Entering Link 1 = C:\G09W\l1.exe PID= 3932. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ahl10\Desktop\3rd year mod3\Cope rearrangement\gauche\reac t_gauche_ahl10_OPT.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.6596 -0.91634 -0.48216 C -0.70276 -0.9581 0.2626 C -1.35256 0.40213 0.31721 C -1.65459 1.04078 1.42787 C 2.27597 0.96971 -0.13289 C 1.69712 -0.13556 0.28712 H 1.01004 -1.93626 -0.61596 H -1.36272 -1.6596 -0.23561 H -1.58386 0.84402 -0.63517 H -2.12529 2.00548 1.41513 H 3.00759 1.48607 0.45906 H 1.95569 -0.53963 1.25167 H -0.53589 -1.32582 1.272 H 0.5153 -0.48266 -1.46469 H 2.04347 1.40235 -1.08852 H -1.44285 0.6277 2.39727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 estimate D2E/DX2 ! ! R2 R(1,6) 1.5093 estimate D2E/DX2 ! ! R3 R(1,7) 1.0867 estimate D2E/DX2 ! ! R4 R(1,14) 1.0836 estimate D2E/DX2 ! ! R5 R(2,3) 1.5085 estimate D2E/DX2 ! ! R6 R(2,8) 1.0844 estimate D2E/DX2 ! ! R7 R(2,13) 1.0872 estimate D2E/DX2 ! ! R8 R(3,4) 1.3163 estimate D2E/DX2 ! ! R9 R(3,9) 1.0751 estimate D2E/DX2 ! ! R10 R(4,10) 1.0735 estimate D2E/DX2 ! ! R11 R(4,16) 1.0748 estimate D2E/DX2 ! ! R12 R(5,6) 1.3165 estimate D2E/DX2 ! ! R13 R(5,11) 1.0734 estimate D2E/DX2 ! ! R14 R(5,15) 1.0745 estimate D2E/DX2 ! ! R15 R(6,12) 1.0773 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.8682 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.4611 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.1911 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.0629 estimate D2E/DX2 ! ! A5 A(6,1,14) 110.2827 estimate D2E/DX2 ! ! A6 A(7,1,14) 107.8735 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.7746 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.3248 estimate D2E/DX2 ! ! A9 A(1,2,13) 108.6422 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.7435 estimate D2E/DX2 ! ! A11 A(3,2,13) 109.7247 estimate D2E/DX2 ! ! A12 A(8,2,13) 107.5289 estimate D2E/DX2 ! ! A13 A(2,3,4) 124.534 estimate D2E/DX2 ! ! A14 A(2,3,9) 115.5467 estimate D2E/DX2 ! ! A15 A(4,3,9) 119.9128 estimate D2E/DX2 ! ! A16 A(3,4,10) 121.7766 estimate D2E/DX2 ! ! A17 A(3,4,16) 121.9615 estimate D2E/DX2 ! ! A18 A(10,4,16) 116.2618 estimate D2E/DX2 ! ! A19 A(6,5,11) 121.844 estimate D2E/DX2 ! ! A20 A(6,5,15) 121.7807 estimate D2E/DX2 ! ! A21 A(11,5,15) 116.3751 estimate D2E/DX2 ! ! A22 A(1,6,5) 125.0284 estimate D2E/DX2 ! ! A23 A(1,6,12) 115.2986 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.6721 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 67.7022 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -170.5915 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -53.517 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -171.9657 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -50.2594 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 66.815 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -54.6557 estimate D2E/DX2 ! ! D8 D(14,1,2,8) 67.0506 estimate D2E/DX2 ! ! D9 D(14,1,2,13) -175.875 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -117.2055 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 62.4519 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 122.8143 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -57.5283 estimate D2E/DX2 ! ! D14 