Entering Link 1 = C:\G09W\l1.exe PID= 2784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ahl10\Desktop\3rd year mod3\Cope rearrangement\app\6-31G(d )\anti1_ahl10_6-31G.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- anti1_ahl10_6-31G ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.55811 -0.30881 -0.53939 C 0.55814 -0.30893 0.53947 C 1.92964 -0.34673 -0.08845 C 2.82117 0.61757 -0.00216 C -2.82118 0.61758 0.0022 C -1.92966 -0.34674 0.08834 H -0.45149 0.57504 -1.15719 H 0.45158 0.57482 1.15742 H 2.15686 -1.23447 -0.65439 H 3.77991 0.54728 -0.4797 H -3.77999 0.54712 0.47956 H -2.15696 -1.23462 0.65404 H 0.42579 -1.17729 1.17959 H -0.42573 -1.17706 -1.17966 H -2.62989 1.51788 -0.55242 H 2.6299 1.51775 0.55267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5524 estimate D2E/DX2 ! ! R2 R(1,6) 1.5089 estimate D2E/DX2 ! ! R3 R(1,7) 1.0836 estimate D2E/DX2 ! ! R4 R(1,14) 1.0869 estimate D2E/DX2 ! ! R5 R(2,3) 1.5089 estimate D2E/DX2 ! ! R6 R(2,8) 1.0836 estimate D2E/DX2 ! ! R7 R(2,13) 1.0869 estimate D2E/DX2 ! ! R8 R(3,4) 1.3161 estimate D2E/DX2 ! ! R9 R(3,9) 1.077 estimate D2E/DX2 ! ! R10 R(4,10) 1.0734 estimate D2E/DX2 ! ! R11 R(4,16) 1.0746 estimate D2E/DX2 ! ! R12 R(5,6) 1.3161 estimate D2E/DX2 ! ! R13 R(5,11) 1.0734 estimate D2E/DX2 ! ! R14 R(5,15) 1.0746 estimate D2E/DX2 ! ! R15 R(6,12) 1.077 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3755 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.998 estimate D2E/DX2 ! ! A3 A(2,1,14) 108.7692 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.3118 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.6156 estimate D2E/DX2 ! ! A6 A(7,1,14) 107.6823 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3687 estimate D2E/DX2 ! ! A8 A(1,2,8) 108.9983 estimate D2E/DX2 ! ! A9 A(1,2,13) 108.7719 estimate D2E/DX2 ! ! A10 A(3,2,8) 110.3121 estimate D2E/DX2 ! ! A11 A(3,2,13) 109.6185 estimate D2E/DX2 ! ! A12 A(8,2,13) 107.6833 estimate D2E/DX2 ! ! A13 A(2,3,4) 124.7561 estimate D2E/DX2 ! ! A14 A(2,3,9) 115.5363 estimate D2E/DX2 ! ! A15 A(4,3,9) 119.6996 estimate D2E/DX2 ! ! A16 A(3,4,10) 121.8637 estimate D2E/DX2 ! ! A17 A(3,4,16) 121.8062 estimate D2E/DX2 ! ! A18 A(10,4,16) 116.3299 estimate D2E/DX2 ! ! A19 A(6,5,11) 121.8627 estimate D2E/DX2 ! ! A20 A(6,5,15) 121.8076 estimate D2E/DX2 ! ! A21 A(11,5,15) 116.3296 estimate D2E/DX2 ! ! A22 A(1,6,5) 124.7573 estimate D2E/DX2 ! ! A23 A(1,6,12) 115.5364 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.6983 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 176.9116 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -61.1543 estimate D2E/DX2 ! ! D3 D(6,1,2,13) 55.9957 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -61.1505 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 60.7836 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 177.9336 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 55.9968 estimate D2E/DX2 ! ! D8 D(14,1,2,8) 177.9308 estimate D2E/DX2 ! ! D9 D(14,1,2,13) -64.9192 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 115.1243 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -63.84 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -6.0496 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 174.9861 estimate D2E/DX2 ! ! D14 D(14,1,6,5) -124.4577 estimate D2E/DX2 ! ! D15 D(14,1,6,12) 56.578 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 115.1257 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -63.8378 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -6.0441 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 174.9923 estimate D2E/DX2 ! ! D20 D(13,2,3,4) -124.4554 estimate D2E/DX2 ! ! D21 D(13,2,3,9) 56.5811 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -179.1291 estimate D2E/DX2 ! ! D23 D(2,3,4,16) 1.0311 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.2058 estimate D2E/DX2 ! ! D25 D(9,3,4,16) 179.9545 estimate D2E/DX2 ! ! D26 D(11,5,6,1) -179.1338 estimate D2E/DX2 ! ! D27 D(11,5,6,12) -0.2097 estimate D2E/DX2 ! ! D28 D(15,5,6,1) 1.0344 estimate D2E/DX2 ! ! D29 D(15,5,6,12) 179.9585 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558106 -0.308813 -0.539394 2 6 0 0.558139 -0.308931 0.539472 3 6 0 1.929637 -0.346732 -0.088447 4 6 0 2.821175 0.617568 -0.002158 5 6 0 -2.821183 0.617576 0.002197 6 6 0 -1.929655 -0.346742 0.088344 7 1 0 -0.451494 0.575037 -1.157192 8 1 0 0.451576 0.574815 1.157417 9 1 0 2.156859 -1.234468 -0.654387 10 1 0 3.779908 0.547283 -0.479700 11 1 0 -3.779992 0.547122 0.479562 12 1 0 -2.156965 -1.234619 0.654038 13 1 0 0.425792 -1.177291 1.179587 14 1 0 -0.425731 -1.177065 -1.179660 15 1 0 -2.629895 1.517883 -0.552419 16 1 0 2.629902 1.517751 0.552665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552403 0.000000 3 C 2.528568 1.508880 0.000000 4 C 3.544904 2.504614 1.316115 0.000000 5 C 2.504603 3.544982 4.848546 5.642359 0.000000 6 C 1.508854 2.528649 3.863339 4.848553 1.316113 7 H 1.083620 2.163199 2.767971 3.470774 2.638450 8 H 2.163198 1.083614 2.141516 2.638454 3.470924 9 H 2.870731 2.199505 1.077030 2.072861 5.351829 10 H 4.422084 3.485915 2.091851 1.073385 6.619030 11 H 3.485892 4.422194 5.807019 6.619095 1.073385 12 H 2.199487 2.870856 4.247345 5.351921 2.072850 13 H 2.162684 1.086882 2.135249 3.218058 3.892382 14 H 1.086887 2.162654 2.725428 3.892251 3.218029 15 H 2.762118 3.833150 4.947867 5.552253 1.074590 16 H 3.833057 2.762090 2.092294 1.074590 5.552266 6 7 8 9 10 6 C 0.000000 7 H 2.141494 0.000000 8 H 2.768112 2.484543 0.000000 9 H 4.247270 3.214129 3.076382 0.000000 10 H 5.806984 4.285385 3.709272 2.416493 0.000000 11 H 2.091840 3.709264 4.285606 6.301278 7.620516 12 H 1.077035 3.076368 3.214332 4.507888 6.301348 13 H 2.725573 3.049725 1.752436 2.522563 4.120374 14 H 2.135195 1.752435 3.049702 2.636092 4.598991 15 H 2.092305 2.449518 3.648065 5.522576 6.483280 16 H 4.947878 3.647921 2.449481 3.042278 1.824856 11 12 13 14 15 11 H 0.000000 12 H 2.416456 0.000000 13 H 4.599158 2.636308 0.000000 14 H 4.120304 2.522485 2.508214 0.000000 15 H 1.824852 3.042280 4.427305 3.537585 0.000000 16 H 6.483379 5.522673 3.537568 4.427175 5.374633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558106 -0.308813 -0.539394 2 6 0 0.558139 -0.308931 0.539472 3 6 0 1.929637 -0.346732 -0.088447 4 6 0 2.821175 0.617568 -0.002158 5 6 0 -2.821183 0.617576 0.002197 6 6 0 -1.929655 -0.346742 0.088344 7 1 0 -0.451494 0.575037 -1.157192 8 1 0 0.451576 0.574815 1.157417 9 1 0 2.156859 -1.234468 -0.654387 10 1 0 3.779908 0.547283 -0.479700 11 1 0 -3.779992 0.547122 0.479562 12 1 0 -2.156965 -1.234619 0.654038 13 1 0 0.425792 -1.177291 1.179587 14 1 0 -0.425731 -1.177065 -1.179660 15 1 0 -2.629895 1.517883 -0.552419 16 1 0 2.629902 1.517751 0.552665 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4124295 1.4221208 1.3775659 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2968244658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609629811 A.U. after 13 cycles Convg = 0.5569D-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 -- -10.18348 -10.18329 -10.18221 -10.18221 -10.17002 Alpha occ. eigenvalues -- -10.17002 -0.81011 -0.77109 -0.71185 -0.63123 Alpha occ. eigenvalues -- -0.55632 -0.55209 -0.47902 -0.45849 -0.42941 Alpha occ. eigenvalues -- -0.42894 -0.39028 -0.36740 -0.35983 -0.34208 Alpha occ. eigenvalues -- -0.32618 -0.26249 -0.24661 Alpha virt. eigenvalues -- 0.02369 0.03335 0.10821 0.12826 0.13291 Alpha virt. eigenvalues -- 0.13551 0.15748 0.17736 0.18478 0.18774 Alpha virt. eigenvalues -- 0.20223 0.20821 0.24229 0.29815 0.31303 Alpha virt. eigenvalues -- 0.37567 0.38433 0.49676 0.49834 0.52803 Alpha virt. eigenvalues -- 0.53598 0.54760 0.58161 0.60570 0.60894 Alpha virt. eigenvalues -- 0.65545 0.67537 0.68166 0.69682 0.70091 Alpha virt. eigenvalues -- 0.71821 0.75195 0.83732 0.85546 0.86370 Alpha virt. eigenvalues -- 0.87383 0.89741 0.91389 0.91705 0.94662 Alpha virt. eigenvalues -- 0.95494 0.95771 0.97610 0.99515 1.12940 Alpha virt. eigenvalues -- 1.14852 1.22218 1.24702 1.28754 1.36341 Alpha virt. eigenvalues -- 1.44228 1.49033 1.51624 1.53312 1.61912 Alpha virt. eigenvalues -- 1.68794 1.70905 1.80808 1.84777 1.87848 Alpha virt. eigenvalues -- 1.93891 1.94151 1.99595 2.00533 2.06590 Alpha virt. eigenvalues -- 2.07552 2.15971 2.20103 2.25809 2.26967 Alpha virt. eigenvalues -- 2.35802 2.37516 2.45586 2.46316 2.52442 Alpha virt. eigenvalues -- 2.61388 2.63992 2.76571 2.82418 2.88648 Alpha virt. eigenvalues -- 2.94207 4.11626 4.14652 4.18999 4.33660 Alpha virt. eigenvalues -- 4.39739 4.51737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054214 0.354313 -0.042867 -0.002220 -0.033048 0.386841 2 C 0.354313 5.054209 0.386839 -0.033048 -0.002219 -0.042861 3 C -0.042867 0.386839 4.760119 0.698311 0.000010 0.004432 4 C -0.002220 -0.033048 0.698311 4.990767 0.000002 0.000010 5 C -0.033048 -0.002219 0.000010 0.000002 4.990766 0.698313 6 C 0.386841 -0.042861 0.004432 0.000010 0.698313 4.760109 7 H 0.368016 -0.036745 0.000633 0.001835 -0.006830 -0.036425 8 H -0.036743 0.368016 -0.036424 -0.006829 0.001834 0.000632 9 H -0.001816 -0.057441 0.367917 -0.048662 -0.000001 -0.000044 10 H -0.000112 0.005381 -0.025267 0.367082 0.000000 0.000002 11 H 0.005381 -0.000112 0.000002 0.000000 