2.52032 R12 2.05561 -0.00051 -0.00055 -0.00023 -0.00078 2.05483 R13 2.05805 -0.00029 -0.00055 0.00036 -0.00019 2.05787 R14 2.05727 -0.00028 -0.00054 0.00038 -0.00016 2.05711 R15 2.05549 -0.00052 -0.00055 -0.00026 -0.00081 2.05469 A1 2.01060 0.00084 0.00003 0.00499 0.00502 2.01562 A2 2.08262 -0.00076 0.00012 -0.00495 -0.00483 2.07779 A3 2.18994 -0.00008 -0.00016 -0.00002 -0.00018 2.18976 A4 1.90122 0.00016 0.00005 0.00175 0.00180 1.90301 A5 1.91971 -0.00015 0.00010 -0.00003 0.00007 1.91978 A6 1.97454 0.00031 -0.00045 0.00316 0.00271 1.97726 A7 1.87283 -0.00015 0.00020 -0.00411 -0.00390 1.86893 A8 1.88487 -0.00030 0.00016 -0.00267 -0.00251 1.88237 A9 1.90762 0.00011 -0.00004 0.00145 0.00140 1.90903 A10 1.89079 -0.00001 0.00011 -0.00096 -0.00085 1.88994 A11 1.90640 -0.00033 0.00003 -0.00126 -0.00124 1.90516 A12 1.97314 0.00045 -0.00045 0.00383 0.00337 1.97651 A13 1.86592 -0.00012 0.00022 -0.00410 -0.00388 1.86204 A14 1.91374 -0.00026 0.00003 -0.00200 -0.00197 1.91177 A15 1.91072 0.00024 0.00010 0.00399 0.00408 1.91479 A16 2.01642 0.00074 0.00001 0.00454 0.00455 2.02097 A17 2.17928 -0.00002 -0.00012 0.00017 0.00005 2.17933 A18 2.08736 -0.00073 0.00011 -0.00468 -0.00457 2.08278 A19 2.12787 -0.00013 -0.00005 -0.00070 -0.00075 2.12712 A20 2.12682 -0.00031 0.00004 -0.00198 -0.00194 2.12488 A21 2.02849 0.00044 0.00001 0.00267 0.00268 2.03117 A22 2.12404 -0.00025 0.00003 -0.00160 -0.00158 2.12247 A23 2.12872 -0.00019 -0.00004 -0.00109 -0.00113 2.12759 A24 2.03041 0.00044 0.00001 0.00268 0.00270 2.03311 D1 1.01982 0.00008 -0.00033 0.00870 0.00837 1.02819 D2 3.06796 -0.00010 0.00001 0.00474 0.00474 3.07270 D3 -1.07654 0.00015 -0.00028 0.00882 0.00854 -1.06800 D4 -2.12993 0.00010 -0.00028 0.00991 0.00963 -2.12030 D5 -0.08179 -0.00008 0.00006 0.00595 0.00601 -0.07579 D6 2.05690 0.00017 -0.00023 0.01003 0.00980 2.06669 D7 -3.14141 -0.00005 -0.00001 -0.00109 -0.00111 3.14067 D8 -0.00416 -0.00012 0.00001 -0.00349 -0.00348 -0.00765 D9 0.00865 -0.00007 -0.00006 -0.00240 -0.00245 0.00620 D10 -3.13729 -0.00015 -0.00004 -0.00480 -0.00483 3.14107 D11 0.94208 0.00019 -0.00016 0.02717 0.02701 0.96909 D12 2.96859 -0.00015 0.00018 0.02108 0.02126 2.98985 D13 -1.18261 0.00023 0.00002 0.02788 0.02790 -1.15471 D14 -1.16358 0.00000 -0.00005 0.02482 0.02477 -1.13882 D15 0.86293 -0.00033 0.00029 0.01873 0.01902 0.88195 D16 2.99491 0.00004 0.00013 0.02553 0.02566 3.02057 D17 3.08748 0.00029 -0.00036 0.03039 0.03003 3.11751 D18 -1.16919 -0.00004 -0.00002 0.02430 0.02428 -1.14491 D19 0.96279 0.00034 -0.00018 0.03111 0.03092 0.99371 D20 1.01451 -0.00001 0.00003 -0.00584 -0.00581 1.00870 D21 -2.10987 -0.00004 0.00001 -0.00771 -0.00771 -2.11757 D22 -1.09722 -0.00011 0.00017 -0.00576 -0.00559 -1.10281 D23 2.06158 -0.00014 0.00016 -0.00763 -0.00748 2.05410 D24 -3.13911 0.00005 -0.00017 -0.00195 -0.00211 -3.14122 D25 0.01969 0.00002 -0.00018 -0.00383 -0.00401 0.01569 D26 3.13078 0.00014 0.00002 0.00473 0.00474 3.13552 D27 -0.01269 0.00006 0.00003 0.00220 0.00223 -0.01046 D28 0.00705 0.00010 0.00000 0.00269 0.00270 0.00974 D29 -3.13642 0.00002 0.00001 0.00017 0.00019 -3.13624 Item Value Threshold Converged? Maximum Force 0.002026 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.057495 0.001800 NO RMS Displacement 0.018158 0.001200 NO Predicted change in Energy=-5.283681D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707470 0.126913 -0.289247 2 1 0 -1.953279 0.510487 -1.282164 3 6 0 -0.666750 0.908345 0.467789 4 1 0 -1.015203 1.944407 0.590859 5 1 0 -0.540960 0.489125 1.473500 6 6 0 0.709001 0.951135 -0.247846 7 1 0 0.558253 1.350848 -1.262565 8 1 0 1.365015 1.658231 0.275053 9 6 0 1.377318 -0.394829 -0.331238 10 1 0 0.808334 -1.176731 -0.835457 11 6 0 2.577726 -0.682626 0.173679 12 1 0 3.012821 -1.675633 0.089991 13 1 0 3.177141 0.066373 0.689015 14 6 0 -2.324227 -0.970432 0.152134 15 1 0 -2.110708 -1.389025 1.134063 16 1 0 -3.069608 -1.490139 -0.444957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092445 0.000000 3 C 1.505602 2.208118 0.000000 4 H 2.134738 2.538568 1.099995 0.000000 5 H 2.144579 3.096577 1.096824 1.766863 0.000000 6 C 2.553505 2.889934 1.551340 2.159373 2.176899 7 H 2.752973 2.648468 2.165771 2.502649 3.071952 8 H 3.479013 3.841005 2.174291 2.418070 2.536892 9 C 3.128880 3.580047 2.552434 3.470798 2.778173 10 H 2.885672 3.266919 2.867379 3.886021 3.150707 11 C 4.385494 4.906425 3.625509 4.470400 3.576135 12 H 5.066965 5.596792 4.512086 5.438799 4.385161 13 H 4.981976 5.513982 3.941238 4.594822 3.823404 14 C 1.333931 2.094740 2.525207 3.225261 2.656380 15 H 2.118132 3.077513 2.794073 3.550629 2.471189 16 H 2.120029 2.439183 3.515617 4.133957 3.740592 6 7 8 9 10 6 C 0.000000 7 H 1.100977 0.000000 8 H 1.097161 1.763411 0.000000 9 C 1.505065 2.141407 2.140747 0.000000 10 H 2.209743 2.575581 3.095179 1.090573 0.000000 11 C 2.517735 3.205633 2.638287 1.333698 2.096007 12 H 3.510218 4.124791 3.723461 2.119614 2.442359 13 H 2.784282 3.509575 2.447280 2.119667 3.079054 14 C 3.612876 3.962121 4.531609 3.777089 3.291023 15 H 3.916220 4.513766 4.701522 3.911759 3.527730 16 H 4.502950 4.679858 5.486030 4.581243 3.910134 11 12 13 14 15 11 C 0.000000 12 H 1.087370 0.000000 13 H 1.088976 1.849437 0.000000 14 C 4.910442 5.383795 5.623901 0.000000 15 H 4.837639 5.236676 5.502508 1.088575 0.000000 16 H 5.738221 6.108725 6.536857 1.087293 1.850140 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 -1.706350 0.133248 -0.296495 2 1 0 -1.946663 0.516147 -1.291017 3 6 0 -0.666697 0.912703 0.464037 4 1 0 -1.012660 1.949947 0.584133 5 1 0 -0.546563 0.494526 1.470874 6 6 0 0.712312 0.950480 -0.245585 7 1 0 0.567203 1.349209 -1.261512 8 1 0 1.368079 1.656392 0.279220 9 6 0 1.377055 -0.397542 -0.324163 10 1 0 0.808016 -1.178487 -0.829799 11 6 0 2.574383 -0.688129 0.186440 12 1 0 3.006939 -1.682517 0.106049 13 1 0 3.173707 0.059840 0.703375 14 6 0 -2.328248 -0.961675 0.143685 15 1 0 -2.120279 -1.379514 1.127126 16 1 0 -3.072508 -1.480043 -0.455964 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0289971 1.8724505 1.6193273 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 215.7952398523 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) = -234.611319689 A.U. after 11 cycles Convg = 0.3912D-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 0.000120267 0.000260953 0.000345031 2 1 -0.000042779 -0.000248302 0.000052565 3 6 0.000170744 -0.000200178 -0.000723499 4 1 -0.000014390 -0.000002473 0.000174802 5 1 -0.000084378 0.000064164 0.000028816 6 6 -0.000329143 -0.000639819 0.000415538 7 1 0.000106171 0.000153274 -0.000065537 8 1 -0.000056222 -0.000011810 -0.000110150 9 6 0.000089698 0.000476376 -0.000010040 10 1 0.000203045 0.000022878 0.000186954 11 6 0.000174040 -0.000226436 -0.000077321 12 1 -0.000135969 0.000229437 -0.000029255 13 1 -0.000180404 -0.000105948 -0.000055897 14 6 -0.000233778 -0.000037469 -0.000032425 15 1 0.000026366 0.000090288 -0.000192128 16 1 0.000186731 0.000175066 0.000092547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723499 RMS 