D(14,1,6,5) 4.5267 estimate D2E/DX2 ! ! D15 D(14,1,6,12) -175.8159 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -120.0 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 60.9309 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 118.5353 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -60.5338 estimate D2E/DX2 ! ! D20 D(13,2,3,4) 0.5901 estimate D2E/DX2 ! ! D21 D(13,2,3,9) -178.479 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -179.4499 estimate D2E/DX2 ! ! D23 D(2,3,4,16) 0.6587 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.4189 estimate D2E/DX2 ! ! D25 D(9,3,4,16) 179.6897 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 179.8369 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 0.1933 estimate D2E/DX2 ! ! D28 D(15,5,6,1) -0.3407 estimate D2E/DX2 ! ! D29 D(15,5,6,12) -179.9842 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.659596 -0.916343 -0.482163 2 6 0 -0.702763 -0.958103 0.262596 3 6 0 -1.352562 0.402130 0.317210 4 6 0 -1.654587 1.040780 1.427871 5 6 0 2.275968 0.969711 -0.132885 6 6 0 1.697115 -0.135557 0.287121 7 1 0 1.010038 -1.936258 -0.615962 8 1 0 -1.362724 -1.659600 -0.235611 9 1 0 -1.583864 0.844018 -0.635170 10 1 0 -2.125290 2.005477 1.415128 11 1 0 3.007588 1.486072 0.459059 12 1 0 1.955690 -0.539631 1.251667 13 1 0 -0.535888 -1.325820 1.271998 14 1 0 0.515295 -0.482663 -1.464693 15 1 0 2.043468 1.402353 -1.088524 16 1 0 -1.442848 0.627696 2.397272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553201 0.000000 3 C 2.534985 1.508461 0.000000 4 C 3.582458 2.501873 1.316306 0.000000 5 C 2.508357 3.570114 3.700131 4.229690 0.000000 6 C 1.509261 2.537045 3.096860 3.730816 1.316470 7 H 1.086709 2.159245 3.452643 4.487787 3.206337 8 H 2.168640 1.084369 2.134582 3.185028 4.490424 9 H 2.855766 2.197718 1.075078 2.073610 3.894406 10 H 4.460083 3.483493 2.091233 1.073483 4.779146 11 H 3.488634 4.447392 4.495104 4.782547 1.073450 12 H 2.197257 2.867186 3.564359 3.944977 2.073084 13 H 2.161928 1.087177 2.136442 2.622323 3.892261 14 H 1.083635 2.166388 2.728905 3.923798 2.642550 15 H 2.767513 3.865109 3.809141 4.487604 1.074468 16 H 3.885290 2.760312 2.094204 1.074806 4.510905 6 7 8 9 10 6 C 0.000000 7 H 2.128417 0.000000 8 H 3.458117 2.418927 0.000000 9 H 3.546126 3.802450 2.544927 0.000000 10 H 4.524070 5.430735 4.091361 2.417820 0.000000 11 H 2.092028 4.105876 5.429314 4.763507 5.246931 12 H 1.077259 2.516518 3.805023 4.243004 4.812348 13 H 2.715329 2.515336 1.751557 3.073067 3.693809 14 H 2.141502 1.754437 2.534320 2.618141 4.632159 15 H 2.092254 3.526700 4.658880 3.697946 4.900059 16 H 3.859360 4.655114 3.488583 3.043417 1.824449 11 12 13 14 15 11 H 0.000000 12 H 2.416235 0.000000 13 H 4.596067 2.612751 0.000000 14 H 3.713255 3.075157 3.050471 0.000000 15 H 1.825253 3.042285 4.434870 2.455626 0.000000 16 H 4.929489 3.771621 2.430029 4.470122 4.990518 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 0.759998 1.087480 0.180999 2 6 0 -0.752822 1.084383 -0.170853 3 6 0 -1.471453 -0.082753 0.459081 4 6 0 -2.114340 -1.014152 -0.213121 5 6 0 2.094638 -1.036206 0.204357 6 6 0 1.487438 -0.071966 -0.454916 7 1 0 1.194339 2.017590 -0.175621 8 1 0 -1.200776 2.013784 0.162926 9 1 0 -1.448492 -0.116266 1.533391 10 