0.367081 -0.025265 12 H -0.057442 -0.001815 -0.000044 -0.000001 -0.048662 0.367917 13 H -0.045180 0.366958 -0.032903 0.001340 0.000121 -0.002549 14 H 0.366957 -0.045186 -0.002551 0.000121 0.001340 -0.032907 15 H -0.013383 0.000209 -0.000013 -0.000002 0.370554 -0.035299 16 H 0.000210 -0.013383 -0.035299 0.370554 -0.000002 -0.000013 7 8 9 10 11 12 1 C 0.368016 -0.036743 -0.001816 -0.000112 0.005381 -0.057442 2 C -0.036745 0.368016 -0.057441 0.005381 -0.000112 -0.001815 3 C 0.000633 -0.036424 0.367917 -0.025267 0.000002 -0.000044 4 C 0.001835 -0.006829 -0.048662 0.367082 0.000000 -0.000001 5 C -0.006830 0.001834 -0.000001 0.000000 0.367081 -0.048662 6 C -0.036425 0.000632 -0.000044 0.000002 -0.025265 0.367917 7 H 0.584718 -0.005136 -0.000175 -0.000060 0.000055 0.005408 8 H -0.005136 0.584716 0.005408 0.000055 -0.000060 -0.000175 9 H -0.000175 0.005408 0.611822 -0.009080 0.000000 0.000005 10 H -0.000060 0.000055 -0.009080 0.570697 0.000000 0.000000 11 H 0.000055 -0.000060 0.000000 0.000000 0.570700 -0.009081 12 H 0.005408 -0.000175 0.000005 0.000000 -0.009081 0.611829 13 H 0.005927 -0.035609 -0.002203 -0.000233 0.000006 0.004257 14 H -0.035609 0.005928 0.004258 0.000006 -0.000233 -0.002204 15 H 0.007003 0.000107 0.000000 0.000000 -0.045688 0.006664 16 H 0.000107 0.007003 0.006664 -0.045687 0.000000 0.000000 13 14 15 16 1 C -0.045180 0.366957 -0.013383 0.000210 2 C 0.366958 -0.045186 0.000209 -0.013383 3 C -0.032903 -0.002551 -0.000013 -0.035299 4 C 0.001340 0.000121 -0.000002 0.370554 5 C 0.000121 0.001340 0.370554 -0.000002 6 C -0.002549 -0.032907 -0.035299 -0.000013 7 H 0.005927 -0.035609 0.007003 0.000107 8 H -0.035609 0.005928 0.000107 0.007003 9 H -0.002203 0.004258 0.000000 0.006664 10 H -0.000233 0.000006 0.000000 -0.045687 11 H 0.000006 -0.000233 -0.045688 0.000000 12 H 0.004257 -0.002204 0.006664 0.000000 13 H 0.601684 -0.004251 0.000025 0.000188 14 H -0.004251 0.601697 0.000188 0.000025 15 H 0.000025 0.000188 0.574613 0.000000 16 H 0.000188 0.000025 0.000000 0.574612 Mulliken atomic charges: 1 1 C -0.303124 2 C -0.303118 3 C -0.042895 4 C -0.339260 5 C -0.339259 6 C -0.042892 7 H 0.147275 8 H 0.147275 9 H 0.123347 10 H 0.137215 11 H 0.137213 12 H 0.123343 13 H 0.142422 14 H 0.142419 15 H 0.135020 16 H 0.135020 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013431 2 C -0.013421 3 C 0.080451 4 C -0.067025 5 C -0.067026 6 C 0.080452 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 892.8186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2755 Z= -0.0001 Tot= 0.2755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5635 YY= -36.3524 ZZ= -39.2874 XY= 0.0004 XZ= -1.4847 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4957 YY= 1.7154 ZZ= -1.2196 XY= 0.0004 XZ= -1.4847 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0021 YYY= -0.4715 ZZZ= -0.0001 XYY= -0.0008 XXY= 2.9780 XXZ= -0.0013 XZZ= 0.0017 YZZ= -0.6921 YYZ= 0.0000 XYZ= 3.9567 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -977.3468 YYYY= -123.4427 ZZZZ= -94.0554 XXXY= 0.0067 XXXZ= -33.9275 YYYX= -0.0003 YYYZ= -0.0002 ZZZX= -0.5343 ZZZY= 0.0008 XXYY= -184.2556 XXZZ= -192.7546 YYZZ= -34.6091 XXYZ= 0.0003 YYXZ= 2.0482 ZZXY= 0.0004 N-N= 2.132968244658D+02 E-N=-9.687988034626D+02 KE= 2.325008851128D+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 -0.003655030 -0.000901700 0.015083502 2 6 0.003660163 -0.000894258 -0.015100029 3 6 -0.018061187 -0.006590189 0.006875255 4 6 0.008837891 0.007780948 -0.000029252 5 6 -0.008844695 0.007779601 0.000024914 6 6 0.018057108 -0.006592268 -0.006858325 7 1 0.000484227 0.006333743 -0.005426164 8 1 -0.000482833 0.006335405 0.005430899 9 1 0.002335371 -0.008259391 -0.005632124 10 1 0.009009072 -0.000439404 -0.004427967 11 1 -0.009008871 -0.000439158 0.004428279 12 1 -0.002334925 -0.008258094 0.005628965 13 1 -0.001366962 -0.006264665 0.005541132 14 1 0.001367439 -0.006260565 -0.005542951 15 1 0.001819088 0.008336232 -0.005242672 16 1 -0.001815858 0.008333763 0.005246539 ------------------------------------------------------------------- Cartesian Forces: Max 0.018061187 RMS 0.007204217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022400362 RMS 0.005333249 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04202 Eigenvalues --- 0.04203 0.05447 0.05447 0.09097 0.09098 Eigenvalues --- 0.12678 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27448 0.31463 0.31466 Eigenvalues --- 0.35175 0.35175 0.35560 0.35561 0.36355 Eigenvalues --- 0.36356 0.36656 0.36656 0.36806 0.36806 Eigenvalues --- 0.62909 0.62910 RFO step: Lambda=-4.26589033D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02508055 RMS(Int)= 0.00010725 Iteration 2 RMS(Cart)= 0.00017163 RMS(Int)= 0.00001794 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93362 0.00008 0.00000 0.00027 0.00027 2.93389 R2 2.85132 -0.00058 0.00000 -0.00183 -0.00183 2.84949 R3 2.04774 0.00831 0.00000 0.02309 0.02309 2.07083 R4 2.05392 0.00843 0.00000 0.02369 0.02369 2.07761 R5 2.85137 -0.00060 0.00000 -0.00187 -0.00187 2.84950 R6 2.04773 0.00831 0.00000 0.02310 0.02310 2.07083 R7 2.05391 0.00844 0.00000 0.02369 0.02369 2.07760 R8 2.48710 0.02240 0.00000 0.03536 0.03536 2.52246 R9 2.03529 0.01026 0.00000 0.02789 0.02789 2.06318 R10 2.02840 0.01004 0.00000 0.02698 0.02698 2.05538 R11 2.03068 0.01002 0.00000 0.02701 0.02701 2.05769 R12 2.48709 0.02240 0.00000 0.03537 0.03537 2.52246 R13 2.02840 0.01004 0.00000 0.02698 0.02698 2.05538 R14 2.03068 0.01002 0.00000 0.02701 0.02701 2.05769 R15 2.03530 0.01026 0.00000 0.02788 0.02788 2.06318 A1 1.94387 0.00296 0.00000 0.01595 0.01592 1.95978 A2 1.90237 -0.00018 0.00000 0.00284 0.00281 1.90519 A3 1.89838 -0.00105 0.00000 -0.00491 -0.00493 1.89346 A4 1.92530 -0.00119 0.00000 -0.00430 -0.00437 1.92093 A5 1.91315 -0.00054 0.00000 -0.00071 -0.00071 1.91244 A6 1.87941 -0.00009 0.00000 -0.00974 -0.00976 1.86965 A7 1.94375 0.00297 0.00000 0.01603 0.01599 1.95974 A8 1.90238 -0.00019 0.00000 0.00285 0.00283 1.90520 A9 1.89843 -0.00105 0.00000 -0.00495 -0.00496 1.89347 A10 1.92531 -0.00119 0.00000 -0.00431 -0.00438 1.92093 A11 1.91320 -0.00055 0.00000 -0.00075 -0.00075 1.91245 A12 1.87943 -0.00009 0.00000 -0.00975 -0.00976 1.86966 A13 2.17741 0.00159 0.00000 0.00709 0.00709 2.18449 A14 2.01649 -0.00051 0.00000 -0.00184 -0.00184 2.01465 A15 2.08915 -0.00108 0.00000 -0.00529 -0.00529 2.08387 A16 2.12692 0.00035 0.00000 0.00212 0.00212 2.12904 A17 2.12592 -0.00024 0.00000 -0.00149 -0.00149 2.12443 A18 2.03034 -0.00010 0.00000 -0.00063 -0.00063 2.02971 A19 2.12691 0.00035 0.00000 0.00213 0.00213 2.12904 A20 2.12594 -0.00025 0.00000 -0.00150 -0.00150 2.12444 A21 2.03033 -0.00010 0.00000 -0.00063 -0.00063 2.02971 A22 2.17743 0.00159 0.00000 0.00707 0.00707 2.18450 A23 2.01649 -0.00051 0.00000 -0.00184 -0.00184 2.01465 A24 2.08913 -0.00108 0.00000 -0.00528 -0.00528 2.08385 D1 3.08769 0.00012 0.00000 -0.00085 -0.00090 3.08679 D2 -1.06734 0.00043 0.00000 0.00608 0.00607 -1.06127 D3 0.97731 -0.00037 0.00000 -0.00677 -0.00679 0.97052 D4 -1.06728 0.00043 0.00000 0.00603 0.00603 -1.06125 D5 1.06087 0.00074 0.00000 0.01296 0.01300 1.07387 D6 3.10553 -0.00006 0.00000 0.00012 0.00014 3.10567 D7 0.97733 -0.00037 0.00000 -0.00679 -0.00681 0.97052 D8 3.10548 -0.00006 0.00000 0.00014 0.00016 3.10564 D9 -1.13305 -0.00087 0.00000 -0.01270 -0.01270 -1.14575 D10 2.00930 0.00032 0.00000 0.01199 0.01197 2.02127 D11 -1.11422 0.00038 0.00000 0.01467 0.01466 -1.09956 D12 -0.10559 -0.00062 0.00000 0.00065 0.00066 -0.10492 D13 3.05408 -0.00056 0.00000 0.00333 0.00335 3.05743 D14 -2.17220 0.00055 0.00000 0.01563 0.01563 -2.15657 D15 0.98747 0.00061 0.00000 0.01831 0.01832 1.00579 D16 2.00932 0.00032 0.00000 0.01200 0.01198 2.02130 D17 -1.11418 0.00038 0.00000 0.01467 0.01466 -1.09952 D18 -0.10549 -0.00062 0.00000 0.00060 0.00061 -0.10488 D19 3.05419 -0.00056 0.00000 0.00327 0.00329 3.05748 D20 -2.17216 0.00055 0.00000 0.01562 0.01562 -2.15654 D21 0.98753 0.00061 0.00000 0.01830 0.01830 1.00582 D22 -3.12639 0.00006 0.00000 0.00234 0.00234 -3.12406 D23 0.01800 0.00009 0.00000 0.00317 0.00317 0.02116 D24 -0.00359 0.00001 0.00000 -0.00040 -0.00040 -0.00399 D25 3.14080 0.00004 0.00000 0.00043 0.00043 3.14123 D26 -3.12648 0.00006 0.00000 0.00241 0.00240 -3.12407 D27 -0.00366 0.00001 0.00000 -0.00034 -0.00034 -0.00400 D28 0.01805 0.00009 0.00000 0.00309 0.00309 0.02114 D29 3.14087 0.00004 0.00000 0.00035 0.00035 3.14122 Item Value Threshold Converged? Maximum Force 0.022400 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.081260 0.001800 NO RMS Displacement 0.025094 0.001200 NO Predicted change in Energy=-2.159885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565168 -0.309035 -0.532161 2 6 0 0.565174 -0.309121 0.532136 3 6 0 1.937608 -0.347289 -0.091328 4 6 0 2.852343 0.620164 0.003857 5 6 0 -2.852352 0.620156 -0.003782 6 6 0 -1.937621 -0.347318 0.091240 7 1 0 -0.464042 0.580485 -1.164130 8 1 0 0.464069 0.580299 1.164248 9 1 0 2.162579 -1.241962 -0.675238 10 1 0 3.822909 0.545125 -0.481298 11 1 0 -3.822940 0.545010 0.481314 12 1 0 -2.162629 -1.242106 0.674960 13 1 0 0.431555 -1.185390 1.182538 14 1 0 -0.431530 -1.185198 -1.182708 15 1 0 -2.667878 1.528334 -0.575487 16 1 0 2.667890 1.528218 