0.000220954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000579465 RMS 0.000157949 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= -6.08D-05 DEPred=-5.28D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 8.40D-02 DXNew= 5.6628D-01 2.5195D-01 Trust test= 1.15D+00 RLast= 8.40D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00262 0.00607 0.00652 0.01703 0.01710 Eigenvalues --- 0.03144 0.03195 0.03195 0.03207 0.03958 Eigenvalues --- 0.04049 0.04883 0.05395 0.09411 0.09466 Eigenvalues --- 0.12761 0.12940 0.14511 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.20713 0.21971 Eigenvalues --- 0.22001 0.22023 0.27754 0.31001 0.31481 Eigenvalues --- 0.34910 0.35186 0.35507 0.35533 0.36341 Eigenvalues --- 0.36635 0.36655 0.36713 0.36795 0.37467 Eigenvalues --- 0.62839 0.66172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.62736647D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18025 -0.18025 Iteration 1 RMS(Cart)= 0.01146767 RMS(Int)= 0.00002445 Iteration 2 RMS(Cart)= 0.00004811 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06442 -0.00013 0.00014 -0.00026 -0.00012 2.06430 R2 2.84518 -0.00030 -0.00106 -0.00095 -0.00201 2.84317 R3 2.52076 -0.00022 -0.00042 -0.00011 -0.00053 2.52023 R4 2.07869 0.00002 0.00030 0.00016 0.00046 2.07915 R5 2.07270 -0.00001 0.00033 0.00006 0.00039 2.07309 R6 2.93161 -0.00023 -0.00129 -0.00073 -0.00202 2.92959 R7 2.08054 0.00010 0.00040 0.00042 0.00082 2.08136 R8 2.07333 -0.00009 0.00024 -0.00021 0.00003 2.07336 R9 2.84416 -0.00029 -0.00107 -0.00088 -0.00195 2.84221 R10 2.06088 -0.00021 0.00018 -0.00053 -0.00035 2.06053 R11 2.52032 -0.00017 -0.00042 -0.00002 -0.00044 2.51989 R12 2.05483 -0.00026 -0.00014 -0.00064 -0.00078 2.05405 R13 2.05787 -0.00020 -0.00003 -0.00047 -0.00050 2.05736 R14 2.05711 -0.00020 -0.00003 -0.00047 -0.00050 2.05661 R15 2.05469 -0.00026 -0.00015 -0.00065 -0.00080 2.05389 A1 2.01562 0.00018 0.00091 0.00122 0.00212 2.01775 A2 2.07779 -0.00024 -0.00087 -0.00162 -0.00249 2.07530 A3 2.18976 0.00006 -0.00003 0.00040 0.00037 2.19012 A4 1.90301 -0.00013 0.00032 -0.00075 -0.00043 1.90258 A5 1.91978 -0.00017 0.00001 -0.00052 -0.00051 1.91927 A6 1.97726 0.00046 0.00049 0.00310 0.00359 1.98085 A7 1.86893 -0.00003 -0.00070 -0.00209 -0.00280 1.86613 A8 1.88237 -0.00012 -0.00045 -0.00061 -0.00107 1.88130 A9 1.90903 -0.00004 0.00025 0.00057 0.00082 1.90985 A10 1.88994 -0.00012 -0.00015 0.00020 0.00004 1.88998 A11 1.90516 -0.00015 -0.00022 -0.00096 -0.00119 1.90397 A12 1.97651 0.00058 0.00061 0.00375 0.00435 1.98087 A13 1.86204 0.00000 -0.00070 -0.00209 -0.00279 1.85925 A14 1.91177 -0.00014 -0.00035 0.00032 -0.00004 1.91173 A15 1.91479 -0.00020 0.00074 -0.00155 -0.00081 1.91398 A16 2.02097 0.00009 0.00082 0.00070 0.00152 2.02249 A17 2.17933 0.00015 0.00001 0.00086 0.00087 2.18021 A18 2.08278 -0.00025 -0.00082 -0.00155 -0.00238 2.08040 A19 2.12712 -0.00003 -0.00013 -0.00019 -0.00032 2.12680 A20 2.12488 -0.00005 -0.00035 -0.00033 -0.00068 2.12420 A21 2.03117 0.00008 0.00048 0.00052 0.00100 2.03217 A22 2.12247 -0.00002 -0.00028 -0.00012 -0.00040 2.12207 A23 2.12759 -0.00006 -0.00020 -0.00040 -0.00060 2.12698 A24 2.03311 0.00008 0.00049 0.00053 0.00101 2.03412 D1 1.02819 0.00013 0.00151 0.00903 0.01054 1.03873 D2 3.07270 -0.00007 0.00086 0.00576 0.00662 3.07932 D3 -1.06800 0.00007 0.00154 0.00832 0.00986 -1.05814 D4 -2.12030 0.00013 0.00174 0.00942 0.01116 -2.10914 D5 -0.07579 -0.00007 0.00108 0.00615 0.00724 -0.06855 D6 2.06669 0.00008 0.00177 0.00871 0.01048 2.07717 D7 3.14067 -0.00004 -0.00020 -0.00118 -0.00138 3.13929 D8 -0.00765 0.00000 -0.00063 0.00021 -0.00042 -0.00806 D9 0.00620 -0.00004 -0.00044 -0.00159 -0.00203 0.00417 D10 3.14107 -0.00001 -0.00087 -0.00020 -0.00107 3.14000 D11 0.96909 0.00006 0.00487 -0.00979 -0.00492 0.96417 D12 2.98985 -0.00009 0.00383 -0.01267 -0.00884 2.98102 D13 -1.15471 -0.00006 0.00503 -0.01279 -0.00776 -1.16247 D14 -1.13882 0.00001 0.00446 -0.01037 -0.00591 -1.14472 D15 0.88195 -0.00013 0.00343 -0.01325 -0.00982 0.87213 D16 3.02057 -0.00011 0.00463 -0.01337 -0.00875 3.01182 D17 3.11751 0.00014 0.00541 -0.00785 -0.00244 3.11507 D18 -1.14491 -0.00001 0.00438 -0.01074 -0.00636 -1.15127 D19 0.99371 0.00001 0.00557 -0.01086 -0.00528 0.98843 D20 1.00870 0.00001 -0.00105 -0.00334 -0.00439 1.00431 D21 -2.11757 0.00000 -0.00139 -0.00391 -0.00530 -2.12287 D22 -1.10281 -0.00014 -0.00101 -0.00635 -0.00736 -1.11017 D23 2.05410 -0.00015 -0.00135 -0.00692 -0.00827 2.04583 D24 -3.14122 0.00006 -0.00038 -0.00312 -0.00350 3.13847 D25 0.01569 0.00006 -0.00072 -0.00368 -0.00440 0.01128 D26 3.13552 0.00003 0.00085 0.00117 0.00202 3.13754 D27 -0.01046 0.00005 0.00040 0.00195 0.00235 -0.00811 D28 0.00974 0.00002 0.00049 0.00056 0.00105 0.01080 D29 -3.13624 0.00004 0.00003 0.00135 0.00139 -3.13485 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.037345 0.001800 NO RMS Displacement 0.011450 0.001200 NO Predicted change in Energy=-8.959392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.710665 0.126246 -0.290079 2 1 0 -1.951772 0.507017 -1.285154 3 6 0 -0.666631 0.900894 0.467253 4 1 0 -1.012238 1.937565 0.595303 5 1 0 -0.542939 0.479092 1.472370 6 6 0 0.708950 0.944913 -0.246314 7 1 0 0.559052 1.345045 -1.261463 8 1 0 1.361575 1.655548 0.276055 9 6 0 1.384705 -0.396215 -0.329077 10 1 0 0.820102 -1.183584 -0.829295 11 6 0 2.588694 -0.676387 0.170971 12 1 0 3.029091 -1.666467 0.085730 13 1 0 3.184770 0.076713 0.683634 14 6 0 -2.338390 -0.964030 0.152504 15 1 0 -2.130470 -1.381911 1.135641 16 1 0 -3.086430 -1.477990 -0.445469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092379 0.000000 3 C 1.504539 2.208542 0.000000 4 H 2.133678 2.542698 1.100240 0.000000 5 H 2.143434 3.096696 1.097031 1.765399 0.000000 6 C 2.554734 2.889703 1.550270 2.157815 2.176715 7 H 2.753302 2.647091 2.165185 2.503520 3.072149 8 H 3.478209 3.838589 2.172482 2.411730 2.538187 9 C 3.139395 3.586362 2.554332 3.470784 2.779781 10 H 2.900205 3.278600 2.869922 3.889540 3.149607 11 C 4.397872 4.912899 3.629427 4.469845 3.582722 12 H 5.081372 5.604673 4.516111 5.438847 4.391536 13 H 4.991579 5.517731 3.944538 4.591889 3.831426 14 C 1.333649 2.092919 2.524240 3.220870 2.654862 15 H 2.117417 3.075749 2.792985 3.544197 2.469205 16 H 2.119068 2.435729 3.513912 4.129347 3.738666 6 7 8 9 10 6 C 0.000000 7 H 1.101409 0.000000 8 H 1.097175 1.761936 0.000000 9 C 1.504034 2.140802 2.139264 0.000000 10 H 2.209687 2.578542 3.094457 1.090387 0.000000 11 C 2.517177 3.202734 2.637193 1.333467 2.094206 12 H 3.508933 4.121314 3.721910 2.118870 2.439279 13 H 2.783570 3.505205 2.445993 2.118838 3.077167 14 C 3.617927 3.965640 4.535107 3.796811 3.314846 15 H 3.922526 4.518398 4.707380 3.933630 3.550518 16 H 4.507220 4.682405 5.488571 4.601612 3.936368 11 12 13 14 15 11 C 0.000000 12 H 1.086956 0.000000 13 H 1.088710 1.849432 0.000000 14 C 4.935508 5.413662 5.645400 0.000000 15 H 4.868147 5.272983 5.530250 1.088309 0.000000 16 H 5.764513 6.141441 6.558958 1.086872 1.850135 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 -1.709468 0.133262 -0.298281 