1 0 -2.618804 -1.822136 0.281899 11 1 0 2.595585 -1.839732 -0.301304 12 1 0 1.484855 -0.082020 -1.532124 13 1 0 -0.858075 1.039890 -1.252008 14 1 0 0.875269 1.058041 1.258084 15 1 0 2.117932 -1.059854 1.278312 16 1 0 -2.162582 -1.010011 -1.286836 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5373395 2.2714289 1.8227449 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1897939069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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=4687320. SCF Done: E(RHF) = -231.691450241 A.U. after 12 cycles Convg = 0.2403D-08 -V/T = 2.0018 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16965 -11.16922 -11.16833 -11.16814 -11.15435 Alpha occ. eigenvalues -- -11.15426 -1.09848 -1.04747 -0.97626 -0.86485 Alpha occ. eigenvalues -- -0.75736 -0.75529 -0.64844 -0.63582 -0.60053 Alpha occ. eigenvalues -- -0.59446 -0.55691 -0.51997 -0.50058 -0.47221 Alpha occ. eigenvalues -- -0.46692 -0.36029 -0.35689 Alpha virt. eigenvalues -- 0.19173 0.19376 0.28437 0.29058 0.30611 Alpha virt. eigenvalues -- 0.32766 0.33148 0.35672 0.36491 0.37775 Alpha virt. eigenvalues -- 0.38455 0.38562 0.43589 0.50359 0.52717 Alpha virt. eigenvalues -- 0.59421 0.61944 0.85083 0.89752 0.93203 Alpha virt. eigenvalues -- 0.94361 0.95113 1.01852 1.02781 1.05315 Alpha virt. eigenvalues -- 1.08859 1.09159 1.11801 1.12236 1.14719 Alpha virt. eigenvalues -- 1.19774 1.22781 1.28203 1.30677 1.34593 Alpha virt. eigenvalues -- 1.34993 1.37064 1.40123 1.40390 1.44187 Alpha virt. eigenvalues -- 1.46362 1.48391 1.62637 1.62996 1.66775 Alpha virt. eigenvalues -- 1.71496 1.77990 1.97605 2.17894 2.27825 Alpha virt. eigenvalues -- 2.48379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458967 0.245519 -0.091337 0.001048 -0.078613 0.270795 2 C 0.245519 5.459288 0.269316 -0.079621 0.000739 -0.091053 3 C -0.091337 0.269316 5.268563 0.548582 0.000901 0.001232 4 C 0.001048 -0.079621 0.548582 5.185791 -0.000011 0.000687 5 C -0.078613 0.000739 0.000901 -0.000011 5.185988 0.547603 6 C 0.270795 -0.091053 0.001232 0.000687 0.547603 5.267125 7 H 0.387594 -0.044732 0.003900 -0.000050 0.001034 -0.048790 8 H -0.043208 0.387874 -0.047767 0.000759 -0.000045 0.003763 9 H -0.000397 -0.040819 0.398240 -0.040057 0.000025 0.000157 10 H -0.000073 0.002677 -0.051295 0.395998 0.000009 0.000007 11 H 0.002600 -0.000069 0.000008 0.000009 0.396186 -0.051062 12 H -0.041100 -0.000147 0.000133 0.000014 -0.040572 0.398204 13 H -0.043075 0.390863 -0.050749 0.001836 0.000140 -0.001579 14 H 0.390883 -0.042083 -0.001670 0.000115 0.001833 -0.049421 15 H -0.002001 -0.000011 0.000072 0.000002 0.399826 -0.054812 16 H -0.000005 -0.002089 -0.054404 0.399911 0.000002 0.000059 7 8 9 10 11 12 1 C 0.387594 -0.043208 -0.000397 -0.000073 0.002600 -0.041100 2 C -0.044732 0.387874 -0.040819 0.002677 -0.000069 -0.000147 3 C 0.003900 -0.047767 0.398240 -0.051295 0.000008 0.000133 4 C -0.000050 0.000759 -0.040057 0.395998 0.000009 0.000014 5 C 0.001034 -0.000045 0.000025 0.000009 0.396186 -0.040572 6 C -0.048790 0.003763 0.000157 0.000007 -0.051062 0.398204 7 H 0.504937 -0.001540 -0.000030 0.000001 -0.000063 -0.000518 8 H -0.001540 0.501532 -0.000294 -0.000064 0.000001 -0.000035 9 H -0.000030 -0.000294 0.460758 -0.002119 0.000000 0.000012 10 H 0.000001 -0.000064 -0.002119 0.468543 0.000000 0.000000 11 H -0.000063 0.000001 0.000000 0.000000 0.467527 -0.002152 12 H -0.000518 -0.000035 0.000012 0.000000 -0.002152 0.462385 13 H -0.000892 -0.023321 0.002266 0.000064 0.000000 0.001974 14 H -0.022818 -0.000881 0.001970 0.000000 0.000052 0.002237 15 H 0.000064 0.000000 0.000036 0.000000 -0.021739 0.002331 16 H 0.000000 0.000078 0.002293 -0.021888 0.000000 0.000027 13 14 15 16 1 C -0.043075 0.390883 -0.002001 -0.000005 2 C 0.390863 -0.042083 -0.000011 -0.002089 3 C -0.050749 -0.001670 0.000072 -0.054404 4 C 0.001836 0.000115 0.000002 0.399911 5 C 0.000140 0.001833 0.399826 0.000002 6 C -0.001579 -0.049421 -0.054812 0.000059 7 H -0.000892 -0.022818 0.000064 0.000000 8 H -0.023321 -0.000881 0.000000 0.000078 9 H 0.002266 0.001970 0.000036 0.002293 10 H 0.000064 0.000000 0.000000 -0.021888 11 H 0.000000 0.000052 -0.021739 0.000000 12 H 0.001974 0.002237 0.002331 0.000027 13 H 0.503709 0.003018 0.000007 0.002388 14 H 0.003018 0.500390 0.002323 0.000006 15 H 0.000007 0.002323 0.471214 0.000000 16 H 0.002388 0.000006 0.000000 0.470822 Mulliken atomic charges: 1 1 C -0.457598 2 C -0.455649 3 C -0.193726 4 C -0.415012 5 C -0.415044 6 C -0.192914 7 H 0.221902 8 H 0.223148 9 H 0.217959 10 H 0.208140 11 H 0.208700 12 H 0.217209 13 H 0.213352 14 H 0.214046 15 H 0.202686 16 H 0.202800 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021649 2 C -0.019149 3 C 0.024233 4 C -0.004072 5 C -0.003658 6 C 0.024295 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 724.0107 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0112 Y= 0.3657 Z= -0.0025 Tot= 0.3659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9124 YY= -38.2270 ZZ= -36.2585 XY= -0.0174 XZ= -0.0168 YZ= -0.0575 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1131 YY= 0.5723 ZZ= 2.5408 XY= -0.0174 XZ= -0.0168 YZ= -0.0575 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3558 YYY= 0.9975 ZZZ= 0.0293 XYY= 0.0301 XXY= -7.7485 XXZ= -0.3132 XZZ= 0.0215 YZZ= -0.9738 YYZ= 0.0261 XYZ= -0.2279 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.6217 YYYY= -258.3570 ZZZZ= -93.5501 XXXY= 0.3755 XXXZ= 0.9670 YYYX= -0.4768 YYYZ= -0.1527 ZZZX= 1.4735 ZZZY= -0.1228 XXYY= -133.3984 XXZZ= -116.6985 YYZZ= -61.3256 XXYZ= 0.0726 YYXZ= -3.0082 ZZXY= 0.0431 N-N= 2.191897939069D+02 E-N=-9.766430753300D+02 KE= 2.312739762402D+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 -0.000692935 -0.000674876 0.000135687 2 6 0.004031046 0.001460514 0.004606906 3 6 -0.001840228 -0.002103495 0.003000145 4 6 -0.000168536 0.000662228 -0.001155940 5 6 -0.000061649 -0.001593537 0.000000610 6 6 -0.000279046 0.001188375 -0.000591326 7 1 -0.000208321 0.000086360 -0.000702169 8 1 -0.000249605 -0.000454015 -0.001696364 9 1 0.000383277 0.000880936 -0.001029337 10 1 0.000195758 0.000072424 0.000090982 11 1 -0.000191714 0.000044312 -0.000036651 12 1 -0.000333374 0.000162826 -0.000153156 13 1 -0.001491577 0.000034120 -0.001172109 14 1 0.000888707 0.000073937 -0.000979310 15 1 -0.000063796 0.000203473 0.000103936 16 1 0.000081991 -0.000043582 -0.000421904 ------------------------------------------------------------------- Cartesian Forces: Max 0.004606906 RMS 