0.575766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552547 0.000000 3 C 2.541591 1.507892 0.000000 4 C 3.581914 2.524636 1.334828 0.000000 5 C 2.524637 3.581934 4.887467 5.704700 0.000000 6 C 1.507887 2.541620 3.879527 4.887475 1.334829 7 H 1.095836 2.174397 2.789192 3.516273 2.655562 8 H 2.174408 1.095836 2.146674 2.655550 3.516324 9 H 2.886421 2.208992 1.091789 2.098680 5.391463 10 H 4.470727 3.517047 2.121989 1.087660 6.692740 11 H 3.517044 4.470757 5.857305 6.692758 1.087660 12 H 2.208992 2.886481 4.266127 5.391510 2.098673 13 H 2.168329 1.099420 2.143209 3.241840 3.930827 14 H 1.099423 2.168322 2.739711 3.930787 3.241843 15 H 2.792703 3.880167 4.996286 5.624344 1.088882 16 H 3.880163 2.792692 2.120343 1.088882 5.624369 6 7 8 9 10 6 C 0.000000 7 H 2.146673 0.000000 8 H 2.789254 2.506538 0.000000 9 H 4.266089 3.234110 3.096656 0.000000 10 H 5.857300 4.341135 3.740436 2.447037 0.000000 11 H 2.121988 3.740446 4.341208 6.352741 7.706207 12 H 1.091790 3.096658 3.234209 4.531055 6.352778 13 H 2.739761 3.070384 1.766083 2.539877 4.155035 14 H 2.143198 1.766080 3.070387 2.643889 4.646099 15 H 2.120346 2.470185 3.706014 5.569363 6.565507 16 H 4.996312 3.705999 2.470159 3.081274 1.848763 11 12 13 14 15 11 H 0.000000 12 H 2.447022 0.000000 13 H 4.646151 2.643982 0.000000 14 H 4.155027 2.539857 2.517797 0.000000 15 H 1.848762 3.081272 4.478999 3.568365 0.000000 16 H 6.565553 5.569421 3.568338 4.478979 5.458553 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565701 -0.309469 -0.531564 2 6 0 0.565711 -0.309477 0.531597 3 6 0 1.937517 -0.347696 -0.093243 4 6 0 2.852350 0.619762 0.000950 5 6 0 -2.852351 0.619769 -0.000958 6 6 0 -1.937527 -0.347700 0.093219 7 1 0 -0.465207 0.580003 -1.163701 8 1 0 0.465243 0.579992 1.163743 9 1 0 2.161898 -1.242414 -0.677311 10 1 0 3.822427 0.544683 -0.485174 11 1 0 -3.822450 0.544662 0.485119 12 1 0 -2.161951 -1.242444 0.677233 13 1 0 0.432742 -1.185696 1.182200 14 1 0 -0.432719 -1.185681 -1.182178 15 1 0 -2.668448 1.527903 -0.572916 16 1 0 2.668474 1.527859 0.572975 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3461324 1.3973328 1.3533601 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6189008141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611697487 A.U. after 11 cycles Convg = 0.6533D-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 -0.000957312 0.000354205 0.003492021 2 6 0.000959112 0.000355529 -0.003495961 3 6 -0.001186009 0.001125603 0.001257820 4 6 -0.000319967 -0.001062125 -0.000300260 5 6 0.000320291 -0.001061990 0.000299997 6 6 0.001183752 0.001125932 -0.001253600 7 1 0.000100641 0.000086679 -0.000623455 8 1 -0.000101749 0.000086383 0.000623782 9 1 0.000611204 0.000332717 -0.000342090 10 1 -0.000477622 -0.000306578 0.000236312 11 1 0.000477893 -0.000306350 -0.000236223 12 1 -0.000610313 0.000332663 0.000341501 13 1 -0.000039464 -0.000185898 0.000741060 14 1 0.000039363 -0.000184606 -0.000740302 15 1 0.000285446 -0.000346261 0.000126641 16 1 -0.000285268 -0.000345903 -0.000127242 ------------------------------------------------------------------- Cartesian Forces: Max 0.003495961 RMS 0.000935585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001997915 RMS 0.000582934 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= -2.07D-03 DEPred=-2.16D-03 R= 9.57D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3640D-01 Trust test= 9.57D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04084 Eigenvalues --- 0.04088 0.05356 0.05415 0.09245 0.09257 Eigenvalues --- 0.12786 0.12789 0.15914 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21830 0.21955 Eigenvalues --- 0.22001 0.22005 0.27348 0.30875 0.31465 Eigenvalues --- 0.34771 0.35175 0.35461 0.35561 0.36353 Eigenvalues --- 0.36355 0.36656 0.36705 0.36806 0.37732 Eigenvalues --- 0.62910 0.67216 RFO step: Lambda=-1.02388255D-04 EMin= 2.29998856D-03 Quartic linear search produced a step of -0.01650. Iteration 1 RMS(Cart)= 0.01461889 RMS(Int)= 0.00008092 Iteration 2 RMS(Cart)= 0.00012950 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93389 -0.00156 0.00000 -0.00558 -0.00559 2.92830 R2 2.84949 -0.00181 0.00003 -0.00572 -0.00569 2.84381 R3 2.07083 0.00044 -0.00038 0.00208 0.00170 2.07253 R4 2.07761 0.00059 -0.00039 0.00254 0.00215 2.07976 R5 2.84950 -0.00181 0.00003 -0.00572 -0.00569 2.84381 R6 2.07083 0.00044 -0.00038 0.00208 0.00170 2.07253 R7 2.07760 0.00059 -0.00039 0.00254 0.00215 2.07975 R8 2.52246 -0.00200 -0.00058 -0.00179 -0.00237 2.52009 R9 2.06318 0.00003 -0.00046 0.00114 0.00068 2.06386 R10 2.05538 -0.00051 -0.00045 -0.00036 -0.00080 2.05458 R11 2.05769 -0.00030 -0.00045 0.00020 -0.00025 2.05744 R12 2.52246 -0.00200 -0.00058 -0.00179 -0.00237 2.52009 R13 2.05538 -0.00051 -0.00045 -0.00036 -0.00080 2.05458 R14 2.05769 -0.00030 -0.00045 0.00020 -0.00025 2.05744 R15 2.06318 0.00003 -0.00046 0.00114 0.00068 2.06386 A1 1.95978 0.00038 -0.00026 0.00349 0.00322 1.96300 A2 1.90519 0.00008 -0.00005 0.00216 0.00210 1.90729 A3 1.89346 -0.00005 0.00008 -0.00063 -0.00054 1.89291 A4 1.92093 -0.00006 0.00007 0.00116 0.00122 1.92215 A5 1.91244 -0.00013 0.00001 -0.00109 -0.00108 1.91136 A6 1.86965 -0.00024 0.00016 -0.00554 -0.00538 1.86428 A7 1.95974 0.00039 -0.00026 0.00352 0.00325 1.96299 A8 1.90520 0.00007 -0.00005 0.00215 0.00209 1.90730 A9 1.89347 -0.00005 0.00008 -0.00063 -0.00055 1.89292 A10 1.92093 -0.00006 0.00007 0.00116 0.00123 1.92215 A11 1.91245 -0.00014 0.00001 -0.00110 -0.00109 1.91136 A12 1.86966 -0.00024 0.00016 -0.00555 -0.00539 1.86428 A13 2.18449 0.00001 -0.00012 0.00032 0.00020 2.18469 A14 2.01465 0.00077 0.00003 0.00467 0.00469 2.01934 A15 2.08387 -0.00078 0.00009 -0.00493 -0.00484 2.07902 A16 2.12904 -0.00018 -0.00003 -0.00104 -0.00108 2.12796 A17 2.12443 -0.00027 0.00002 -0.00169 -0.00167 2.12276 A18 2.02971 0.00045 0.00001 0.00273 0.00274 2.03245 A19 2.12904 -0.00018 -0.00004 -0.00104 -0.00108 2.12796 A20 2.12444 -0.00027 0.00002 -0.00170 -0.00167 2.12276 A21 2.02971 0.00045 0.00001 0.00273 0.00274 2.03245 A22 2.18450 0.00001 -0.00012 0.00031 0.00020 2.18469 A23 2.01465 0.00077 0.00003 0.00466 0.00469 2.01934 A24 2.08385 -0.00077 0.00009 -0.00492 -0.00484 2.07902 D1 3.08679 -0.00013 0.00001 -0.00597 -0.00596 3.08083 D2 -1.06127 0.00010 -0.00010 -0.00062 -0.00072 -1.06199 D3 0.97052 -0.00018 0.00011 -0.00641 -0.00630 0.96423 D4 -1.06125 0.00010 -0.00010 -0.00064 -0.00073 -1.06198 D5 1.07387 0.00033 -0.00021 0.00472 0.00451 1.07838 D6 3.10567 0.00006 0.00000 -0.00107 -0.00107 3.10460 D7 0.97052 -0.00018 0.00011 -0.00640 -0.00629 0.96423 D8 3.10564 0.00006 0.00000 -0.00105 -0.00105 3.10459 D9 -1.14575 -0.00022 0.00021 -0.00684 -0.00663 -1.15238 D10 2.02127 0.00021 -0.00020 0.01964 0.01945 2.04072 D11 -1.09956 0.00016 -0.00024 0.01654 0.01629 -1.08327 D12 -0.10492 -0.00011 -0.00001 0.01367 0.01367 -0.09126 D13 3.05743 -0.00016 -0.00006 0.01057 0.01051 3.06794 D14 -2.15657 0.00030 -0.00026 0.02039 0.02013 -2.13643 D15 1.00579 0.00025 -0.00030 0.01728 0.01698 1.02277 D16 2.02130 0.00021 -0.00020 0.01963 0.01944 2.04074 D17 -1.09952 0.00016 -0.00024 0.01653 0.01628 -1.08324 D18 -0.10488 -0.00011 -0.00001 0.01365 0.01365 -0.09123 D19 3.05748 -0.00016 -0.00005 0.01055 0.01049 3.06797 D20 -2.15654 0.00030 -0.00026 0.02038 0.02013 -2.13641 D21 1.00582 0.00025 -0.00030 0.01728 0.01697 1.02279 D22 -3.12406 -0.00017 -0.00004 -0.00574 -0.00577 -3.12983 D23 0.02116 -0.00008 -0.00005 -0.00312 -0.00317 0.01800 D24 -0.00399 -0.00010 0.00001 -0.00241 -0.00241 -0.00640 D25 3.14123 -0.00001 -0.00001 0.00021 0.00020 3.14142 D26 -3.12407 -0.00017 -0.00004 -0.00573 -0.00576 -3.12983 D27 -0.00400 -0.00010 0.00001 -0.00240 -0.00240 -0.00640 D28 0.02114 -0.00008 -0.00005 -0.00311 -0.00315 0.01799 D29 3.14122 -0.00001 -0.00001 0.00022 0.00021 3.14143 Item Value Threshold Converged? Maximum Force 0.001998 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.038049 0.001800 NO RMS Displacement 0.014631 0.001200 NO Predicted change in Energy=-5.266012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567348 -0.301395 -0.527687 2 6 0 0.567346 -0.301479 0.527633 3 6 0 1.935150 -0.343664 -0.098460 4 6 0 2.859075 0.611951 0.009140 5 6 0 -2.859080 0.611944 -0.009049 6 6 0 -1.935157 -0.343693 0.098381 7 1 0 -0.470526 0.587012 -1.163446 8 1 0 0.470526 0.586822 1.163538 9 1 0 2.155637 -1.231301 -0.695346 10 1 0 3.828954 0.531097 -0.475503 11 1 0 -3.828965 0.530997 0.475564 12 1 0 -2.155658 -1.231442 0.695095 13 1 0 0.435120 -1.176935 1.181331 14 1 0 -0.435111 -1.176742 -1.181530 15 1 0 -2.682535 1.513653 -0.593110 16 1 0 2.682538 1.513548 0.593376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549590 0.000000 3 C 2.539393 1.504879 0.000000 4 C 3.586468 2.520954 1.333572 0.000000 5 C 2.520954 3.586469 4.889358 5.718184 0.000000 6 C 1.504877 2.539402 3.875310 4.889364 1.333572 7 H 1.096736 2.174015 2.790632 3.530131 2.653007 8 H 2.174018 1.096735 2.145593 2.653004 3.530137 9 H 2.882270 2.209731 1.092148 2.094923 5.386644 10 H 4.474733 3.512485 2.119873 1.087235 6.704768 11 H 3.512483 4.474738 5.858290 6.704774 1.087235 12 H 2.209732 2.882295 4.260586 5.386667 2.094921 13 H 2.166162 1.100558 2.140630 3.232600 3.933045 14 H 1.100559 2.166159 2.735909 3.933037 3.232605 15 H 2.787956 3.887480 5.001732 5.646700 1.088750 