2 1 0 -1.944467 0.512217 -1.295508 3 6 0 -0.666551 0.906426 0.462100 4 1 0 -1.009319 1.944571 0.585761 5 1 0 -0.549150 0.486856 1.468904 6 6 0 0.712620 0.944004 -0.244875 7 1 0 0.568990 1.341964 -1.261783 8 1 0 1.365064 1.653839 0.278808 9 6 0 1.384296 -0.399572 -0.320848 10 1 0 0.819510 -1.186373 -0.821752 11 6 0 2.584902 -0.682425 0.185784 12 1 0 3.022406 -1.674182 0.105272 13 1 0 3.180986 0.070035 0.699375 14 6 0 -2.342966 -0.953758 0.144085 15 1 0 -2.141218 -1.369745 1.129310 16 1 0 -3.089800 -1.466802 -0.456178 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1002526 1.8577272 1.6115386 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 215.7001077145 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) = -234.611327544 A.U. after 10 cycles Convg = 0.2885D-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 -0.000011760 -0.000011150 -0.000238488 2 1 0.000076719 0.000010369 0.000042380 3 6 0.000053821 0.000200487 0.000092604 4 1 -0.000002490 -0.000055559 0.000013668 5 1 -0.000013580 -0.000009576 -0.000074089 6 6 -0.000043117 0.000285538 -0.000029369 7 1 0.000028905 -0.000047769 0.000067763 8 1 0.000007201 -0.000050927 -0.000010697 9 6 -0.000120196 -0.000161157 -0.000059890 10 1 -0.000057205 0.000019539 0.000003140 11 6 0.000173084 0.000024314 0.000048801 12 1 0.000000475 0.000004367 0.000008148 13 1 0.000024485 -0.000028506 0.000005563 14 6 -0.000079205 -0.000143917 0.000137405 15 1 -0.000021548 -0.000031635 -0.000018277 16 1 -0.000015590 -0.000004420 0.000011339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285538 RMS 0.000085458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000246349 RMS 0.000059324 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= -7.85D-06 DEPred=-8.96D-06 R= 8.77D-01 SS= 1.41D+00 RLast= 3.60D-02 DXNew= 5.6628D-01 1.0795D-01 Trust test= 8.77D-01 RLast= 3.60D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00267 0.00515 0.00653 0.01696 0.01706 Eigenvalues --- 0.03127 0.03195 0.03197 0.03208 0.03969 Eigenvalues --- 0.04051 0.05146 0.05394 0.09445 0.09470 Eigenvalues --- 0.12764 0.12980 0.15508 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16101 0.21547 0.21973 Eigenvalues --- 0.22010 0.22188 0.27662 0.31470 0.31761 Eigenvalues --- 0.35010 0.35186 0.35506 0.35553 0.36356 Eigenvalues --- 0.36630 0.36653 0.36712 0.36795 0.37315 Eigenvalues --- 0.62855 0.68242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.99418038D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84166 0.21268 -0.05434 Iteration 1 RMS(Cart)= 0.00402533 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00001086 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 2.06430 -0.00005 0.00006 -0.00020 -0.00014 2.06416 R2 2.84317 0.00016 0.00000 0.00029 0.00029 2.84345 R3 2.52023 0.00025 -0.00004 0.00034 0.00029 2.52052 R4 2.07915 -0.00005 0.00002 -0.00011 -0.00009 2.07906 R5 2.07309 -0.00006 0.00004 -0.00017 -0.00013 2.07296 R6 2.92959 0.00000 -0.00007 -0.00004 -0.00011 2.92948 R7 2.08136 -0.00008 -0.00001 -0.00014 -0.00015 2.08122 R8 2.07336 -0.00003 0.00007 -0.00016 -0.00009 2.07327 R9 2.84221 0.00014 -0.00001 0.00025 0.00024 2.84245 R10 2.06053 0.00002 0.00011 -0.00011 0.00000 2.06053 R11 2.51989 0.00020 -0.00006 0.00030 0.00024 2.52013 R12 2.05405 0.00000 0.00008 -0.00015 -0.00007 2.05398 R13 2.05736 -0.00001 0.00007 -0.00012 -0.00005 2.05731 R14 2.05661 -0.00001 0.00007 -0.00013 -0.00006 2.05655 R15 2.05389 0.00001 0.00008 -0.00013 -0.00005 2.05384 A1 2.01775 -0.00007 -0.00006 -0.00013 -0.00020 2.01755 A2 2.07530 0.00007 0.00013 0.00005 0.00018 2.07547 A3 2.19012 0.00000 -0.00007 0.00009 0.00002 2.19015 A4 1.90258 0.00004 0.00017 0.00024 0.00040 1.90299 A5 1.91927 -0.00002 0.00008 -0.00065 -0.00056 1.91871 A6 1.98085 -0.00007 -0.00042 0.00037 -0.00005 1.98080 A7 1.86613 -0.00001 0.00023 -0.00031 -0.00008 1.86605 A8 1.88130 0.00003 0.00003 0.00032 0.00035 1.88165 A9 1.90985 0.00003 -0.00005 0.00002 -0.00003 1.90981 A10 1.88998 0.00003 -0.00005 -0.00003 -0.00009 1.88989 A11 1.90397 0.00008 0.00012 0.00044 0.00056 1.90453 A12 1.98087 -0.00013 -0.00051 0.00029 -0.00021 1.98066 A13 1.85925 -0.00001 0.00023 -0.00023 0.00000 1.85925 A14 1.91173 0.00001 -0.00010 -0.00031 -0.00041 1.91133 A15 1.91398 0.00003 0.00035 -0.00019 0.00016 1.91414 A16 2.02249 -0.00008 0.00001 -0.00028 -0.00027 2.02221 A17 2.18021 0.00003 -0.00014 0.00033 0.00020 2.18041 A18 2.08040 0.00004 0.00013 -0.00005 0.00008 2.08048 A19 2.12680 -0.00002 0.00001 -0.00014 -0.00013 2.12667 A20 2.12420 0.00005 0.00000 0.00022 0.00022 2.12442 A21 2.03217 -0.00003 -0.00001 -0.00007 -0.00008 2.03209 A22 2.12207 0.00004 -0.00002 0.00023 0.00021 2.12227 A23 2.12698 -0.00001 0.00003 -0.00011 -0.00008 2.12691 A24 2.03412 -0.00004 -0.00001 -0.00011 -0.00013 2.03399 D1 1.03873 0.00002 -0.00121 0.00423 0.00301 1.04174 D2 3.07932 0.00002 -0.00079 0.00362 0.00283 3.08215 D3 -1.05814 0.00000 -0.00110 0.00342 0.00232 -1.05582 D4 -2.10914 0.00003 -0.00124 0.00468 0.00344 -2.10571 D5 -0.06855 0.00003 -0.00082 0.00407 0.00325 -0.06530 D6 2.07717 0.00000 -0.00113 0.00387 0.00275 2.07992 D7 3.13929 -0.00001 0.00016 -0.00030 -0.00014 3.13915 D8 -0.00806 -0.00001 -0.00012 -0.00003 -0.00016 -0.00822 D9 0.00417 -0.00001 0.00019 -0.00076 -0.00058 0.00359 D10 3.14000 -0.00002 -0.00009 -0.00050 -0.00059 3.13940 D11 0.96417 0.00001 0.00225 0.00315 0.00539 0.96956 D12 2.98102 0.00006 0.00255 0.00309 0.00565 2.98667 D13 -1.16247 0.00007 0.00274 0.00337 0.00612 -1.15636 D14 -1.14472 -0.00002 0.00228 0.00240 0.00468 -1.14005 D15 0.87213 0.00003 0.00259 0.00234 0.00493 0.87705 D16 3.01182 0.00004 0.00278 0.00262 0.00540 3.01722 D17 3.11507 -0.00004 0.00202 0.00258 0.00460 3.11967 D18 -1.15127 0.00000 0.00233 0.00253 0.00485 -1.14641 D19 0.98843 0.00001 0.00252 0.00280 0.00532 0.99375 D20 1.00431 -0.00004 0.00038 -0.00350 -0.00312 1.00119 D21 -2.12287 -0.00005 0.00042 -0.00396 -0.00354 -2.12641 D22 -1.11017 0.00000 0.00086 -0.00343 -0.00257 -1.11274 D23 2.04583 -0.00001 0.00090 -0.00389 -0.00299 2.04285 D24 3.13847 -0.00001 0.00044 -0.00287 -0.00243 3.13604 D25 0.01128 -0.00001 0.00048 -0.00333 -0.00285 0.00844 D26 3.13754 0.00000 -0.00006 0.00033 0.00026 3.13780 D27 -0.00811 0.00000 -0.00025 0.00058 0.00033 -0.00778 D28 0.01080 -0.00001 -0.00002 -0.00015 -0.00017 0.01063 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 0.011953 0.001800 NO RMS Displacement 0.004024 0.001200 NO Predicted change in Energy=-1.106991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.708698 0.123907 -0.291101 2 1 0 -1.946481 0.500692 -1.288410 3 6 0 -0.667511 0.902209 0.466707 4 1 0 -1.015068 1.938471 0.592346 5 1 0 -0.545364 0.482310 1.472733 6 6 0 0.709462 0.946788 -0.244011 7 1 0 0.561815 1.349428 -1.258414 8 1 0 1.362141 1.655306 0.281064 9 6 0 1.383649 -0.395110 -0.329350 10 1 0 0.817515 -1.180872 -0.830363 11 6 0 2.587991 -0.677594 0.168881 12 1 0 3.026953 -1.668078 0.081426 13 1 0 3.185705 0.073738 0.682170 14 6 0 -2.337777 -0.964775 0.153942 15 1 0 -2.133055 -1.378832 1.139334 16 1 0 -3.083874 -1.481137 -0.444343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092306 0.000000 3 C 1.504691 2.208487 0.000000 4 H 2.134068 2.544009 1.100191 0.000000 5 H 2.143107 3.096348 1.096961 1.765250 0.000000 6 C 2.554770 2.888565 1.550214 2.157992 2.176589 7 H 2.755508 2.648170 2.165015 2.501768 3.071954 8 H 3.478880 3.839709 2.172811 2.414167 2.536646 9 C 3.135833 3.579389 2.554213 3.471162 2.781809 10 H 2.893959 3.267589 2.868260 3.887513 3.150851 11 C 4.394942 4.906474 3.630808 4.472712 3.586547 12 H 5.077044 5.595986 4.517066 5.441155 4.395606 13 H 4.990486 5.514055 3.947158 4.596932 3.835726 14 C 1.333804 2.093104 2.524528 3.220342 2.654432 15 H 2.117651 3.075932 2.793456 3.543105 2.468961 16 H 2.119141 2.435930 3.514136 4.128971 3.738226 6 7 8 9 10 6 C 0.000000 7 H 1.101332 0.000000 8 H 1.097129 1.761839 0.000000 9 C 1.504162 2.140556 2.139456 0.000000 10 H 2.209620 2.578958 3.094477 1.090386 0.000000 11 C 2.517532 3.201777 2.637748 1.333593 2.094364 12 H 3.509159 4.120366 3.722409 2.118875 2.439333 13 H 2.784206 3.504004 2.446963 2.119055 3.077356 14 C 3.619131 3.969625 4.535458 3.795669 3.312314 15 H 3.924545 4.522712 4.707337 3.935981 3.553133 16 H 4.508253 4.686774 5.489129 4.599069 3.931921 11 12 13 14 15 11 C 0.000000 12 H 1.086920 0.000000 13 H 1.088681 1.849329 0.000000 14 C 4.934155 5.411121 5.645032 0.000000 15 H 4.870501 5.275274 5.532464 1.088279 0.000000 16 H 5.761230 6.136252 6.557002 1.086846 1.850015 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 -1.707362 0.131193 -0.300235 2 1 0 -1.938423 0.505172 -1.300177 3 6 0 -0.667380 0.908461 0.460284 4 1 0 -1.011784 1.946445 0.580264 5 1 0 -0.552159 0.491824 1.468481 6 6 0 0.713526 0.945379 -0.243204 7 1 0 0.572786 1.344819 -1.259851 8 1 0 1.365995 1.653429 0.282762 9 6 0 1.383213 -0.399285 -0.320016 10 1 0 0.816875 -1.184807 -0.821173 11 6 0 2.583826 -0.684343 0.185692 12 1 0 3.019599 -1.676743 0.104218 13 1 0 3.181552 0.066679 0.699421 14 6 0 -2.342816 -0.953531 0.145416 15 1 0 -2.144889 -1.364704 1.133399 16 1 0 -3.087601 -1.469355 -0.454964 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0909923 1.8591060 1.6120064 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 215.7045520856 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) = -234.611328851 A.U. after 8 cycles Convg = 0.7712D-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 -0.000062298 -0.000037425 -0.000115133 2 1 0.000032179 0.000008947 -0.000005158 3 6 0.000067524 0.000065095 0.000106820 4 1 -0.000014914 -0.000028402 -0.000010172 5 1 0.000004432 -0.000017883 -0.000016367 6 6 -0.000054337 0.000149933 -0.000064593 7 1 0.000015087 -0.000022513 0.000011421 8 1 -0.000008780 -0.000021700 0.000013077 9 6 0.000026314 -0.000119657 0.000014242 10 1 -0.000031750 0.000012171 0.000012222 11 6 0.000014671 0.000047495 -0.000004799 12 1 0.000012930 -0.000018411 -0.000000494 13 1 0.000014507 -0.000005317 0.000016195 14 6 0.000007813 0.000019100 0.000050892 15 1 -0.000003513 -0.000018138 0.000001427 16 1 -0.000019867 -0.000013294 -0.000009580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149933 RMS 0.000044921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000090930 RMS 0.000022086 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= -1.31D-06 DEPred=-1.11D-06 R= 1.18D+00 SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.6628D-01 5.6418D-02 Trust test= 1.18D+00 RLast= 1.88D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00302 0.00413 0.00650 0.01691 0.01706 Eigenvalues --- 0.03121 0.03195 0.03197 0.03209 0.03968 Eigenvalues --- 0.04371 0.05093 0.05399 0.09412 0.09469 Eigenvalues --- 0.12876 0.13000 0.15134 0.15934 0.16000 Eigenvalues --- 0.16000 0.16007 0.16010 0.21369 0.21932 Eigenvalues --- 0.21973 0.22172 0.27477 0.30949 0.31492 Eigenvalues --- 0.34947 0.35190 0.35483 0.35562 0.36355 Eigenvalues --- 0.36642 0.36665 0.36718 0.36796 0.37537 Eigenvalues --- 0.62870 0.67646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.51976246D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34414 -0.28492 -0.09579 0.03657 Iteration 1 RMS(Cart)= 0.00253762 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000349 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 2.06416 0.00000 -0.00008 0.00005 -0.00003 2.06413 R2 2.84345 0.00009 0.00020 0.00011 0.00031 2.84376 R3 2.52052 0.00003 0.00015 -0.00008 0.00008 2.52060 R4 2.07906 -0.00002 -0.00007 -0.00002 -0.00009 2.07897 R5 2.07296 -0.00001 -0.00009 0.00006 -0.00003 2.07293 R6 2.92948 0.00000 0.00011 -0.00029 -0.00019 2.92929 R7 2.08122 -0.00002 -0.00008 0.00001 -0.00007 2.08114 R8 2.07327 -0.00001 -0.00008 0.00002 -0.00006 2.07322 R9 2.84245 0.00009 0.00018 0.00013 0.00032 2.84277 R10 2.06053 0.00000 -0.00006 0.00007 0.00001 2.06054 R11 2.52013 0.00003 0.00014 -0.00007 0.00007 2.52019 R12 2.05398 0.00002 -0.00004 0.00008 0.00003 2.05401 R13 2.05731 0.00001 -0.00004 0.00005 0.00000 2.05731 R14 2.05655 0.00001 -0.00004 0.00004 0.00000 2.05655 R15 2.05384 0.00002 -0.00003 0.00008 0.00004 2.05388 A1 2.01755 -0.00002 -0.00013 0.00003 -0.00010 2.01745 A2 2.07547 0.00004 0.00009 0.00015 0.00024 2.07572 A3 2.19015 -0.00002 0.00004 -0.00018 -0.00014 2.19000 A4 1.90299 -0.00001 0.00005 -0.00020 -0.00015 1.90283 A5 1.91871 0.00001 -0.00023 0.00016 -0.00007 1.91864 A6 1.98080 -0.00003 0.00010 -0.00027 -0.00017 1.98062 A7 1.86605 0.00000 -0.00005 0.00017 0.00012 1.86618 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 1.88989 0.00002 0.00000 0.00012 0.00013 1.89002 A11 1.90453 0.00001 0.00017 -0.00001 0.00016 1.90469 A12 1.98066 -0.00004 0.00006 -0.00030 -0.00024 1.98042 A13 1.85925 0.00000 -0.00002 0.00018 0.00016 1.85941 A14 1.91133 0.00000 -0.00007 -0.00009 -0.00017 1.91116 A15 1.91414 0.00000 -0.00014 0.00013 -0.00001 1.91413 A16 2.02221 -0.00003 -0.00017 -0.00007 -0.00024 2.02198 A17 2.18041 0.00000 0.00012 -0.00005 0.00007 2.18047 A18 2.08048 0.00003 0.00005 0.00012 0.00017 2.08066 A19 2.12667 -0.00001 -0.00004 -0.00009 -0.00012 2.12655 A20 2.12442 0.00002 0.00011 0.00009 0.00019 2.12462 A21 2.03209 -0.00001 -0.00007 0.00000 -0.00007 2.03202 A22 2.12227 0.00002 0.00010 0.00005 0.00015 2.12242 A23 2.12691 0.00000 -0.00002 -0.00004 -0.00006 2.12684 A24 2.03399 -0.00001 -0.00008 0.00000 -0.00009 2.03391 D1 1.04174 0.00001 0.00136 0.00159 0.00294 1.04468 D2 3.08215 0.00001 0.00119 0.00177 0.00296 3.08511 D3 -1.05582 0.00001 0.00107 0.00191 0.00298 -1.05283 D4 -2.10571 0.00001 0.00149 0.00193 0.00342 -2.10228 D5 -0.06530 0.00002 0.00133 0.00211 0.00344 -0.06185 D6 2.07992 0.00001 0.00121 0.00226 0.00346 2.08339 D7 3.13915 0.00000 -0.00009 -0.00008 -0.00017 3.13898 D8 -0.00822 0.00000 0.00005 -0.00014 -0.00009 -0.00831 D9 0.00359 -0.00001 -0.00023 -0.00043 -0.00066 0.00293 D10 3.13940 -0.00001 -0.00009 -0.00049 -0.00058 3.13882 D11 0.96956 -0.00002 0.00058 -0.00130 -0.00072 0.96884 D12 2.98667 0.00000 0.00064 -0.00102 -0.00038 2.98629 D13 -1.15636 -0.00001 0.00062 -0.00107 -0.00044 -1.15680 D14 -1.14005 0.00000 0.00035 -0.00087 -0.00052 -1.14056 D15 0.87705 0.00002 0.00042 -0.00059 -0.00017 0.87688 D16 3.01722 0.00001 0.00040 -0.00064 -0.00024 3.01698 D17 3.11967 -0.00002 0.00034 -0.00116 -0.00082 3.11885 D18 -1.14641 0.00000 0.00040 -0.00088 -0.00048 -1.14689 D19 0.99375 -0.00001 0.00039 -0.00093 -0.00054 0.99321 D20 1.00119 -0.00001 -0.00112 -0.00201 -0.00313 0.99807 D21 -2.12641 -0.00001 -0.00125 -0.00231 -0.00356 -2.12996 D22 -1.11274 -0.00001 -0.00112 -0.00189 -0.00301 -1.11575 D23 2.04285 -0.00001 -0.00124 -0.00219 -0.00344 2.03941 D24 3.13604 -0.00002 -0.00097 -0.00213 -0.00310 3.13294 D25 0.00844 -0.00002 -0.00109 -0.00243 -0.00353 0.00491 D26 3.13780 0.00001 0.00004 0.00044 0.00048 3.13828 D27 -0.00778 0.00001 0.00017 0.00035 0.00053 -0.00725 D28 0.01063 0.00000 -0.00009 0.00013 0.00004 0.01067 D29 -3.13495 0.00000 0.00004 0.00004 0.00009 -3.13486 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008852 0.001800 NO RMS Displacement 0.002538 0.001200 NO Predicted change in Energy=-2.907192D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.708313 0.123119 -0.291888 2 1 0 -1.943442 0.498804 -1.290220 3 6 0 -0.667688 0.901354 0.467085 4 1 0 -1.015732 1.937368 0.593019 5 1 0 -0.546078 0.480852 1.472908 6 6 0 0.709505 0.946616 -0.242952 7 1 0 0.562256 1.349064 -1.257447 8 1 0 1.361783 1.655217 0.282448 9 6 0 1.384081 -0.395291 -0.328038 10 1 0 0.816904 -1.181779 -0.826738 11 6 0 2.589890 -0.676615 0.167388 12 1 0 3.029042 -1.667023 0.079798 13 1 0 3.188673 0.075430 0.678386 14 6 0 -2.339952 -0.963871 0.153785 15 1 0 -2.137739 -1.376814 1.140162 16 1 0 -3.085786 -1.479982 -0.445085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092288 0.000000 3 C 1.504855 2.208555 0.000000 4 H 2.134064 2.544937 1.100146 0.000000 5 H 2.143190 3.096421 1.096946 1.765282 0.000000 6 C 2.554679 2.887115 1.550116 2.157981 2.176603 7 H 2.755127 2.646230 2.164997 2.502073 3.071975 8 H 3.478889 3.838630 2.172821 2.414258 2.536978 9 C 3.135754 3.577374 2.554068 3.471131 2.781465 10 H 2.892325 3.264763 2.866606 3.886302 3.148084 11 C 4.396027 4.904827 3.632026 4.473766 3.588650 12 H 5.077922 5.594046 4.518004 5.441988 4.397227 13 H 4.992411 5.513008 3.949470 4.599035 3.839791 14 C 1.333844 2.093273 2.524616 3.219266 2.654297 15 H 2.117775 3.076110 2.793588 3.541478 2.468811 16 H 2.119158 2.436143 3.514258 4.128082 3.738138 6 7 8 9 10 6 C 0.000000 7 H 1.101293 0.000000 8 H 1.097099 1.761888 0.000000 9 C 1.504329 2.140554 2.139573 0.000000 10 H 2.209617 2.579829 3.094467 1.090392 0.000000 11 C 2.517758 3.200755 2.637978 1.333629 2.094506 12 H 3.509349 4.119470 3.722646 2.118851 2.439431 13 H 2.784619 3.502522 2.447452 2.119202 3.077541 14 C 3.620296 3.970397 4.536410 3.797875 3.312800 15 H 3.926592 4.524258 4.709091 3.939825 3.554807 16 H 4.509264 4.687391 5.489957 4.601083 3.932629 11 12 13 14 15 11 C 0.000000 12 H 1.086938 0.000000 13 H 1.088683 1.849305 0.000000 14 C 4.938222 5.415348 5.649871 0.000000 15 H 4.877196 5.282445 5.540118 1.088279 0.000000 16 H 5.764877 6.140163 6.561274 1.086868 1.849984 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 -1.706953 0.130579 -0.301354 2 1 0 -1.935153 0.502732 -1.302613 3 6 0 -0.667451 0.908126 0.459857 4 1 0 -1.012119 1.946037 0.579296 5 1 0 -0.552984 0.491632 1.468183 6 6 0 0.713766 0.944872 -0.242815 7 1 0 0.573638 1.343374 -1.259873 8 1 0 1.365934 1.653259 0.283009 9 6 0 1.383539 -0.400015 -0.318265 10 1 0 0.816019 -1.186500 -0.816579 11 6 0 2.585513 -0.683822 0.185002 12 1 0 3.021256 -1.676311 0.104203 13 1 0 3.184435 0.068152 0.695940 14 6 0 -2.345268 -0.951953 0.145657 15 1 0 -2.150065 -1.361288 1.134945 16 1 0 -3.089834 -1.467815 -0.455001 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1006611 1.8572188 1.6108937 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 215.6874752194 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 = 0.3297D-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 -0.000033024 -0.000032582 0.000004872 2 1 0.000010305 0.000005891 -0.000009555 3 6 0.000014670 -0.000000079 0.000019514 4 1 -0.000018714 0.000002993 -0.000001112 5 1 -0.000000459 -0.000004128 -0.000003051 6 6 -0.000008874 0.000022218 -0.000017135 7 1 0.000005092 0.000000349 -0.000004787 8 1 0.000004717 -0.000004286 0.000003651 9 6 0.000049153 -0.000028302 0.000018567 10 1 -0.000010990 0.000003363 0.000007411 11 6 -0.000031448 0.000019211 -0.000018503 12 1 0.000008472 -0.000010996 0.000007051 13 1 0.000002204 0.000003061 0.000008013 14 6 0.000013255 0.000036701 -0.000011811 15 1 0.000002337 -0.000002010 0.000002808 16 1 -0.000006696 -0.000011403 -0.000005933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049153 RMS 0.000015824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027109 RMS 0.000008192 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= -4.32D-07 DEPred=-2.91D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.15D-02 DXMaxT set to 3.37D-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 --- 0.04364 0.05017 0.05401 0.09362 0.09471 Eigenvalues --- 0.12786 0.13013 0.14781 0.15992 0.16000 Eigenvalues --- 0.16002 0.16006 0.16133 0.21363 0.21956 Eigenvalues --- 0.21976 0.22174 0.27877 0.30546 0.31481 Eigenvalues --- 0.35086 0.35221 0.35504 0.35581 0.36379 Eigenvalues --- 0.36641 0.36668 0.36722 0.36797 0.38126 Eigenvalues --- 0.62868 0.69518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.26721982D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36302 -0.40402 0.05072 -0.01496 0.00523 Iteration 1 RMS(Cart)= 0.00114924 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 2.06413 0.00001 -0.00001 0.00002 0.00001 2.06414 R2 2.84376 0.00002 0.00011 -0.00002 0.00009 2.84385 R3 2.52060 -0.00003 0.00002 -0.00006 -0.00004 2.52056 R4 2.07897 0.00001 -0.00003 0.00005 0.00002 2.07900 R5 2.07293 0.00000 -0.00001 0.00000 -0.00001 2.07292 R6 2.92929 0.00002 -0.00004 0.00007 0.00003 2.92932 R7 2.08114 0.00000 -0.00002 0.00003 0.00000 2.08115 R8 2.07322 0.00000 -0.00002 0.00002 0.00000 2.07321 R9 2.84277 0.00002 0.00012 -0.00001 0.00011 2.84288 R10 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 R11 2.52019 -0.00003 0.00002 -0.00007 -0.00004 2.52015 R12 2.05401 0.00001 0.00001 0.00003 0.00004 2.05405 R13 2.05731 0.00001 0.00000 0.00001 0.00001 2.05732 R14 2.05655 0.00001 0.00000 0.00001 0.00001 2.05656 R15 2.05388 0.00001 0.00001 0.00002 0.00004 2.05392 A1 2.01745 -0.00001 -0.00003 -0.00006 -0.00009 2.01736 A2 2.07572 0.00001 0.00008 0.00002 0.00010 2.07582 A3 2.19000 0.00000 -0.00005 0.00004 -0.00001 2.18999 A4 1.90283 -0.00001 -0.00009 -0.00007 -0.00016 1.90267 A5 1.91864 0.00000 -0.00001 -0.00002 -0.00002 1.91862 A6 1.98062 0.00000 -0.00004 0.00000 -0.00004 1.98058 A7 1.86618 0.00000 0.00004 -0.00002 0.00002 1.86620 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 1.89002 0.00000 0.00006 -0.00001 0.00005 1.89007 A11 1.90469 0.00001 0.00003 0.00009 0.00012 1.90481 A12 1.98042 -0.00001 -0.00005 -0.00002 -0.00008 1.98034 A13 1.85941 0.00000 0.00005 -0.00002 0.00003 1.85943 A14 1.91116 0.00000 -0.00003 0.00001 -0.00003 1.91113 A15 1.91413 -0.00001 -0.00004 -0.00004 -0.00008 1.91405 A16 2.02198 -0.00001 -0.00008 -0.00003 -0.00012 2.02186 A17 2.18047 0.00000 0.00002 0.00000 0.00002 2.18050 A18 2.08066 0.00001 0.00006 0.00003 0.00009 2.08075 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 2.12242 -0.00001 0.00005 -0.00007 -0.00002 2.12240 A23 2.12684 0.00001 -0.00002 0.00007 0.00005 2.12689 A24 2.03391 0.00000 -0.00003 0.00000 -0.00003 2.03388 D1 1.04468 0.00001 0.00100 0.00017 0.00118 1.04586 D2 3.08511 0.00000 0.00100 0.00010 0.00110 3.08621 D3 -1.05283 0.00000 0.00104 0.00008 0.00112 -1.05171 D4 -2.10228 0.00001 0.00116 0.00005 0.00121 -2.10108 D5 -0.06185 0.00000 0.00116 -0.00003 0.00113 -0.06073 D6 2.08339 0.00000 0.00120 -0.00004 0.00115 2.08454 D7 3.13898 0.00000 -0.00006 -0.00007 -0.00014 3.13885 D8 -0.00831 0.00000 -0.00001 0.00000 -0.00001 -0.00832 D9 0.00293 0.00000 -0.00022 0.00006 -0.00017 0.00276 D10 3.13882 0.00000 -0.00017 0.00013 -0.00004 3.13878 D11 0.96884 -0.00001 -0.00067 -0.00001 -0.00068 0.96817 D12 2.98629 0.00000 -0.00057 0.00001 -0.00056 2.98573 D13 -1.15680 -0.00001 -0.00063 0.00001 -0.00063 -1.15743 D14 -1.14056 0.00000 -0.00057 0.00001 -0.00056 -1.14112 D15 0.87688 0.00001 -0.00046 0.00003 -0.00043 0.87645 D16 3.01698 0.00000 -0.00053 0.00002 -0.00051 3.01647 D17 3.11885 0.00000 -0.00067 -0.00003 -0.00070 3.11816 D18 -1.14689 0.00000 -0.00056 -0.00001 -0.00057 -1.14746 D19 0.99321 -0.00001 -0.00063 -0.00002 -0.00065 0.99256 D20 0.99807 -0.00001 -0.00102 -0.00053 -0.00155 0.99652 D21 -2.12996 0.00000 -0.00116 -0.00036 -0.00152 -2.13148 D22 -1.11575 -0.00001 -0.00103 -0.00051 -0.00154 -1.11728 D23 2.03941 0.00000 -0.00117 -0.00034 -0.00151 2.03790 D24 3.13294 0.00000 -0.00105 -0.00046 -0.00151 3.13144 D25 0.00491 0.00000 -0.00119 -0.00029 -0.00148 0.00343 D26 3.13828 0.00000 0.00016 -0.00020 -0.00004 3.13823 D27 -0.00725 0.00000 0.00019 -0.00008 0.00011 -0.00714 D28 0.01067 0.00000 0.00002 -0.00003 -0.00001 0.01065 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 0.003888 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy=-4.506724D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.708346 0.122999 -0.292127 2 1 0 -1.942496 0.498539 -1.290750 3 6 0 -0.667748 0.900910 0.467308 4 1 0 -1.015950 1.936841 0.593596 5 1 0 -0.546299 0.479987 1.472969 6 6 0 0.709512 0.946386 -0.242613 7 1 0 0.562309 1.348590 -1.257213 8 1 0 1.361695 1.655140 0.282695 9 6 0 1.384347 -0.395475 -0.327375 10 1 0 0.816640 -1.182470 -0.824680 11 6 0 2.590820 -0.676088 0.166771 12 1 0 3.030095 -1.666494 0.079520 13 1 0 3.190046 0.076497 0.676463 14 6 0 -2.340948 -0.963415 0.153521 15 1 0 -2.139549 -1.376168 1.140150 16 1 0 -3.086722 -1.479331 -0.445625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092293 0.000000 3 C 1.504902 2.208540 0.000000 4 H 2.133996 2.545184 1.100158 0.000000 5 H 2.143212 3.096426 1.096942 1.765303 0.000000 6 C 2.554693 2.886573 1.550129 2.158116 2.176652 7 H 2.754876 2.645328 2.165048 2.502486 3.072032 8 H 3.478941 3.838116 2.172921 2.414376 2.537357 9 C 3.136050 3.577043 2.554062 3.471212 2.781199 10 H 2.891957 3.264329 2.865853 3.885871 3.146515 11 C 4.396813 4.904597 3.632563 4.474190 3.589454 12 H 5.078704 5.593896 4.518406 5.442314 4.397690 13 H 4.993453 5.512806 3.950441 4.599799 3.841550 14 C 1.333822 2.093321 2.524632 3.218815 2.654264 15 H 2.117747 3.076139 2.793564 3.540795 2.468710 16 H 2.119184 2.436280 3.514317 4.127749 3.738138 6 7 8 9 10 6 C 0.000000 7 H 1.101295 0.000000 8 H 1.097098 1.761905 0.000000 9 C 1.504387 2.140586 2.139561 0.000000 10 H 2.209594 2.580316 3.094413 1.090396 0.000000 11 C 2.517805 3.200299 2.637956 1.333605 2.094544 12 H 3.509419 4.119170 3.722646 2.118854 2.439517 13 H 2.784683 3.501760 2.447455 2.119198 3.077578 14 C 3.620714 3.970446 4.536858 3.798900 3.312887 15 H 3.927269 4.524566 4.709859 3.941222 3.554874 16 H 4.509624 4.687349 5.490335 4.602085 3.932943 11 12 13 14 15 11 C 0.000000 12 H 1.086959 0.000000 13 H 1.088689 1.849309 0.000000 14 C 4.940149 5.417370 5.652148 0.000000 15 H 4.879956 5.285305 5.543449 1.088285 0.000000 16 H 5.766690 6.142171 6.563345 1.086887 1.849989 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 -1.706984 0.130479 -0.301674 2 1 0 -1.934161 0.502194 -1.303334 3 6 0 -0.667475 0.907867 0.459784 4 1 0 -1.012236 1.945755 0.579256 5 1 0 -0.553214 0.491249 1.468077 6 6 0 0.713825 0.944523 -0.242761 7 1 0 0.573787 1.342481 -1.260045 8 1 0 1.365937 1.653178 0.282768 9 6 0 1.383767 -0.400385 -0.317465 10 1 0 0.815665 -1.187482 -0.814157 11 6 0 2.586388 -0.683418 0.184628 12 1 0 3.022188 -1.675957 0.104479 13 1 0 3.185803 0.069205 0.694043 14 6 0 -2.346339 -0.951295 0.145621 15 1 0 -2.151994 -1.360151 1.135283 16 1 0 -3.090866 -1.467098 -0.455170 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057663 1.8562649 1.6103310 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 215.6792866428 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 = 0.5328D-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 0.000003064 -0.000007537 0.000006220 2 1 0.000000181 0.000002511 -0.000004716 3 6 -0.000000020 -0.000005328 -0.000006166 4 1 -0.000000384 0.000002849 -0.000001930 5 1 -0.000000476 0.000002094 0.000001958 6 6 -0.000000692 -0.000006021 -0.000001766 7 1 0.000000182 0.000003763 -0.000002072 8 1 -0.000001539 0.000002454 0.000001357 9 6 0.000002890 0.000000216 0.000010594 10 1 -0.000000241 -0.000000483 0.000000882 11 6 -0.000007582 -0.000001391 -0.000000096 12 1 0.000002988 0.000001815 0.000003847 13 1 0.000000312 0.000002569 0.000003964 14 6 0.000001404 0.000003177 -0.000012824 15 1 -0.000000494 0.000000660 0.000001102 16 1 0.000000409 -0.000001349 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012824 RMS 0.000003819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005645 RMS 0.000002110 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= -5.62D-08 DEPred=-4.51D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.01D-03 DXMaxT set to 3.37D-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 --- 0.04291 0.05054 0.05396 0.09450 0.09542 Eigenvalues --- 0.12598 0.13024 0.14654 0.15996 0.16000 Eigenvalues --- 0.16005 0.16011 0.16092 0.21336 0.21971 Eigenvalues --- 0.21976 0.22210 0.28131 0.31081 0.31477 Eigenvalues --- 0.35063 0.35215 0.35512 0.35605 0.36389 Eigenvalues --- 0.36641 0.36664 0.36760 0.36796 0.37846 Eigenvalues --- 0.62867 0.68722 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: 0.97469 0.06219 -0.06039 0.02172 0.00180 Iteration 1 RMS(Cart)= 0.00013352 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 2.06414 0.00000 0.00000 0.00001 0.00001 2.06414 R2 2.84385 0.00000 0.00001 -0.00001 0.00000 2.84385 R3 2.52056 -0.00001 0.00000 -0.00001 -0.00001 2.52055 R4 2.07900 0.00000 0.00000 0.00001 0.00001 2.07900 R5 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R6 2.92932 -0.00001 0.00000 -0.00001 -0.00002 2.92930 R7 2.08115 0.00000 0.00000 0.00001 0.00001 2.08115 R8 2.07321 0.00000 0.00000 0.00000 0.00000 2.07322 R9 2.84288 0.00000 0.00001 -0.00001 0.00000 2.84288 R10 