0.001250672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001627006 RMS 0.000640264 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00643 0.00654 0.01713 0.01720 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05424 0.05439 0.09173 0.09178 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27381 0.31425 0.31506 Eigenvalues --- 0.35141 0.35196 0.35472 0.35559 0.36328 Eigenvalues --- 0.36596 0.36629 0.36671 0.36793 0.36797 Eigenvalues --- 0.62819 0.62861 RFO step: Lambda=-3.19520998D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02933466 RMS(Int)= 0.00041221 Iteration 2 RMS(Cart)= 0.00046865 RMS(Int)= 0.00004962 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93512 0.00023 0.00000 0.00082 0.00082 2.93595 R2 2.85209 -0.00098 0.00000 -0.00312 -0.00312 2.84897 R3 2.05358 -0.00006 0.00000 -0.00018 -0.00018 2.05341 R4 2.04777 0.00080 0.00000 0.00225 0.00225 2.05002 R5 2.85058 0.00012 0.00000 0.00038 0.00038 2.85095 R6 2.04916 0.00123 0.00000 0.00345 0.00345 2.05261 R7 2.05447 -0.00133 0.00000 -0.00378 -0.00378 2.05069 R8 2.48746 -0.00094 0.00000 -0.00150 -0.00150 2.48596 R9 2.03160 0.00119 0.00000 0.00325 0.00325 2.03486 R10 2.02859 -0.00002 0.00000 -0.00006 -0.00006 2.02853 R11 2.03109 -0.00035 0.00000 -0.00095 -0.00095 2.03014 R12 2.48777 -0.00129 0.00000 -0.00205 -0.00205 2.48571 R13 2.02853 -0.00013 0.00000 -0.00035 -0.00035 2.02817 R14 2.03045 0.00000 0.00000 0.00001 0.00001 2.03046 R15 2.03572 -0.00028 0.00000 -0.00077 -0.00077 2.03496 A1 1.95247 -0.00049 0.00000 -0.00103 -0.00103 1.95144 A2 1.89300 -0.00016 0.00000 -0.00072 -0.00072 1.89228 A3 1.90574 0.00114 0.00000 0.00912 0.00912 1.91486 A4 1.90351 0.00059 0.00000 0.00414 0.00414 1.90764 A5 1.92480 -0.00058 0.00000 -0.00528 -0.00528 1.91952 A6 1.88275 -0.00050 0.00000 -0.00641 -0.00640 1.87634 A7 1.95084 0.00109 0.00000 0.00529 0.00513 1.95596 A8 1.90808 -0.00163 0.00000 -0.01912 -0.01911 1.88896 A9 1.89616 0.00117 0.00000 0.01851 0.01843 1.91459 A10 1.91539 -0.00020 0.00000 -0.00969 -0.00976 1.90563 A11 1.91506 -0.00061 0.00000 0.00551 0.00531 1.92036 A12 1.87673 0.00015 0.00000 -0.00053 -0.00041 1.87633 A13 2.17353 0.00161 0.00000 0.00740 0.00728 2.18081 A14 2.01667 -0.00072 0.00000 -0.00300 -0.00311 2.01356 A15 2.09287 -0.00089 0.00000 -0.00400 -0.00412 2.08875 A16 2.12540 0.00029 0.00000 0.00183 0.00182 2.12723 A17 2.12863 -0.00040 0.00000 -0.00250 -0.00251 2.12612 A18 2.02915 0.00011 0.00000 0.00066 0.00066 2.02981 A19 2.12658 -0.00003 0.00000 -0.00020 -0.00021 2.12637 A20 2.12547 0.00015 0.00000 0.00092 0.00090 2.12638 A21 2.03113 -0.00011 0.00000 -0.00069 -0.00070 2.03042 A22 2.18216 -0.00008 0.00000 -0.00038 -0.00038 2.18178 A23 2.01234 -0.00007 0.00000 -0.00054 -0.00054 2.01180 A24 2.08867 0.00016 0.00000 0.00093 0.00093 2.08960 D1 1.18163 0.00018 0.00000 -0.01754 -0.01751 1.16412 D2 -2.97738 -0.00047 0.00000 -0.03941 -0.03936 -3.01674 D3 -0.93405 -0.00054 0.00000 -0.04023 -0.04032 -0.97436 D4 -3.00137 0.00050 0.00000 -0.01351 -0.01348 -3.01484 D5 -0.87719 -0.00015 0.00000 -0.03538 -0.03533 -0.91252 D6 1.16614 -0.00022 0.00000 -0.03620 -0.03629 1.12986 D7 -0.95392 0.00044 0.00000 -0.01651 -0.01648 -0.97040 D8 1.17025 -0.00020 0.00000 -0.03838 -0.03833 1.13192 D9 -3.06960 -0.00027 0.00000 -0.03921 -0.03929 -3.10889 D10 -2.04562 -0.00048 0.00000 -0.02999 -0.02999 -2.07561 D11 1.08999 -0.00044 0.00000 -0.02772 -0.02772 1.06228 D12 2.14351 -0.00036 0.00000 -0.03118 -0.03118 2.11233 D13 -1.00406 -0.00032 0.00000 -0.02891 -0.02891 -1.03297 D14 0.07901 0.00024 0.00000 -0.02276 -0.02276 0.05625 D15 -3.06857 0.00028 0.00000 -0.02048 -0.02049 -3.08905 D16 -2.09440 -0.00091 0.00000 -0.01608 -0.01608 -2.11047 D17 1.06345 -0.00140 0.00000 -0.04441 -0.04442 1.01902 D18 2.06883 0.00056 0.00000 0.01127 0.01126 2.08009 D19 -1.05651 0.00006 0.00000 -0.01707 -0.01708 -1.07360 D20 0.01030 0.00087 0.00000 0.01441 0.01443 0.02473 D21 -3.11505 0.00037 0.00000 -0.01392 -0.01391 -3.12896 D22 -3.13199 -0.00044 0.00000 -0.02029 -0.02028 3.13092 D23 0.01150 -0.00021 0.00000 -0.01320 -0.01319 -0.00170 D24 -0.00731 0.00008 0.00000 0.00922 0.00921 0.00190 D25 3.13618 0.00031 0.00000 0.01631 0.01630 -3.13071 D26 3.13875 -0.00011 0.00000 -0.00276 -0.00276 3.13598 D27 0.00337 -0.00015 0.00000 -0.00513 -0.00513 -0.00175 D28 -0.00595 0.00019 0.00000 0.00655 0.00655 0.00060 D29 -3.14132 0.00015 0.00000 0.00419 0.00418 -3.13713 Item Value Threshold Converged? Maximum Force 0.001627 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.084383 0.001800 NO RMS Displacement 0.029253 0.001200 NO Predicted change in Energy=-1.634322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662522 -0.915152 -0.476513 2 6 0 -0.700495 -0.956946 0.267950 3 6 0 -1.352280 0.402057 0.333831 4 6 0 -1.673332 1.030891 1.443815 5 6 0 2.288884 0.964005 -0.156953 6 6 0 1.693117 -0.121849 0.286008 7 1 0 1.015891 -1.934851 -0.603320 8 1 0 -1.356163 -1.641964 -0.261833 9 1 0 -1.545073 0.867863 -0.617670 10 1 0 -2.127876 2.003300 1.433379 11 1 0 3.013303 1.492757 0.432567 12 1 0 1.932471 -0.500514 1.265261 13 1 0 -0.558372 -1.349927 1.269438 14 1 0 0.526256 -0.491591 -1.465891 15 1 0 2.072881 1.373483 -1.126572 16 1 0 -1.487502 0.602699 2.411415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553637 0.000000 3 C 2.539907 1.508660 0.000000 4 C 3.595964 2.506107 1.315512 0.000000 5 C 2.505674 3.578684 3.716817 4.273884 0.000000 6 C 1.507611 2.535170 3.090502 3.741965 1.315383 7 H 1.086616 2.159024 3.456533 4.496477 3.197361 8 H 2.156254 1.086195 2.129050 3.186532 4.482012 9 H 2.841222 2.197172 1.076800 2.071895 3.862736 10 H 4.466696 3.486933 2.091538 1.073452 4.808020 11 H 3.485774 4.452015 4.500854 4.816688 1.073264 12 H 2.195102 2.852274 3.531542 3.921594 2.072326 13 H 2.174387 1.085178 2.138948 2.634737 3.936463 14 H 1.084824 2.174323 2.750728 3.952535 2.634186 15 H 2.765780 3.881650 3.848139 4.556136 1.074473 16 H 3.907250 2.765197 2.091625 1.074305 4.581282 6 7 8 9 10 6 C 0.000000 7 H 2.129909 0.000000 8 H 3.450939 2.414339 0.000000 9 H 3.504574 3.796570 2.541955 0.000000 10 H 4.520255 5.435112 4.093560 2.415714 0.000000 11 H 2.090771 4.100147 5.422259 4.719352 5.262509 12 H 1.076854 2.527654 3.801320 4.184638 4.773235 13 H 2.746727 2.515484 1.751156 3.074630 3.705989 14 H 2.137153 1.751220 2.513288 2.618778 4.655606 15 H 2.091799 3.512277 4.647476 3.688391 4.959473 16 H 3.893412 4.668485 3.493138 3.041213 1.824368 11 12 13 14 15 11 H 0.000000 12 H 2.415513 0.000000 13 H 4.640912 2.631695 