16 H 3.887487 2.787953 2.118127 1.088750 5.646710 6 7 8 9 10 6 C 0.000000 7 H 2.145592 0.000000 8 H 2.790650 2.510066 0.000000 9 H 4.260569 3.228329 3.098487 0.000000 10 H 5.858291 4.354528 3.737458 2.440158 0.000000 11 H 2.119872 3.737460 4.354544 6.347613 7.716751 12 H 1.092148 3.098487 3.228369 4.529965 6.347631 13 H 2.735925 3.070779 1.764202 2.546576 4.144946 14 H 2.140627 1.764202 3.070779 2.636537 4.647304 15 H 2.118129 2.465144 3.726476 5.563554 6.586253 16 H 5.001747 3.726487 2.465137 3.077764 1.849860 11 12 13 14 15 11 H 0.000000 12 H 2.440152 0.000000 13 H 4.647318 2.636575 0.000000 14 H 4.144947 2.546566 2.518018 0.000000 15 H 1.849860 3.077763 4.484159 3.554628 0.000000 16 H 6.586270 5.563583 3.554614 4.484160 5.494702 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568141 -0.302500 -0.526798 2 6 0 0.568142 -0.302491 0.526811 3 6 0 1.935001 -0.344736 -0.101339 4 6 0 2.859089 0.610886 0.004781 5 6 0 -2.859087 0.610891 -0.004789 6 6 0 -1.935005 -0.344738 0.101335 7 1 0 -0.472275 0.585848 -1.162783 8 1 0 0.472283 0.585868 1.162780 9 1 0 2.154586 -1.232428 -0.698476 10 1 0 3.828236 0.529986 -0.481315 11 1 0 -3.828241 0.529991 0.481293 12 1 0 -2.154609 -1.232433 0.698461 13 1 0 0.436899 -1.177887 1.180787 14 1 0 -0.436892 -1.177907 -1.180760 15 1 0 -2.683420 1.512547 -0.589198 16 1 0 2.683435 1.512537 0.589201 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5350311 1.3936381 1.3520922 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7488454542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611767160 A.U. after 10 cycles Convg = 0.7768D-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 -0.000096222 -0.000077423 0.001145399 2 6 0.000096939 -0.000076977 -0.001146512 3 6 -0.000295743 0.000131982 0.000315793 4 6 0.000290585 -0.000051936 0.000061538 5 6 -0.000290388 -0.000051992 -0.000061681 6 6 0.000294702 0.000132087 -0.000314831 7 1 -0.000043521 -0.000082130 -0.000089472 8 1 0.000043273 -0.000082162 0.000089608 9 1 0.000050258 0.000239429 -0.000082795 10 1 -0.000232227 -0.000062020 0.000110044 11 1 0.000232272 -0.000061902 -0.000109973 12 1 -0.000049849 0.000239441 0.000082841 13 1 0.000001340 0.000052729 0.000256396 14 1 -0.000001484 0.000053105 -0.000256269 15 1 0.000037712 -0.000151182 0.000158355 16 1 -0.000037648 -0.000151048 -0.000158442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146512 RMS 0.000280956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000422563 RMS 0.000146337 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= -6.97D-05 DEPred=-5.27D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 6.23D-02 DXNew= 5.6576D-01 1.8686D-01 Trust test= 1.32D+00 RLast= 6.23D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00231 0.00477 0.00649 0.01704 0.01707 Eigenvalues --- 0.03139 0.03198 0.03199 0.03216 0.04055 Eigenvalues --- 0.04088 0.04974 0.05403 0.09169 0.09297 Eigenvalues --- 0.12767 0.12817 0.15670 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16041 0.21254 0.21947 Eigenvalues --- 0.22000 0.22036 0.27167 0.31465 0.31688 Eigenvalues --- 0.34899 0.35175 0.35561 0.35605 0.36355 Eigenvalues --- 0.36436 0.36656 0.36718 0.36806 0.37399 Eigenvalues --- 0.62910 0.68092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.92673986D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50033 -0.50033 Iteration 1 RMS(Cart)= 0.01621172 RMS(Int)= 0.00011816 Iteration 2 RMS(Cart)= 0.00017958 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92830 -0.00042 -0.00280 -0.00035 -0.00314 2.92516 R2 2.84381 -0.00032 -0.00285 0.00046 -0.00239 2.84142 R3 2.07253 -0.00002 0.00085 -0.00040 0.00045 2.07298 R4 2.07976 0.00011 0.00107 0.00000 0.00107 2.08083 R5 2.84381 -0.00032 -0.00285 0.00046 -0.00239 2.84142 R6 2.07253 -0.00002 0.00085 -0.00040 0.00045 2.07298 R7 2.07975 0.00011 0.00108 0.00000 0.00107 2.08083 R8 2.52009 -0.00017 -0.00119 0.00085 -0.00034 2.51975 R9 2.06386 -0.00014 0.00034 -0.00049 -0.00015 2.06371 R10 2.05458 -0.00025 -0.00040 -0.00044 -0.00084 2.05374 R11 2.05744 -0.00020 -0.00013 -0.00042 -0.00054 2.05690 R12 2.52009 -0.00017 -0.00119 0.00085 -0.00034 2.51975 R13 2.05458 -0.00025 -0.00040 -0.00044 -0.00084 2.05374 R14 2.05744 -0.00020 -0.00013 -0.00042 -0.00054 2.05690 R15 2.06386 -0.00014 0.00034 -0.00049 -0.00015 2.06371 A1 1.96300 0.00034 0.00161 0.00216 0.00377 1.96677 A2 1.90729 0.00002 0.00105 0.00032 0.00137 1.90866 A3 1.89291 -0.00008 -0.00027 0.00004 -0.00023 1.89269 A4 1.92215 -0.00016 0.00061 -0.00157 -0.00098 1.92118 A5 1.91136 -0.00007 -0.00054 0.00030 -0.00024 1.91111 A6 1.86428 -0.00007 -0.00269 -0.00141 -0.00411 1.86017 A7 1.96299 0.00034 0.00162 0.00217 0.00378 1.96678 A8 1.90730 0.00002 0.00105 0.00032 0.00136 1.90866 A9 1.89292 -0.00008 -0.00028 0.00004 -0.00023 1.89268 A10 1.92215 -0.00016 0.00061 -0.00158 -0.00097 1.92118 A11 1.91136 -0.00007 -0.00054 0.00030 -0.00025 1.91111 A12 1.86428 -0.00007 -0.00269 -0.00141 -0.00411 1.86017 A13 2.18469 0.00016 0.00010 0.00112 0.00122 2.18591 A14 2.01934 0.00007 0.00235 -0.00077 0.00158 2.02092 A15 2.07902 -0.00023 -0.00242 -0.00034 -0.00277 2.07625 A16 2.12796 -0.00006 -0.00054 -0.00020 -0.00074 2.12722 A17 2.12276 -0.00002 -0.00084 0.00040 -0.00043 2.12233 A18 2.03245 0.00008 0.00137 -0.00019 0.00118 2.03363 A19 2.12796 -0.00006 -0.00054 -0.00020 -0.00074 2.12722 A20 2.12276 -0.00002 -0.00084 0.00040 -0.00044 2.12233 A21 2.03245 0.00008 0.00137 -0.00019 0.00118 2.03363 A22 2.18469 0.00016 0.00010 0.00112 0.00121 2.18591 A23 2.01934 0.00007 0.00235 -0.00077 0.00158 2.02092 A24 2.07902 -0.00023 -0.00242 -0.00034 -0.00276 2.07625 D1 3.08083 0.00003 -0.00298 0.00562 0.00263 3.08346 D2 -1.06199 0.00007 -0.00036 0.00531 0.00495 -1.05704 D3 0.96423 -0.00005 -0.00315 0.00382 0.00067 0.96489 D4 -1.06198 0.00007 -0.00037 0.00530 0.00494 -1.05705 D5 1.07838 0.00011 0.00226 0.00499 0.00726 1.08564 D6 3.10460 -0.00001 -0.00054 0.00351 0.00298 3.10757 D7 0.96423 -0.00005 -0.00315 0.00382 0.00067 0.96489 D8 3.10459 -0.00001 -0.00053 0.00351 0.00299 3.10758 D9 -1.15238 -0.00012 -0.00332 0.00202 -0.00129 -1.15367 D10 2.04072 0.00011 0.00973 0.01175 0.02148 2.06220 D11 -1.08327 0.00009 0.00815 0.01149 0.01964 -1.06363 D12 -0.09126 -0.00004 0.00684 0.01097 0.01781 -0.07345 D13 3.06794 -0.00005 0.00526 0.01070 0.01596 3.08390 D14 -2.13643 0.00018 0.01007 0.01343 0.02351 -2.11292 D15 1.02277 0.00017 0.00849 0.01317 0.02166 1.04443 D16 2.04074 0.00011 0.00973 0.01175 0.02148 2.06222 D17 -1.08324 0.00009 0.00815 0.01148 0.01962 -1.06361 D18 -0.09123 -0.00004 0.00683 0.01097 0.01780 -0.07344 D19 3.06797 -0.00005 0.00525 0.01070 0.01594 3.08391 D20 -2.13641 0.00018 0.01007 0.01343 0.02350 -2.11290 D21 1.02279 0.00017 0.00849 0.01316 0.02165 1.04444 D22 -3.12983 -0.00004 -0.00289 -0.00024 -0.00313 -3.13295 D23 0.01800 -0.00007 -0.00158 -0.00250 -0.00408 0.01392 D24 -0.00640 -0.00002 -0.00120 0.00003 -0.00117 -0.00757 D25 3.14142 -0.00005 0.00010 -0.00222 -0.00213 3.13930 D26 -3.12983 -0.00004 -0.00288 -0.00024 -0.00311 -3.13295 D27 -0.00640 -0.00002 -0.00120 0.00003 -0.00117 -0.00757 D28 0.01799 -0.00007 -0.00158 -0.00250 -0.00407 0.01392 D29 3.14143 -0.00005 0.00010 -0.00223 -0.00213 3.13930 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.048618 0.001800 NO RMS Displacement 0.016223 0.001200 NO Predicted change in Energy=-1.669897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570383 -0.298334 -0.523189 2 6 0 0.570376 -0.298417 0.523114 3 6 0 1.935092 -0.338677 -0.106794 4 6 0 2.867789 0.606161 0.016866 5 6 0 -2.867791 0.606155 -0.016765 6 6 0 -1.935096 -0.338708 0.106720 7 1 0 -0.476996 0.587906 -1.162882 8 1 0 0.476980 0.587717 1.162954 9 1 0 2.149185 -1.215866 -0.721053 10 1 0 3.835875 0.524299 -0.470189 11 1 0 -3.835873 0.524209 0.470284 12 1 0 -2.149185 -1.216006 0.720823 13 1 0 0.442027 -1.174024 1.178338 14 1 0 -0.442029 -1.173832 -1.178558 15 1 0 -2.699366 1.498944 -0.616190 16 1 0 2.699363 1.498844 0.616448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547928 0.000000 3 C 2.540161 1.503614 0.000000 4 C 3.595941 2.520447 1.333392 0.000000 5 C 2.520447 3.595930 4.895764 5.735678 0.000000 6 C 1.503615 2.540157 3.876073 4.895769 1.333392 7 H 1.096973 2.173738 2.791424 3.546790 2.651380 8 H 2.173737 1.096973 2.143959 2.651382 3.546769 9 H 2.876989 2.209593 1.092066 2.093012 5.383849 10 H 4.482705 3.510982 2.118905 1.086791 6.719482 11 H 3.510982 4.482693 5.863586 6.719478 1.086791 12 H 2.209594 2.876990 4.258636 5.383853 2.093012 13 H 2.164948 1.101127 2.139769 3.225275 3.943628 14 H 1.101126 2.164949 2.738041 3.943642 3.225281 15 H 2.787729 3.901248 5.011441 5.673714 1.088462 16 H 3.901264 2.787731 2.117469 1.088462 5.673716 6 7 8 9 10 6 C 0.000000 7 H 2.143958 0.000000 8 H 2.791416 2.513878 0.000000 9 H 4.258634 3.216463 3.098171 0.000000 10 H 5.863592 4.368607 3.735419 2.436396 0.000000 11 H 2.118905 3.735418 4.368584 6.345713 7.729180 12 H 1.092066 3.098170 3.216463 4.533761 6.345716 13 H 2.738035 3.070881 1.762154 2.554178 4.137650 14 H 2.139771 1.762155 3.070881 2.631629 4.656812 15 H 2.117468 2.463289 3.752981 5.557845 6.609133 16 H 5.011450 3.753009 2.463292 3.075915 1.849914 11 12 13 14 15 11 H 0.000000 12 H 2.436398 0.000000 13 H 4.656798 2.631628 0.000000 14 H 4.137657 