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R11 2.52015 0.00000 0.00000 -0.00001 -0.00001 2.52014 R12 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R13 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 R14 2.05656 0.00000 0.00000 0.00000 0.00001 2.05657 R15 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 A1 2.01736 0.00000 0.00000 -0.00002 -0.00002 2.01734 A2 2.07582 0.00000 0.00001 0.00000 0.00001 2.07583 A3 2.18999 0.00000 -0.00001 0.00002 0.00002 2.19001 A4 1.90267 0.00000 -0.00001 0.00001 0.00000 1.90267 A5 1.91862 0.00000 0.00001 0.00002 0.00003 1.91865 A6 1.98058 0.00000 -0.00001 -0.00001 -0.00002 1.98057 A7 1.86620 0.00000 0.00001 -0.00002 -0.00001 1.86619 A8 1.88195 0.00000 0.00000 0.00000 -0.00001 1.88194 A9 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A10 1.89007 0.00000 0.00001 -0.00001 0.00000 1.89007 A11 1.90481 0.00000 -0.00001 0.00000 0.00000 1.90480 A12 1.98034 0.00000 -0.00001 -0.00001 -0.00002 1.98032 A13 1.85943 0.00000 0.00001 -0.00002 -0.00001 1.85942 A14 1.91113 0.00000 0.00000 0.00003 0.00004 1.91117 A15 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A16 2.02186 0.00000 0.00000 -0.00001 -0.00001 2.02185 A17 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A18 2.08075 0.00000 0.00001 0.00001 0.00001 2.08076 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 2.12240 0.00000 0.00000 -0.00002 -0.00002 2.12238 A23 2.12689 0.00000 0.00000 0.00002 0.00002 2.12692 A24 2.03388 0.00000 0.00000 0.00000 -0.00001 2.03387 D1 1.04586 0.00000 -0.00001 -0.00009 -0.00010 1.04576 D2 3.08621 0.00000 0.00000 -0.00009 -0.00009 3.08612 D3 -1.05171 0.00000 0.00001 -0.00009 -0.00008 -1.05179 D4 -2.10108 0.00000 -0.00001 -0.00005 -0.00005 -2.10113 D5 -0.06073 0.00000 0.00001 -0.00005 -0.00005 -0.06077 D6 2.08454 0.00000 0.00002 -0.00005 -0.00004 2.08450 D7 3.13885 0.00000 0.00000 0.00004 0.00005 3.13890 D8 -0.00832 0.00000 0.00000 -0.00001 -0.00001 -0.00832 D9 0.00276 0.00000 0.00000 0.00001 0.00000 0.00277 D10 3.13878 0.00000 0.00000 -0.00004 -0.00005 3.13873 D11 0.96817 0.00000 -0.00013 0.00001 -0.00011 0.96805 D12 2.98573 0.00000 -0.00012 -0.00001 -0.00013 2.98560 D13 -1.15743 0.00000 -0.00013 -0.00001 -0.00014 -1.15757 D14 -1.14112 0.00000 -0.00010 0.00000 -0.00010 -1.14122 D15 0.87645 0.00000 -0.00009 -0.00002 -0.00012 0.87633 D16 3.01647 0.00000 -0.00011 -0.00002 -0.00013 3.01635 D17 3.11816 0.00000 -0.00012 0.00003 -0.00009 3.11807 D18 -1.14746 0.00000 -0.00011 0.00000 -0.00010 -1.14757 D19 0.99256 0.00000 -0.00012 0.00000 -0.00012 0.99245 D20 0.99652 0.00000 0.00001 -0.00010 -0.00010 0.99643 D21 -2.13148 0.00000 0.00000 -0.00016 -0.00016 -2.13164 D22 -1.11728 0.00000 0.00000 -0.00010 -0.00010 -1.11739 D23 2.03790 0.00000 0.00000 -0.00016 -0.00016 2.03773 D24 3.13144 0.00000 -0.00001 -0.00010 -0.00011 3.13132 D25 0.00343 0.00000 -0.00002 -0.00016 -0.00018 0.00326 D26 3.13823 0.00000 0.00001 0.00007 0.00007 3.13831 D27 -0.00714 0.00000 0.00000 0.00002 0.00002 -0.00712 D28 0.01065 0.00000 0.00000 0.00001 0.00001 0.01066 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 0.000537 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.500357D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5049 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3338 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1002 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0969 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5501 -DE/DX = 0.0 ! ! R7 R(6,7) 1.1013 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0971 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5044 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3336 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0887 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5864 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.9358 -DE/DX = 0.0 ! ! A3 A(3,1,14) 125.4772 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.0151 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9287 -DE/DX = 0.0 ! ! A6 A(1,3,6) 113.4789 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.9253 -DE/DX = 0.0 ! ! A8 A(4,3,6) 107.8275 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.436 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.2932 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.1374 -DE/DX = 0.0 ! ! A12 A(3,6,9) 113.465 -DE/DX = 0.0 ! ! A13 A(7,6,8) 106.5377 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.4999 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.6667 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.8442 -DE/DX = 0.0 ! ! A17 A(6,9,11) 124.9334 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.218 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8428 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.7327 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4242 -DE/DX = 0.0 ! ! A22 A(1,14,15) 121.6046 -DE/DX = 0.0 ! ! A23 A(1,14,16) 121.862 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.5327 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 59.9233 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 176.8268 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -60.2587 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) -120.3828 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) -3.4793 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) 119.4352 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) 179.8428 -DE/DX = 0.0 ! ! D8 D(2,1,14,16) -0.4764 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) 0.1583 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 179.839 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) 55.4719 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 171.0698 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) -66.3157 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -65.3812 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 50.2167 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) 172.8313 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 178.6572 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -65.7449 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) 56.8697 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) 57.0965 -DE/DX = 0.0 ! ! D21 D(3,6,9,11) -122.125 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) -64.0157 -DE/DX = 0.0 ! ! D23 D(7,6,9,11) 116.7628 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) 179.4181 -DE/DX = 0.0 ! ! D25 D(8,6,9,11) 0.1966 -DE/DX = 0.0 ! ! D26 D(6,9,11,12) 179.8076 -DE/DX = 0.0 ! ! D27 D(6,9,11,13) -0.4093 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.6104 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -179.6065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.708346 0.122999 -0.292127 2 1 0 -1.942496 0.498539 -1.290750 3 6 0 -0.667748 0.900910 0.467308 4 1 0 -1.015950 1.936841 0.593596 5 1 0 -0.546299 0.479987 1.472969 6 6 0 0.709512 0.946386 -0.242613 7 1 0 0.562309 1.348590 -1.257213 8 1 0 1.361695 1.655140 0.282695 9 6 0 1.384347 -0.395475 -0.327375 10 1 0 