0.000000 14 H 3.705021 3.071924 3.065157 0.000000 15 H 1.824701 3.041783 4.481219 2.446566 0.000000 16 H 4.996527 3.771864 2.445432 4.504020 5.078168 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 0.764805 1.083542 0.172176 2 6 0 -0.751887 1.082743 -0.164618 3 6 0 -1.470579 -0.087527 0.459886 4 6 0 -2.138182 -1.004603 -0.206334 5 6 0 2.116323 -1.026208 0.199627 6 6 0 1.479673 -0.083298 -0.460547 7 1 0 1.197253 2.010860 -0.193619 8 1 0 -1.183333 2.007045 0.208665 9 1 0 -1.402128 -0.151871 1.532579 10 1 0 -2.624260 -1.823692 0.288762 11 1 0 2.604762 -1.838554 -0.303779 12 1 0 1.442563 -0.116629 -1.536245 13 1 0 -0.887496 1.070639 -1.241221 14 1 0 0.900713 1.062244 1.248242 15 1 0 2.171142 -1.028474 1.272697 16 1 0 -2.220139 -0.979460 -1.277213 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5854365 2.2477763 1.8112381 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0455965200 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.691595435 A.U. after 11 cycles Convg = 0.2735D-08 -V/T = 2.0018 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 -0.000179088 0.000338086 0.000948429 2 6 -0.000338422 0.000061333 -0.000869544 3 6 0.001276876 0.000238801 0.000207126 4 6 0.000050307 0.000195893 -0.000003622 5 6 0.000057287 0.000145219 0.000043682 6 6 0.000268633 -0.000203665 0.000012816 7 1 -0.000070950 -0.000075908 -0.000027021 8 1 -0.000401735 -0.000457112 -0.000048126 9 1 -0.000164933 -0.000202682 -0.000118339 10 1 -0.000242726 -0.000241752 -0.000053210 11 1 0.000095705 0.000010896 -0.000071662 12 1 -0.000127230 0.000189687 0.000136099 13 1 0.000334440 0.000090057 -0.000362783 14 1 -0.000567689 -0.000030001 0.000087293 15 1 0.000094012 0.000012985 -0.000069355 16 1 -0.000084486 -0.000071837 0.000188216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001276876 RMS 0.000327468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000874288 RMS 0.000243929 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.45D-04 DEPred=-1.63D-04 R= 8.88D-01 SS= 1.41D+00 RLast= 1.39D-01 DXNew= 5.0454D-01 4.1554D-01 Trust test= 8.88D-01 RLast= 1.39D-01 DXMaxT set to 4.16D-01 ITU= 1 0 Eigenvalues --- 0.00214 0.00556 0.00653 0.01713 0.01892 Eigenvalues --- 0.03186 0.03194 0.03196 0.03242 0.04142 Eigenvalues --- 0.04656 0.05375 0.05422 0.09221 0.09463 Eigenvalues --- 0.12743 0.13202 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16107 0.21515 0.21968 Eigenvalues --- 0.22000 0.22969 0.27826 0.31436 0.31901 Eigenvalues --- 0.34622 0.35198 0.35324 0.35609 0.36333 Eigenvalues --- 0.36557 0.36668 0.36710 0.36795 0.36825 Eigenvalues --- 0.62846 0.63090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.14722554D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91780 0.08220 Iteration 1 RMS(Cart)= 0.02390237 RMS(Int)= 0.00024277 Iteration 2 RMS(Cart)= 0.00033064 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93595 -0.00087 -0.00007 -0.00272 -0.00279 2.93316 R2 2.84897 0.00037 0.00026 0.00030 0.00055 2.84953 R3 2.05341 0.00005 0.00001 0.00009 0.00010 2.05351 R4 2.05002 -0.00002 -0.00018 0.00052 0.00033 2.05035 R5 2.85095 -0.00042 -0.00003 -0.00114 -0.00117 2.84978 R6 2.05261 0.00055 -0.00028 0.00231 0.00203 2.05464 R7 2.05069 -0.00032 0.00031 -0.00181 -0.00150 2.04919 