2.554175 2.517244 0.000000 15 H 1.849914 3.075915 4.498160 3.543383 0.000000 16 H 6.609129 5.557852 3.543375 4.498176 5.537659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571623 -0.299937 -0.521794 2 6 0 0.571619 -0.299913 0.521795 3 6 0 1.934834 -0.340242 -0.111349 4 6 0 2.867824 0.604607 0.009996 5 6 0 -2.867819 0.604611 -0.010007 6 6 0 -1.934836 -0.340242 0.111359 7 1 0 -0.479754 0.586237 -1.161799 8 1 0 0.479745 0.586287 1.161763 9 1 0 2.147466 -1.217495 -0.726024 10 1 0 3.834750 0.522692 -0.479349 11 1 0 -3.834742 0.522718 0.479349 12 1 0 -2.147467 -1.217475 0.726060 13 1 0 0.444825 -1.175452 1.177414 14 1 0 -0.444829 -1.175502 -1.177376 15 1 0 -2.700818 1.497337 -0.609923 16 1 0 2.700825 1.497352 0.609885 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6777903 1.3876402 1.3483076 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7238100462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611786622 A.U. after 9 cycles Convg = 0.7064D-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 0.000319879 -0.000081251 -0.000322329 2 6 -0.000320107 -0.000081352 0.000322795 3 6 0.000214096 -0.000093785 -0.000251133 4 6 -0.000000752 0.000086864 0.000126211 5 6 0.000000779 0.000086811 -0.000126141 6 6 -0.000213872 -0.000093647 0.000250687 7 1 -0.000021609 0.000003107 0.000091483 8 1 0.000021752 0.000003136 -0.000091516 9 1 -0.000110290 0.000011182 -0.000004715 10 1 0.000031209 0.000000022 0.000003347 11 1 -0.000031275 -0.000000016 -0.000003412 12 1 0.000110231 0.000011153 0.000004819 13 1 0.000061476 0.000050371 -0.000053986 14 1 -0.000061454 0.000050241 0.000053853 15 1 -0.000050093 0.000023588 0.000031279 16 1 0.000050029 0.000023575 -0.000031242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322795 RMS 0.000127384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000221853 RMS 0.000060573 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= -1.95D-05 DEPred=-1.67D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 7.21D-02 DXNew= 5.6576D-01 2.1622D-01 Trust test= 1.17D+00 RLast= 7.21D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00232 0.00336 0.00649 0.01694 0.01704 Eigenvalues --- 0.03127 0.03198 0.03198 0.03218 0.04024 Eigenvalues --- 0.04056 0.05391 0.05398 0.09197 0.09341 Eigenvalues --- 0.12845 0.12859 0.15927 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16834 0.21766 0.21942 Eigenvalues --- 0.22000 0.22038 0.27185 0.31465 0.33423 Eigenvalues --- 0.35175 0.35180 0.35561 0.35748 0.36355 Eigenvalues --- 0.36499 0.36656 0.36736 0.36806 0.37462 Eigenvalues --- 0.62910 0.69446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.22875564D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27488 -0.35779 0.08292 Iteration 1 RMS(Cart)= 0.00786428 RMS(Int)= 0.00002474 Iteration 2 RMS(Cart)= 0.00003875 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92516 -0.00001 -0.00040 -0.00031 -0.00071 2.92445 R2 2.84142 0.00022 -0.00018 0.00044 0.00026 2.84168 R3 2.07298 -0.00005 -0.00002 0.00002 0.00000 2.07298 R4 2.08083 -0.00008 0.00012 -0.00013 -0.00001 2.08082 R5 2.84142 0.00022 -0.00018 0.00044 0.00026 2.84168 R6 2.07298 -0.00005 -0.00002 0.00002 0.00000 2.07298 R7 2.08083 -0.00008 0.00012 -0.00013 -0.00001 2.08082 R8 2.51975 0.00015 0.00010 0.00001 0.00011 2.51986 R9 2.06371 -0.00003 -0.00010 0.00006 -0.00004 2.06367 R10 2.05374 0.00002 -0.00016 0.00014 -0.00002 2.05371 R11 2.05690 0.00000 -0.00013 0.00008 -0.00005 2.05685 R12 2.51975 0.00015 0.00010 0.00001 0.00011 2.51986 R13 2.05374 0.00002 -0.00016 0.00014 -0.00002 2.05371 R14 2.05690 0.00000 -0.00013 0.00008 -0.00005 2.05685 R15 2.06371 -0.00003 -0.00010 0.00006 -0.00004 2.06367 A1 1.96677 -0.00005 0.00077 -0.00064 0.00013 1.96690 A2 1.90866 0.00002 0.00020 0.00026 0.00047 1.90913 A3 1.89269 0.00003 -0.00002 0.00014 0.00012 1.89281 A4 1.92118 0.00000 -0.00037 0.00023 -0.00014 1.92104 A5 1.91111 -0.00002 0.00002 -0.00054 -0.00052 1.91059 A6 1.86017 0.00002 -0.00068 0.00062 -0.00006 1.86011 A7 1.96678 -0.00005 0.00077 -0.00065 0.00013 1.96690 A8 1.90866 0.00002 0.00020 0.00026 0.00047 1.90913 A9 1.89268 0.00003 -0.00002 0.00014 0.00012 1.89281 A10 1.92118 0.00000 -0.00037 0.00023 -0.00014 1.92104 A11 1.91111 -0.00002 0.00002 -0.00054 -0.00052 1.91059 A12 1.86017 0.00002 -0.00068 0.00062 -0.00006 1.86011 A13 2.18591 0.00000 0.00032 -0.00021 0.00010 2.18601 A14 2.02092 -0.00010 0.00005 -0.00032 -0.00027 2.02065 A15 2.07625 0.00010 -0.00036 0.00055 0.00019 2.07644 A16 2.12722 -0.00002 -0.00011 -0.00020 -0.00031 2.12691 A17 2.12233 0.00007 0.00002 0.00037 0.00039 2.12272 A18 2.03363 -0.00005 0.00010 -0.00018 -0.00008 2.03354 A19 2.12722 -0.00002 -0.00011 -0.00020 -0.00031 2.12691 A20 2.12233 0.00007 0.00002 0.00037 0.00039 2.12272 A21 2.03363 -0.00005 0.00010 -0.00018 -0.00008 2.03355 A22 2.18591 0.00000 0.00032 -0.00021 0.00010 2.18601 A23 2.02092 -0.00010 0.00004 -0.00032 -0.00027 2.02065 A24 2.07625 0.00010 -0.00036 0.00055 0.00019 2.07645 D1 3.08346 -0.00001 0.00122 -0.00278 -0.00156 3.08190 D2 -1.05704 -0.00003 0.00142 -0.00274 -0.00132 -1.05836 D3 0.96489 0.00002 0.00071 -0.00178 -0.00107 0.96382 D4 -1.05705 -0.00003 0.00142 -0.00274 -0.00132 -1.05836 D5 1.08564 -0.00005 0.00162 -0.00270 -0.00108 1.08456 D6 3.10757 0.00000 0.00091 -0.00173 -0.00083 3.10674 D7 0.96489 0.00002 0.00071 -0.00178 -0.00107 0.96382 D8 3.10758 0.00000 0.00091 -0.00174 -0.00083 3.10675 D9 -1.15367 0.00005 0.00019 -0.00077 -0.00058 -1.15425 D10 2.06220 0.00004 0.00429 0.00624 0.01054 2.07274 D11 -1.06363 0.00002 0.00405 0.00467 0.00871 -1.05492 D12 -0.07345 0.00005 0.00376 0.00619 0.00995 -0.06350 D13 3.08390 0.00003 0.00352 0.00461 0.00813 3.09203 D14 -2.11292 0.00004 0.00479 0.00562 0.01041 -2.10251 D15 1.04443 0.00002 0.00455 0.00405 0.00859 1.05302 D16 2.06222 0.00004 0.00429 0.00624 0.01053 2.07276 D17 -1.06361 0.00002 0.00404 0.00467 0.00871 -1.05490 D18 -0.07344 0.00005 0.00376 0.00619 0.00995 -0.06349 D19 3.08391 0.00003 0.00351 0.00461 0.00813 3.09204 D20 -2.11290 0.00004 0.00479 0.00562 0.01041 -2.10249 D21 1.04444 0.00002 0.00454 0.00405 0.00859 1.05303 D22 -3.13295 -0.00003 -0.00038 -0.00174 -0.00213 -3.13508 D23 0.01392 -0.00002 -0.00086 -0.00090 -0.00176 0.01216 D24 -0.00757 -0.00001 -0.00012 -0.00013 -0.00026 -0.00783 D25 3.13930 0.00000 -0.00060 0.00071 0.00011 3.13941 D26 -3.13295 -0.00003 -0.00038 -0.00175 -0.00213 -3.13507 D27 -0.00757 -0.00001 -0.00012 -0.00013 -0.00026 -0.00783 D28 0.01392 -0.00002 -0.00086 -0.00090 -0.00176 0.01216 D29 3.13930 0.00000 -0.00060 0.00071 0.00011 3.13941 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.019701 0.001800 NO RMS Displacement 0.007870 0.001200 NO Predicted change in Energy=-2.080593D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571259 -0.295295 -0.521954 2 6 0 0.571253 -0.295379 0.521880 3 6 0 1.934925 -0.336724 -0.110539 4 6 0 2.872601 0.602318 0.020073 5 6 0 -2.872604 0.602313 -0.019973 6 6 0 -1.934929 -0.336753 0.110465 7 1 0 -0.479851 0.591089 -1.161736 8 1 0 0.479837 0.590898 1.161811 9 1 0 2.144106 -1.210362 -0.731476 10 1 0 3.840115 0.518728 -0.467799 11 1 0 -3.840115 0.518638 0.467890 12 1 0 -2.144105 -1.210502 0.731248 13 1 0 0.444117 -1.170780 1.177607 14 1 0 -0.444119 -1.170586 -1.177827 15 1 0 -2.709406 1.491436 -0.626210 16 1 0 2.709400 1.491334 0.626466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547554 0.000000 3 C 2.540067 1.503751 0.000000 4 C 3.599955 2.520689 1.333452 0.000000 5 C 2.520689 3.599945 4.899218 5.745345 0.000000 6 C 1.503751 2.540063 3.876160 4.899222 1.333452 7 H 1.096975 2.173754 2.792310 3.554678 2.651229 8 H 2.173753 1.096975 2.143977 2.651230 3.554660 9 H 2.873056 2.209516 1.092045 2.093165 5.381394 10 H 4.486177 3.511082 2.118768 1.086779 6.728160 11 H 3.511082 4.486168 5.866627 6.728157 1.086779 12 H 2.209516 2.873056 4.255653 5.381396 2.093166 13 H 2.164710 1.101122 2.139505 3.222002 3.946986 14 H 1.101121 2.164711 2.737569 3.946997 3.222008 15 H 2.788360 3.908138 5.017758 5.689202 1.088438 16 H 3.908150 2.788361 2.117730 1.088438 5.689202 6 7 8 9 10 6 C 0.000000 7 H 2.143978 0.000000 8 H 2.792303 2.513936 0.000000 9 H 4.255653 3.211775 3.098203 0.000000 10 H 5.866632 4.375945 3.735279 2.436334 0.000000 11 H 2.118769 3.735278 4.375926 6.343407 7.737018 12 H 1.092045 3.098203 3.211774 4.530818 6.343409 13 H 2.737563 3.070900 1.762111 2.556585 4.134562 14 H 2.139506 1.762111 3.070900 2.626732 4.659677 15 H 2.117730 2.463398 3.765536 5.555841 6.623253 16 H 5.017764 3.765559 2.463399 3.076154 1.849836 11 12 13 14 15 11 H 0.000000 12 H 2.436336 0.000000 13 H 4.659665 2.626729 0.000000 14 H 4.134567 2.556582 2.517347 0.000000 15 H 1.849836 3.076154 4.503983 3.538667 0.000000 16 H 6.623250 5.555845 3.538660 4.503996 5.561714 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572698 -0.297146 -0.520335 2 6 0 0.572695 -0.297126 0.520336 3 6 0 1.934614 -0.338538 -0.115848 4 6 0 2.872649 0.600514 0.012075 5 6 0 -2.872645 0.600517 -0.012084 6 6 0 -1.934615 -0.338537 0.115856 7 1 0 -0.483058 0.589172 -1.160458 8 1 0 0.483050 0.589215 1.160427 9 1 0 2.142075 -1.212240 -0.737272 10 1 0 3.838810 0.516873 -0.478461 11 1 0 -3.838803 0.516894 0.478461 12 1 0 -2.142075 -1.212222 0.737304 13 1 0 0.447372 -1.172461 1.176501 14 