0.816640 -1.182470 -0.824680 11 6 0 2.590820 -0.676088 0.166771 12 1 0 3.030095 -1.666494 0.079520 13 1 0 3.190046 0.076497 0.676463 14 6 0 -2.340948 -0.963415 0.153521 15 1 0 -2.139549 -1.376168 1.140150 16 1 0 -3.086722 -1.479331 -0.445625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092293 0.000000 3 C 1.504902 2.208540 0.000000 4 H 2.133996 2.545184 1.100158 0.000000 5 H 2.143212 3.096426 1.096942 1.765303 0.000000 6 C 2.554693 2.886573 1.550129 2.158116 2.176652 7 H 2.754876 2.645328 2.165048 2.502486 3.072032 8 H 3.478941 3.838116 2.172921 2.414376 2.537357 9 C 3.136050 3.577043 2.554062 3.471212 2.781199 10 H 2.891957 3.264329 2.865853 3.885871 3.146515 11 C 4.396813 4.904597 3.632563 4.474190 3.589454 12 H 5.078704 5.593896 4.518406 5.442314 4.397690 13 H 4.993453 5.512806 3.950441 4.599799 3.841550 14 C 1.333822 2.093321 2.524632 3.218815 2.654264 15 H 2.117747 3.076139 2.793564 3.540795 2.468710 16 H 2.119184 2.436280 3.514317 4.127749 3.738138 6 7 8 9 10 6 C 0.000000 7 H 1.101295 0.000000 8 H 1.097098 1.761905 0.000000 9 C 1.504387 2.140586 2.139561 0.000000 10 H 2.209594 2.580316 3.094413 1.090396 0.000000 11 C 2.517805 3.200299 2.637956 1.333605 2.094544 12 H 3.509419 4.119170 3.722646 2.118854 2.439517 13 H 2.784683 3.501760 2.447455 2.119198 3.077578 14 C 3.620714 3.970446 4.536858 3.798900 3.312887 15 H 3.927269 4.524566 4.709859 3.941222 3.554874 16 H 4.509624 4.687349 5.490335 4.602085 3.932943 11 12 13 14 15 11 C 0.000000 12 H 1.086959 0.000000 13 H 1.088689 1.849309 0.000000 14 C 4.940149 5.417370 5.652148 0.000000 15 H 4.879956 5.285305 5.543449 1.088285 0.000000 16 H 5.766690 6.142171 6.563345 1.086887 1.849989 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 -1.706984 0.130479 -0.301674 2 1 0 -1.934161 0.502194 -1.303334 3 6 0 -0.667475 0.907867 0.459784 4 1 0 -1.012236 1.945755 0.579256 5 1 0 -0.553214 0.491249 1.468077 6 6 0 0.713825 0.944523 -0.242761 7 1 0 0.573787 1.342481 -1.260045 8 1 0 1.365937 1.653178 0.282768 9 6 0 1.383767 -0.400385 -0.317465 10 1 0 0.815665 -1.187482 -0.814157 11 6 0 2.586388 -0.683418 0.184628 12 1 0 3.022188 -1.675957 0.104479 13 1 0 3.185803 0.069205 0.694043 14 6 0 -2.346339 -0.951295 0.145621 15 1 0 -2.151994 -1.360151 1.135283 16 1 0 -3.090866 -1.467098 -0.455170 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057663 1.8562649 1.6103310 ********************************************************************** 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 4.767295 0.366366 0.402617 -0.034318 -0.039244 -0.046794 2 H 0.366366 0.612346 -0.058211 -0.002071 0.005396 -0.001344 3 C 0.402617 -0.058211 5.052026 0.359605 0.365763 0.344350 4 H -0.034318 -0.002071 0.359605 0.604318 -0.033752 -0.037634 5 H -0.039244 0.005396 0.365763 -0.033752 0.589717 -0.036372 6 C -0.046794 -0.001344 0.344350 -0.037634 -0.036372 5.066794 7 H -0.005499 0.004442 -0.045820 -0.002237 0.005776 0.365010 8 H 0.004308 -0.000071 -0.029086 -0.003733 -0.002256 0.363186 9 C -0.003544 -0.000439 -0.046181 0.005399 -0.002275 0.395991 10 H 0.008092 0.000132 -0.003506 0.000061 0.000036 -0.058080 11 C 0.000197 -0.000007 -0.000981 -0.000035 0.001506 -0.034875 12 H 0.000002 0.000000 -0.000119 0.000003 -0.000046 0.005046 13 H 0.000009 0.000000 0.000134 -0.000015 0.000049 -0.012368 14 C 0.684269 -0.047392 -0.035079 0.000964 -0.006400 -0.001487 15 H -0.034785 0.006123 -0.012320 0.000149 0.006851 0.000224 16 H -0.024837 -0.008274 0.005031 -0.000211 0.000060 -0.000124 7 8 9 10 11 12 1 C -0.005499 0.004308 -0.003544 0.008092 0.000197 0.000002 2 H 0.004442 -0.000071 -0.000439 0.000132 -0.000007 0.000000 3 C -0.045820 -0.029086 -0.046181 -0.003506 -0.000981 -0.000119 4 H -0.002237 -0.003733 0.005399 0.000061 -0.000035 0.000003 5 H 0.005776 -0.002256 -0.002275 0.000036 0.001506 -0.000046 6 C 0.365010 0.363186 0.395991 -0.058080 -0.034875 0.005046 7 H 0.606817 -0.034637 -0.036259 -0.001114 0.000224 -0.000217 8 H -0.034637 0.596557 -0.039719 0.005396 -0.006152 0.000048 9 C -0.036259 -0.039719 4.771146 0.366789 0.685401 -0.026045 10 H -0.001114 0.005396 0.366789 0.593643 -0.045464 -0.007781 11 C 0.000224 -0.006152 0.685401 -0.045464 5.009171 0.366551 12 H -0.000217 0.000048 -0.026045 -0.007781 0.366551 0.569431 13 H 0.000193 0.007215 -0.034917 0.005910 0.367732 -0.044167 14 C 0.000216 -0.000091 0.000576 0.002269 0.000122 0.000002 15 H 0.000022 -0.000008 0.000022 0.000054 -0.000009 0.000000 16 H 0.000004 0.000003 -0.000029 0.000036 0.000001 0.000000 13 14 15 16 1 C 0.000009 0.684269 -0.034785 -0.024837 2 H 0.000000 -0.047392 0.006123 -0.008274 3 C 0.000134 -0.035079 -0.012320 0.005031 4 H -0.000015 0.000964 0.000149 -0.000211 5 H 0.000049 -0.006400 0.006851 0.000060 6 C -0.012368 -0.001487 0.000224 -0.000124 7 H 0.000193 0.000216 0.000022 0.000004 8 H 0.007215 -0.000091 -0.000008 0.000003 9 C -0.034917 0.000576 0.000022 -0.000029 10 H 0.005910 0.002269 0.000054 0.000036 11 C 0.367732 0.000122 -0.000009 0.000001 12 H -0.044167 0.000002 0.000000 0.000000 13 H 0.577877 -0.000001 0.000000 0.000000 14 C -0.000001 5.007558 0.369255 0.364646 15 H 0.000000 0.369255 0.570651 -0.043572 16 H 0.000000 0.364646 -0.043572 0.568992 Mulliken atomic charges: 1 1 C -0.044134 2 H 0.123005 3 C -0.298223 4 H 0.143505 5 H 0.145189 6 C -0.311522 7 H 0.143079 8 H 0.139040 9 C -0.035918 10 H 0.133529 11 C -0.343382 12 H 0.137291 13 H 0.132350 14 C -0.339426 15 H 0.137343 16 H 0.138275 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078871 3 C -0.009529 6 C -0.029403 9 C 0.097611 11 C -0.073742 14 C -0.063808 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 790.1882 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= -787.0824 YYYY= -212.0989 ZZZZ= -92.1656 XXXY= 9.6280 XXXZ= 24.4500 YYYX= -3.9226 YYYZ= 1.4200 ZZZX= 1.1601 ZZZY= -2.1085 XXYY= -153.7126 XXZZ= -148.1177 YYZZ= -51.0896 XXYZ= 1.7947 YYXZ= -0.5420 ZZXY= 3.0970 N-N= 2.156792866428D+02 E-N=-9.733603123101D+02 KE= 2.322205844882D+02 1|1|UNPC-CHWS-275|FOpt|RB3LYP|6-31G(d)|C6H10|AJG110|15-Mar-2013|0||# o pt b3lyp/6-31g(d)||diene_gauche_6-31G||0,1|C,-1.7083464415,0.122999118 5,-0.2921265063|H,-1.9424959107,0.4985391449,-1.2907498181|C,-0.667748 494,0.9009101841,0.4673078087|H,-1.0159503549,1.936841329,0.5935962474 |H,-0.5462992537,0.4799870011,1.4729694869|C,0.7095116835,0.9463864934 ,-0.2426127453|H,0.5623090177,1.3485901162,-1.2572130541|H,1.361695140 7,1.6551399512,0.282695428|C,1.3843467576,-0.395474948,-0.3273754418|H ,0.8166397675,-1.1824695445,-0.8246804088|C,2.5908201686,-0.676088457, 0.1667708571|H,3.0300951504,-1.6664943593,0.0795204864|H,3.1900461217, 0.0764970179,0.6764629407|C,-2.3409480478,-0.9634146684,0.1535208149|H ,-2.1395493286,-1.3761683619,1.1401495478|H,-3.0867219766,-1.479331017 2,-0.4456246434||Version=EM64W-G09RevC.01|State=1-A|HF=-234.6113293|RM SD=5.328e-009|RMSF=3.819e-006|Dipole=-0.0602341,0.1406276,-0.0293181|Q uadrupole=-0.8246076,0.8799525,-0.0553448,0.4893081,1.2004051,-0.02873 48|PG=C01 [X(C6H10)]||@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 12:01:08 2013.