1 0 -0.447375 -1.172504 -1.176468 15 1 0 -2.711122 1.489578 -0.618861 16 1 0 2.711127 1.489593 0.618827 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7563519 1.3844259 1.3463850 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6891033196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. SCF Done: E(RB3LYP) = -234.611789754 A.U. after 8 cycles Convg = 0.7035D-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 0.000167426 -0.000042575 -0.000260016 2 6 -0.000167638 -0.000042727 0.000260471 3 6 0.000212560 -0.000011850 -0.000109290 4 6 -0.000031639 -0.000002073 0.000063219 5 6 0.000031595 -0.000002143 -0.000063276 6 6 -0.000212296 -0.000011867 0.000108836 7 1 -0.000016463 -0.000007066 0.000070819 8 1 0.000016578 -0.000007069 -0.000070846 9 1 -0.000080812 0.000000725 -0.000003156 10 1 0.000036104 0.000023156 -0.000023139 11 1 -0.000036117 0.000023132 0.000023139 12 1 0.000080740 0.000000745 0.000003267 13 1 0.000035196 0.000020394 -0.000048319 14 1 -0.000035212 0.000020274 0.000048235 15 1 -0.000023441 0.000019494 0.000021132 16 1 0.000023419 0.000019452 -0.000021077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260471 RMS 0.000086455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000172193 RMS 0.000041952 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= -3.13D-06 DEPred=-2.08D-06 R= 1.51D+00 SS= 1.41D+00 RLast= 3.31D-02 DXNew= 5.6576D-01 9.9374D-02 Trust test= 1.51D+00 RLast= 3.31D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00224 0.00257 0.00649 0.01704 0.01737 Eigenvalues --- 0.03137 0.03198 0.03198 0.03266 0.04023 Eigenvalues --- 0.04079 0.05267 0.05390 0.09195 0.09343 Eigenvalues --- 0.12846 0.12856 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16015 0.16120 0.21726 0.21942 Eigenvalues --- 0.22000 0.22047 0.27584 0.31465 0.31887 Eigenvalues --- 0.34897 0.35175 0.35561 0.35607 0.36355 Eigenvalues --- 0.36416 0.36656 0.36713 0.36806 0.37782 Eigenvalues --- 0.62910 0.68558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.72126280D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49897 -0.44018 -0.16350 0.10471 Iteration 1 RMS(Cart)= 0.00380287 RMS(Int)= 0.00000732 Iteration 2 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92445 0.00008 0.00005 0.00009 0.00014 2.92459 R2 2.84168 0.00017 0.00058 0.00009 0.00067 2.84235 R3 2.07298 -0.00005 -0.00015 0.00000 -0.00015 2.07283 R4 2.08082 -0.00005 -0.00017 0.00001 -0.00015 2.08067 R5 2.84168 0.00017 0.00058 0.00009 0.00067 2.84235 R6 2.07298 -0.00005 -0.00015 0.00000 -0.00015 2.07283 R7 2.08082 -0.00005 -0.00017 0.00001 -0.00015 2.08067 R8 2.51986 0.00005 0.00028 -0.00026 0.00002 2.51988 R9 2.06367 -0.00002 -0.00010 0.00004 -0.00006 2.06360 R10 2.05371 0.00004 0.00002 0.00009 0.00011 2.05383 R11 2.05685 0.00000 -0.00003 0.00002 -0.00001 2.05684 R12 2.51986 0.00005 0.00028 -0.00026 0.00002 2.51988 R13 2.05371 0.00004 0.00002 0.00009 0.00011 2.05383 R14 2.05685 0.00000 -0.00003 0.00002 -0.00001 2.05684 R15 2.06367 -0.00002 -0.00010 0.00004 -0.00006 2.06360 A1 1.96690 -0.00001 -0.00005 -0.00012 -0.00017 1.96673 A2 1.90913 0.00000 0.00009 -0.00001 0.00009 1.90921 A3 1.89281 0.00001 0.00011 0.00008 0.00018 1.89299 A4 1.92104 -0.00001 -0.00026 0.00001 -0.00024 1.92080 A5 1.91059 -0.00001 -0.00016 -0.00016 -0.00032 1.91027 A6 1.86011 0.00002 0.00029 0.00022 0.00051 1.86062 A7 1.96690 -0.00001 -0.00006 -0.00012 -0.00017 1.96673 A8 1.90913 0.00000 0.00009 -0.00001 0.00009 1.90921 A9 1.89281 0.00001 0.00011 0.00008 0.00018 1.89299 A10 1.92104 -0.00001 -0.00026 0.00001 -0.00024 1.92080 A11 1.91059 -0.00001 -0.00016 -0.00016 -0.00032 1.91027 A12 1.86011 0.00002 0.00029 0.00022 0.00051 1.86062 A13 2.18601 0.00001 0.00010 -0.00003 0.00007 2.18608 A14 2.02065 -0.00008 -0.00053 -0.00008 -0.00061 2.02003 A15 2.07644 0.00007 0.00044 0.00011 0.00055 2.07699 A16 2.12691 0.00001 -0.00009 0.00012 0.00003 2.12694 A17 2.12272 0.00002 0.00034 -0.00010 0.00024 2.12296 A18 2.03354 -0.00004 -0.00026 -0.00001 -0.00027 2.03328 A19 2.12691 0.00001 -0.00009 0.00012 0.00003 2.12694 A20 2.12272 0.00002 0.00034 -0.00010 0.00024 2.12296 A21 2.03355 -0.00004 -0.00026 -0.00001 -0.00027 2.03328 A22 2.18601 0.00001 0.00010 -0.00003 0.00007 2.18608 A23 2.02065 -0.00008 -0.00053 -0.00008 -0.00061 2.02003 A24 2.07645 0.00007 0.00044 0.00011 0.00055 2.07699 D1 3.08190 0.00001 0.00000 0.00123 0.00123 3.08313 D2 -1.05836 -0.00001 -0.00029 0.00116 0.00086 -1.05750 D3 0.96382 0.00002 0.00016 0.00146 0.00162 0.96544 D4 -1.05836 -0.00001 -0.00029 0.00116 0.00087 -1.05750 D5 1.08456 -0.00003 -0.00058 0.00108 0.00050 1.08506 D6 3.10674 0.00000 -0.00013 0.00138 0.00126 3.10800 D7 0.96382 0.00002 0.00016 0.00146 0.00162 0.96544 D8 3.10675 0.00000 -0.00013 0.00138 0.00126 3.10800 D9 -1.15425 0.00003 0.00033 0.00169 0.00201 -1.15224 D10 2.07274 0.00001 0.00448 0.00043 0.00492 2.07766 D11 -1.05492 0.00001 0.00380 0.00105 0.00485 -1.05006 D12 -0.06350 0.00002 0.00458 0.00052 0.00510 -0.05840 D13 3.09203 0.00003 0.00389 0.00114 0.00504 3.09706 D14 -2.10251 0.00000 0.00447 0.00034 0.00481 -2.09770 D15 1.05302 0.00001 0.00378 0.00096 0.00474 1.05776 D16 2.07276 0.00001 0.00448 0.00043 0.00491 2.07767 D17 -1.05490 0.00001 0.00380 0.00105 0.00485 -1.05006 D18 -0.06349 0.00002 0.00458 0.00052 0.00510 -0.05839 D19 3.09204 0.00003 0.00389 0.00114 0.00503 3.09707 D20 -2.10249 0.00000 0.00447 0.00034 0.00481 -2.09769 D21 1.05303 0.00001 0.00378 0.00096 0.00474 1.05777 D22 -3.13508 0.00001 -0.00064 0.00063 -0.00001 -3.13509 D23 0.01216 -0.00001 -0.00079 0.00005 -0.00073 0.01142 D24 -0.00783 0.00001 0.00006 -0.00001 0.00005 -0.00778 D25 3.13941 -0.00001 -0.00009 -0.00058 -0.00067 3.13873 D26 -3.13507 0.00001 -0.00064 0.00063 -0.00001 -3.13508 D27 -0.00783 0.00001 0.00005 0.00000 0.00005 -0.00778 D28 0.01216 -0.00001 -0.00079 0.00005 -0.00074 0.01142 D29 3.13941 -0.00001 -0.00009 -0.00058 -0.00068 3.13873 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.011547 0.001800 NO RMS Displacement 0.003803 0.001200 NO Predicted change in Energy=-6.306232D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571684 -0.295011 -0.521540 2 6 0 0.571679 -0.295096 0.521471 3 6 0 1.935097 -0.335599 -0.112395 4 6 0 2.874497 0.601198 0.022020 5 6 0 -2.874501 0.601193 -0.021924 6 6 0 -1.935100 -0.335627 0.112321 7 1 0 -0.480697 0.591150 -1.161556 8 1 0 0.480687 0.590955 1.161637 9 1 0 2.141733 -1.206763 -0.737587 10 1 0 3.841525 0.518364 -0.467074 11 1 0 -3.841528 0.518272 0.467158 12 1 0 -2.141735 -1.206903 0.737359 13 1 0 0.445812 -1.170954 1.176698 14 1 0 -0.445812 -1.170757 -1.176915 15 1 0 -2.713322 1.488027 -0.632032 16 1 0 2.713315 1.487923 0.632285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547628 0.000000 3 C 2.540275 1.504106 0.000000 4 C 3.602056 2.521064 1.333465 0.000000 5 C 2.521064 3.602051 4.900816 5.749166 0.000000 6 C 1.504106 2.540274 3.876715 4.900818 1.333465 7 H 1.096895 2.173823 2.792070 3.557847 2.651256 8 H 2.173823 1.096895 2.144054 2.651256 3.557838 9 H 2.870645 2.209397 1.092012 2.093482 5.379915 10 H 4.487868 3.511529 2.118849 1.086839 6.731272 11 H 3.511529 4.487863 5.868081 6.731271 1.086839 12 H 2.209396 2.870647 4.254622 5.379918 2.093482 13 H 2.164852 1.101041 2.139521 3.220608 3.949896 14 H 1.101041 2.164852 2.738507 3.949901 3.220612 15 H 2.788915 3.911692 5.020302 5.695434 1.088432 16 H 3.911699 2.788915 2.117878 1.088432 5.695434 6 7 8 9 10 6 C 0.000000 7 H 2.144054 0.000000 8 H 2.792069 2.514256 0.000000 9 H 4.254620 3.207706 3.098050 0.000000 10 H 5.868083 4.378265 3.735399 2.436911 0.000000 11 H 2.118849 3.735399 4.378256 6.342442 7.739644 12 H 1.092012 3.098050 3.207709 4.530294 6.342445 13 H 2.738505 3.070970 1.762318 2.557717 4.133601 14 H 2.139521 1.762319 3.070970 2.624823 4.662431 15 H 2.117878 2.463615 3.771430 5.553791 6.628233 16 H 5.020306 3.771443 2.463614 3.076457 1.849728 11 12 13 14 15 11 H 0.000000 12 H 2.436911 0.000000 13 H 4.662426 2.624825 0.000000 14 H 4.133604 2.557714 2.516840 0.000000 15 H 1.849728 3.076457 4.507972 3.536612 0.000000 16 H 6.628232 5.553795 3.536607 4.507979 5.571974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573249 -0.296922 -0.519782 2 6 0 0.573248 -0.296910 0.519783 3 6 0 1.934751 -0.337475 -0.118180 4 6 0 2.874553 0.599332 0.013317 5 6 0 -2.874551 0.599334 -0.013323 6 6 0 -1.934752 -0.337475 0.118184 7 1 0 -0.484187 0.589177 -1.160153 8 1 0 0.484184 0.589203 1.160136 9 1 0 2.139504 -1.208700 -0.743908 10 1 0 3.840105 0.516450 -0.478678 11 1 0 -3.840102 0.516462 0.478676 12 1 0 -2.139505 -1.208690 0.743924 13 1 0 0.449352 -1.172705 1.175469 14 1 0 -0.449353 -1.172731 -1.175449 15 1 0 -2.715207 1.486109 -0.623998 16 1 0 2.715211 1.486116 0.623980 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7774188 1.3830397 1.3455011 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6610369276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. SCF Done: E(RB3LYP) = -234.611790553 A.U. after 8 cycles Convg = 0.2837D-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 0.000005648 -0.000007428 -0.000028274 2 6 -0.000005692 -0.000007455 0.000028337 3 6 0.000011780 0.000021751 -0.000017467 4 6 -0.000010282 -0.000012682 -0.000019331 5 6 0.000010245 -0.000012671 0.000019310 6 6 -0.000011700 0.000021738 0.000017434 7 1 -0.000002023 0.000000466 0.000008249 8 1 0.000002042 0.000000461 -0.000008238 9 1 -0.000006913 -0.000008647 -0.000001204 10 1 0.000004490 0.000004928 -0.000003541 11 1 -0.000004495 0.000004909 0.000003526 12 1 0.000006893 -0.000008633 0.000001232 13 1 -0.000001485 -0.000000449 -0.000004092 14 1 0.000001488 -0.000000472 0.000004055 15 1 -0.000003747 0.000002091 0.000000010 16 1 0.000003751 0.000002095 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028337 RMS 0.000010672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012660 RMS 0.000005013 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= -7.99D-07 DEPred=-6.31D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.76D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00233 0.00251 0.00649 0.01705 0.01741 Eigenvalues --- 0.03135 0.03198 0.03198 0.03292 0.04025 Eigenvalues --- 0.04050 0.04836 0.05390 0.09227 0.09342 Eigenvalues --- 0.12803 0.12845 0.14709 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16092 0.21601 0.21943 Eigenvalues --- 0.22000 0.22059 0.27267 0.30078 0.31465 Eigenvalues --- 0.34918 0.35175 0.35560 0.35561 0.36355 Eigenvalues --- 0.36426 0.36656 0.36719 0.36806 0.37863 Eigenvalues --- 0.62910 0.68230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.02963749D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95631 0.10396 -0.08124 0.01884 0.00212 Iteration 1 RMS(Cart)= 0.00007047 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92459 0.00000 0.00003 -0.00001 0.00002 2.92462 R2 2.84235 0.00001 0.00005 0.00000 0.00005 2.84240 R3 2.07283 0.00000 -0.00001 -0.00001 -0.00002 2.07281 R4 2.08067 0.00000 -0.00002 0.00001 -0.00001 2.08065 R5 2.84235 0.00001 0.00005 0.00000 0.00005 2.84240 R6 2.07283 0.00000 -0.00001 -0.00001 -0.00002 2.07281 R7 2.08067 0.00000 -0.00002 0.00001 -0.00001 2.08065 R8 2.51988 -0.00001 0.00002 -0.00003 -0.00001 2.51987 R9 2.06360 0.00000 0.00000 0.00000 0.00001 2.06361 R10 2.05383 0.00000 0.00001 0.00000 0.00001 2.05384 R11 2.05684 0.00000 0.00001 0.00000 0.00001 2.05685 R12 2.51988 -0.00001 0.00002 -0.00003 -0.00001 2.51987 R13 2.05383 0.00000 0.00001 0.00000 0.00001 2.05384 R14 2.05684 0.00000 0.00001 0.00000 0.00001 2.05685 R15 2.06360 0.00000 0.00000 0.00000 0.00001 2.06361 A1 1.96673 -0.00001 -0.00007 -0.00001 -0.00008 1.96664 A2 1.90921 0.00000 -0.00001 -0.00003 -0.00004 1.90918 A3 1.89299 0.00000 0.00001 -0.00001 0.00000 1.89299 A4 1.92080 0.00000 0.00002 -0.00002 0.00000 1.92079 A5 1.91027 0.00001 -0.00001 0.00007 0.00006 1.91033 A6 1.86062 0.00000 0.00007 0.00001 0.00008 1.86070 A7 1.96673 -0.00001 -0.00007 -0.00001 -0.00009 1.96664 A8 1.90921 0.00000 -0.00001 -0.00003 -0.00004 1.90918 A9 1.89299 0.00000 0.00001 -0.00001 0.00000 1.89299 A10 1.92080 0.00000 0.00002 -0.00002 0.00000 1.92079 A11 1.91027 0.00001 -0.00001 0.00007 0.00006 1.91033 A12 1.86062 0.00000 0.00007 0.00001 0.00008 1.86070 A13 2.18608 0.00000 -0.00002 0.00003 0.00001 2.18608 A14 2.02003 -0.00001 -0.00003 -0.00004 -0.00007 2.01996 A15 2.07699 0.00001 0.00006 0.00001 0.00007 2.07706 A16 2.12694 0.00001 0.00000 0.00007 0.00007 2.12701 A17 2.12296 0.00000 0.00003 -0.00004 -0.00002 2.12294 A18 2.03328 -0.00001 -0.00002 -0.00002 -0.00005 2.03323 A19 2.12694 0.00001 0.00000 0.00007 0.00007 2.12701 A20 2.12296 0.00000 0.00003 -0.00004 -0.00002 2.12294 A21 2.03328 -0.00001 -0.00002 -0.00002 -0.00005 2.03323 A22 2.18608 0.00000 -0.00002 0.00003 0.00001 2.18608 A23 2.02003 -0.00001 -0.00003 -0.00004 -0.00007 2.01996 A24 2.07699 0.00001 0.00006 0.00001 0.00007 2.07706 D1 3.08313 0.00000 -0.00019 0.00021 0.00002 3.08315 D2 -1.05750 0.00000 -0.00022 0.00015 -0.00006 -1.05756 D3 0.96544 0.00000 -0.00014 0.00014 0.00001 0.96545 D4 -1.05750 0.00000 -0.00022 0.00016 -0.00006 -1.05756 D5 1.08506 0.00000 -0.00025 0.00010 -0.00015 1.08491 D6 3.10800 0.00000 -0.00016 0.00009 -0.00008 3.10792 D7 0.96544 0.00000 -0.00014 0.00014 0.00001 0.96545 D8 3.10800 0.00000 -0.00017 0.00009 -0.00008 3.10792 D9 -1.15224 0.00000 -0.00008 0.00008 -0.00001 -1.15225 D10 2.07766 0.00000 -0.00007 0.00004 -0.00003 2.07763 D11 -1.05006 0.00000 -0.00013 -0.00004 -0.00017 -1.05024 D12 -0.05840 0.00001 -0.00003 0.00011 0.00008 -0.05832 D13 3.09706 0.00000 -0.00009 0.00002 -0.00007 3.09700 D14 -2.09770 0.00000 -0.00012 0.00007 -0.00004 -2.09774 D15 1.05776 -0.00001 -0.00018 -0.00001 -0.00019 1.05757 D16 2.07767 0.00000 -0.00007 0.00004 -0.00003 2.07764 D17 -1.05006 0.00000 -0.00013 -0.00004 -0.00018 -1.05023 D18 -0.05839 0.00001 -0.00003 0.00010 0.00008 -0.05831 D19 3.09707 0.00000 -0.00009 0.00002 -0.00007 3.09700 D20 -2.09769 0.00000 -0.00012 0.00007 -0.00005 -2.09774 D21 1.05777 -0.00001 -0.00018 -0.00001 -0.00019 1.05758 D22 -3.13509 0.00000 -0.00005 -0.00009 -0.00014 -3.13523 D23 0.01142 0.00000 0.00002 0.00003 0.00005 0.01147 D24 -0.00778 0.00000 0.00001 -0.00001 0.00001 -0.00777 D25 3.13873 0.00001 0.00008 0.00011 0.00019 3.13893 D26 -3.13508 0.00000 -0.00005 -0.00009 -0.00014 -3.13523 D27 -0.00778 0.00000 0.00001 -0.00001 0.00001 -0.00777 D28 0.01142 0.00000 0.00002 0.00003 0.00005 0.01147 D29 3.13873 0.00001 0.00008 0.00011 0.00019 3.13893 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000204 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-8.968253D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5476 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5041 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,14) 1.101 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5041 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0969 -DE/DX = 0.0 ! ! R7 R(2,13) 1.101 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3335 -DE/DX = 0.0 ! ! R9 R(3,9) 1.092 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0884 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3335 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0868 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0884 -DE/DX = 0.0 ! ! R15 R(6,12) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6851 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.3899 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.4604 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.0535 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4505 -DE/DX = 0.0 ! ! A6 A(7,1,14) 106.6057 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6852 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.3898 -DE/DX = 0.0 ! ! A9 A(1,2,13) 108.4604 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.0535 -DE/DX = 0.0 ! ! A11 A(3,2,13) 109.4505 -DE/DX = 0.0 ! ! A12 A(8,2,13) 106.6057 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.253 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.7394 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.0029 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.8647 -DE/DX = 0.0 ! ! A17 A(3,4,16) 121.6366 -DE/DX = 0.0 ! ! A18 A(10,4,16) 116.4981 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.8647 -DE/DX = 0.0 ! ! A20 A(6,5,15) 121.6366 -DE/DX = 0.0 ! ! A21 A(11,5,15) 116.4981 -DE/DX = 0.0 ! ! A22 A(1,6,5) 125.253 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.7394 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.0029 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 176.6504 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -60.5901 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 55.3159 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -60.5901 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 62.1694 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 178.0754 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 55.3159 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 178.0755 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) -66.0186 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 119.041 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -60.1643 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -3.3461 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 177.4486 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) -120.1893 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) 60.6054 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 119.0416 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -60.1638 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -3.3456 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 177.4491 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) -120.1887 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) 60.6059 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.6272 -DE/DX = 0.0 ! ! D23 D(2,3,4,16) 0.6545 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.4456 -DE/DX = 0.0 ! ! D25 D(9,3,4,16) 179.8361 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.6271 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.4456 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) 0.6546 -DE/DX = 0.0 ! ! D29 D(15,5,6,12) 179.8361 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571684 -0.295011 -0.521540 2 6 0 0.571679 -0.295096 0.521471 3 6 0 1.935097 -0.335599 -0.112395 4 6 0 2.874497 0.601198 0.022020 5 6 0 -2.874501 0.601193 -0.021924 6 6 0 -1.935100 -0.335627 0.112321 7 1 0 -0.480697 0.591150 -1.161556 8 1 0 0.480687 0.590955 1.161637 9 1 0 2.141733 -1.206763 -0.737587 10 1 0 3.841525 0.518364 -0.467074 11 1 0 -3.841528 0.518272 0.467158 12 1 0 -2.141735 -1.206903 0.737359 13 1 0 0.445812 -1.170954 1.176698 14 1 0 -0.445812 -1.170757 -1.176915 15 1 0 -2.713322 1.488027 -0.632032 16 1 0 2.713315 1.487923 0.632285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547628 0.000000 3 C 2.540275 1.504106 0.000000 4 C 3.602056 2.521064 1.333465 0.000000 5 C 2.521064 3.602051 4.900816 5.749166 0.000000 6 C 1.504106 2.540274 3.876715 4.900818 1.333465 7 H 1.096895 2.173823 2.792070 3.557847 2.651256 8 H 2.173823 1.096895 2.144054 2.651256 3.557838 9 H 2.870645 2.209397 1.092012 2.093482 5.379915 10 H 4.487868 3.511529 2.118849 1.086839 6.731272 11 H 3.511529 4.487863 5.868081 6.731271 1.086839 12 H 2.209396 2.870647 4.254622 5.379918 2.093482 13 H 2.164852 1.101041 2.139521 3.220608 3.949896 14 H 1.101041 2.164852 2.738507 3.949901 3.220612 15 H 2.788915 3.911692 5.020302 5.695434 1.088432 16 H 3.911699 2.788915 2.117878 1.088432 5.695434 6 7 8 9 10 6 C 0.000000 7 H 2.144054 0.000000 8 H 2.792069 2.514256 0.000000 9 H 4.254620 3.207706 3.098050 0.000000 10 H 5.868083 4.378265 3.735399 2.436911 0.000000 11 H 2.118849 3.735399 4.378256 6.342442 7.739644 12 H 1.092012 3.098050 3.207709 4.530294 6.342445 13 H 2.738505 3.070970 1.762318 2.557717 4.133601 14 H 2.139521 1.762319 3.070970 2.624823 4.662431 15 H 2.117878 2.463615 3.771430 5.553791 6.628233 16 H 5.020306 3.771443 2.463614 3.076457 1.849728 11 12 13 14 15 11 H 0.000000 12 H 2.436911 0.000000 13 H 4.662426 2.624825 0.000000 14 H 4.133604 2.557714 2.516840 0.000000 15 H 1.849728 3.076457 4.507972 3.536612 0.000000 16 H 6.628232 5.553795 3.536607 4.507979 5.571974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573249 -0.296922 -0.519782 2 6 0 0.573248 -0.296910 0.519783 3 6 0 1.934751 -0.337475 -0.118180 4 6 0 2.874553 0.599332 0.013317 5 6 0 -2.874551 0.599334 -0.013323 6 6 0 -1.934752 -0.337475 0.118184 7 1 0 -0.484187 0.589177 -1.160153 8 1 0 0.484184 0.589203 1.160136 9 1 0 2.139504 -1.208700 -0.743908 10 1 0 3.840105 0.516450 -0.478678 11 1 0 -3.840102 0.516462 0.478676 12 1 0 -2.139505 -1.208690 0.743924 13 1 0 0.449352 -1.172705 1.175469 14 1 0 -0.449353 -1.172731 -1.175449 15 1 0 -2.715207 1.486109 -0.623998 16 1 0 2.715211 1.486116 0.623980 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7774188 1.3830397 1.3455011 ********************************************************************** 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 -- -10.18741 -10.18724 -10.18690 -10.18688 -10.17588 Alpha occ. eigenvalues -- -10.17588 -0.80861 -0.76778 -0.70919 -0.63018 Alpha occ. eigenvalues -- -0.55405 -0.54937 -0.47639 -0.45426 -0.42847 Alpha occ. eigenvalues -- -0.42757 -0.38945 -0.36543 -0.35968 -0.33975 Alpha occ. eigenvalues -- -0.32882 -0.25969 -0.24549 Alpha virt. eigenvalues -- 0.01932 0.02841 0.10685 0.12479 0.12890 Alpha virt. eigenvalues -- 0.12991 0.15200 0.17362 0.18027 0.18171 Alpha virt. eigenvalues -- 0.19958 0.20476 0.24532 0.29823 0.30922 Alpha virt. eigenvalues -- 0.37476 0.37848 0.50007 0.50148 0.52787 Alpha virt. eigenvalues -- 0.53738 0.54770 0.58096 0.60554 0.61208 Alpha virt. eigenvalues -- 0.65033 0.67136 0.67546 0.68902 0.70425 Alpha virt. eigenvalues -- 0.71493 0.74648 0.82794 0.84882 0.85621 Alpha virt. eigenvalues -- 0.86667 0.88858 0.90225 0.90972 0.93425 Alpha virt. eigenvalues -- 0.94676 0.94780 0.96687 0.98188 1.12229 Alpha virt. eigenvalues -- 1.13597 1.21562 1.24005 1.27487 1.35304 Alpha virt. eigenvalues -- 1.44351 1.48254 1.52688 1.52800 1.62140 Alpha virt. eigenvalues -- 1.68756 1.70511 1.80173 1.85693 1.86611 Alpha virt. eigenvalues -- 1.92464 1.92960 1.98324 1.99668 2.05630 Alpha virt. eigenvalues -- 2.05661 2.14775 2.18878 2.24135 2.25401 Alpha virt. eigenvalues -- 2.34339 2.35165 2.43047 2.44991 2.52974 Alpha virt. eigenvalues -- 2.60311 2.61701 2.74829 2.81625 2.86272 Alpha virt. eigenvalues -- 2.93098 4.10224 4.13141 4.18581 4.32580 Alpha virt. eigenvalues -- 4.39051 4.51434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057192 0.350948 -0.040650 -0.001345 -0.032845 0.385975 2 C 0.350948 5.057192 0.385975 -0.032845 -0.001345 -0.040650 3 C -0.040650 0.385975 4.772230 0.687134 -0.000014 0.004141 4 C -0.001345 -0.032845 0.687134 5.004060 0.000002 -0.000014 5 C -0.032845 -0.001345 -0.000014 0.000002 5.004060 0.687134 6 C 0.385975 -0.040650 0.004141 -0.000014 0.687134 4.772230 7 H 0.366392 -0.036637 0.000810 0.001448 -0.006361 -0.037138 8 H -0.036637 0.366392 -0.037138 -0.006361 0.001448 0.000810 9 H -0.002068 -0.057083 0.366144 -0.047007 -0.000001 -0.000021 10 H -0.000103 0.004940 -0.024982 0.365699 0.000000 0.000002 11 H 0.004940 -0.000103 0.000002 0.000000 0.365699 -0.024982 12 H -0.057083 -0.002068 -0.000021 -0.000001 -0.047007 0.366144 13 H -0.046303 0.365628 -0.033919 0.000667 0.000131 -0.002573 14 H 0.365628 -0.046303 -0.002573 0.000131 0.000667 -0.033919 15 H -0.012183 0.000173 -0.000008 -0.000001 0.368818 -0.035138 16 H 0.000173 -0.012183 -0.035138 0.368818 -0.000001 -0.000008 7 8 9 10 11 12 1 C 0.366392 -0.036637 -0.002068 -0.000103 0.004940 -0.057083 2 C -0.036637 0.366392 -0.057083 0.004940 -0.000103 -0.002068 3 C 0.000810 -0.037138 0.366144 -0.024982 0.000002 -0.000021 4 C 0.001448 -0.006361 -0.047007 0.365699 0.000000 -0.000001 5 C -0.006361 0.001448 -0.000001 0.000000 0.365699 -0.047007 6 C -0.037138 0.000810 -0.000021 0.000002 -0.024982 0.366144 7 H 0.587702 -0.004905 -0.000162 -0.000044 0.000060 0.005277 8 H -0.004905 0.587702 0.005277 0.000060 -0.000044 -0.000162 9 H -0.000162 0.005277 0.611352 -0.008282 0.000000 0.000004 10 H -0.000044 0.000060 -0.008282 0.568619 0.000000 0.000000 11 H 0.000060 -0.000044 0.000000 0.000000 0.568619 -0.008282 12 H 0.005277 -0.000162 0.000004 0.000000 -0.008282 0.611352 13 H 0.005782 -0.035371 -0.001810 -0.000214 0.000006 0.004481 14 H -0.035371 0.005782 0.004481 0.000006 -0.000214 -0.001810 15 H 0.006860 0.000069 0.000000 0.000000 -0.043720 0.006128 16 H 0.000069 0.006860 0.006128 -0.043720 0.000000 0.000000 13 14 15 16 1 C -0.046303 0.365628 -0.012183 0.000173 2 C 0.365628 -0.046303 0.000173 -0.012183 3 C -0.033919 -0.002573 -0.000008 -0.035138 4 C 0.000667 0.000131 -0.000001 0.368818 5 C 0.000131 0.000667 0.368818 -0.000001 6 C -0.002573 -0.033919 -0.035138 -0.000008 7 H 0.005782 -0.035371 0.006860 0.000069 8 H -0.035371 0.005782 0.000069 0.006860 9 H -0.001810 0.004481 0.000000 0.006128 10 H -0.000214 0.000006 0.000000 -0.043720 11 H 0.000006 -0.000214 -0.043720 0.000000 12 H 0.004481 -0.001810 0.006128 0.000000 13 H 0.605677 -0.004233 0.000020 0.000165 14 H -0.004233 0.605677 0.000165 0.000020 15 H 0.000020 0.000165 0.573558 0.000000 16 H 0.000165 0.000020 0.000000 0.573558 Mulliken atomic charges: 1 1 C -0.302031 2 C -0.302031 3 C -0.041992 4 C -0.340386 5 C -0.340385 6 C -0.041992 7 H 0.146218 8 H 0.146218 9 H 0.123048 10 H 0.138020 11 H 0.138020 12 H 0.123048 13 H 0.141867 14 H 0.141867 15 H 0.135256 16 H 0.135256 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013946 2 C -0.013946 3 C 0.081056 4 C -0.067110 5 C -0.067110 6 C 0.081055 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 912.0293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2611 Z= 0.0000 Tot= 0.2611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5449 YY= -36.7722 ZZ= -39.2240 XY= 0.0000 XZ= -1.4173 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3645 YY= 1.4082 ZZ= -1.0436 XY= 0.0000 XZ= -1.4173 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.5159 ZZZ= 0.0000 XYY= 0.0000 XXY= 3.6586 XXZ= 0.0000 XZZ= -0.0001 YZZ= -0.6706 YYZ= 0.0000 XYZ= 4.5915 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1004.5633 YYYY= -121.3008 ZZZZ= -95.4284 XXXY= -0.0003 XXXZ= -34.4486 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -0.4757 ZZZY= -0.0001 XXYY= -190.6063 XXZZ= -197.5871 YYZZ= -33.9827 XXYZ= 0.0000 YYXZ= 2.5375 ZZXY= 0.0000 N-N= 2.116610369276D+02 E-N=-9.652931815902D+02 KE= 2.322229571656D+02 1|1|UNPC-CHWS-LAP70|FOpt|RB3LYP|6-31G(d)|C6H10|AHL10|26-Nov-2012|0||# opt b3lyp/6-31g(d) geom=connectivity||anti1_ahl10_6-31G||0,1|C,-0.5716 837775,-0.295010574,-0.5215400455|C,0.5716791556,-0.2950961601,0.52147 14916|C,1.9350965387,-0.3355986032,-0.1123950156|C,2.8744965453,0.6011 982659,0.0220195003|C,-2.8745010605,0.6011930644,-0.0219241064|C,-1.93 51002891,-0.3356272438,0.1123212772|H,-0.480696583,0.5911495103,-1.161 5556817|H,0.4806869656,0.5909547933,1.1616374936|H,2.1417332208,-1.206 7627776,-0.7375866807|H,3.8415250747,0.5183644492,-0.4670744084|H,-3.8 415281191,0.518272079,0.467157946|H,-2.141734647,-1.2069027288,0.73735 85399|H,0.4458117501,-1.1709541841,1.1766977617|H,-0.4458123285,-1.170 7568592,-1.1769146709|H,-2.7133220179,1.4880268142,-0.6320324828|H,2.7 133153618,1.4879234445,0.6322850716||Version=EM64W-G09RevC.01|State=1- A|HF=-234.6117906|RMSD=2.837e-009|RMSF=1.067e-005|Dipole=0.,-0.1027384 ,-0.0000086|Quadrupole=-0.2646948,1.0469282,-0.7822334,0.0000874,-1.05 21842,0.0001619|PG=C01 [X(C6H10)]||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 3 minutes 51.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 15:53:20 2012.