R8 2.48596 0.00012 0.00012 -0.00020 -0.00008 2.48588 R9 2.03486 0.00005 -0.00027 0.00094 0.00068 2.03553 R10 2.02853 -0.00012 0.00000 -0.00030 -0.00030 2.02823 R11 2.03014 0.00018 0.00008 0.00022 0.00030 2.03044 R12 2.48571 0.00028 0.00017 -0.00011 0.00006 2.48578 R13 2.02817 0.00003 0.00003 -0.00001 0.00002 2.02819 R14 2.03046 0.00005 0.00000 0.00012 0.00012 2.03058 R15 2.03496 0.00003 0.00006 -0.00012 -0.00006 2.03490 A1 1.95144 0.00072 0.00008 0.00294 0.00302 1.95446 A2 1.89228 -0.00029 0.00006 -0.00203 -0.00198 1.89030 A3 1.91486 -0.00057 -0.00075 -0.00177 -0.00252 1.91235 A4 1.90764 -0.00012 -0.00034 0.00177 0.00143 1.90907 A5 1.91952 0.00006 0.00043 0.00039 0.00082 1.92034 A6 1.87634 0.00017 0.00053 -0.00148 -0.00096 1.87538 A7 1.95596 -0.00031 -0.00042 -0.00004 -0.00044 1.95552 A8 1.88896 0.00027 0.00157 -0.00191 -0.00034 1.88863 A9 1.91459 -0.00027 -0.00151 0.00070 -0.00081 1.91378 A10 1.90563 0.00015 0.00080 0.00037 0.00118 1.90680 A11 1.92036 0.00021 -0.00044 0.00096 0.00054 1.92090 A12 1.87633 -0.00005 0.00003 -0.00014 -0.00012 1.87621 A13 2.18081 0.00014 -0.00060 0.00247 0.00186 2.18268 A14 2.01356 -0.00023 0.00026 -0.00195 -0.00171 2.01185 A15 2.08875 0.00008 0.00034 -0.00042 -0.00009 2.08866 A16 2.12723 -0.00010 -0.00015 -0.00010 -0.00026 2.12696 A17 2.12612 0.00011 0.00021 0.00001 0.00021 2.12633 A18 2.02981 -0.00001 -0.00005 0.00015 0.00009 2.02990 A19 2.12637 0.00006 0.00002 0.00027 0.00029 2.12665 A20 2.12638 0.00003 -0.00007 0.00043 0.00035 2.12673 A21 2.03042 -0.00009 0.00006 -0.00068 -0.00063 2.02980 A22 2.18178 0.00003 0.00003 0.00001 0.00004 2.18182 A23 2.01180 0.00007 0.00004 0.00026 0.00030 2.01211 A24 2.08960 -0.00009 -0.00008 -0.00027 -0.00034 2.08926 D1 1.16412 -0.00012 0.00144 -0.02401 -0.02257 1.14155 D2 -3.01674 0.00006 0.00324 -0.02484 -0.02160 -3.03835 D3 -0.97436 0.00001 0.00331 -0.02570 -0.02238 -0.99675 D4 -3.01484 -0.00002 0.00111 -0.02132 -0.02022 -3.03507 D5 -0.91252 0.00016 0.00290 -0.02215 -0.01925 -0.93177 D6 1.12986 0.00012 0.00298 -0.02302 -0.02003 1.10982 D7 -0.97040 -0.00029 0.00135 -0.02525 -0.02390 -0.99430 D8 1.13192 -0.00011 0.00315 -0.02608 -0.02293 1.10899 D9 -3.10889 -0.00016 0.00323 -0.02695 -0.02371 -3.13260 D10 -2.07561 -0.00007 0.00247 -0.02752 -0.02506 -2.10067 D11 1.06228 -0.00008 0.00228 -0.02749 -0.02521 1.03706 D12 2.11233 -0.00009 0.00256 -0.02802 -0.02546 2.08687 D13 -1.03297 -0.00010 0.00238 -0.02799 -0.02561 -1.05858 D14 0.05625 -0.00026 0.00187 -0.02750 -0.02563 0.03062 D15 -3.08905 -0.00027 0.00168 -0.02747 -0.02578 -3.11483 D16 -2.11047 0.00001 0.00132 -0.01631 -0.01498 -2.12546 D17 1.01902 0.00032 0.00365 -0.00705 -0.00340 1.01562 D18 2.08009 -0.00024 -0.00093 -0.01414 -0.01507 2.06502 D19 -1.07360 0.00007 0.00140 -0.00489 -0.00349 -1.07708 D20 0.02473 -0.00040 -0.00119 -0.01476 -0.01594 0.00879 D21 -3.12896 -0.00009 0.00114 -0.00550 -0.00436 -3.13332 D22 3.13092 0.00044 0.00167 0.01140 0.01306 -3.13920 D23 -0.00170 0.00007 0.00108 0.00263 0.00372 0.00202 D24 0.00190 0.00012 -0.00076 0.00178 0.00102 0.00292 D25 -3.13071 -0.00025 -0.00134 -0.00699 -0.00833 -3.13904 D26 3.13598 0.00007 0.00023 0.00129 0.00152 3.13750 D27 -0.00175 0.00008 0.00042 0.00125 0.00168 -0.00008 D28 0.00060 -0.00008 -0.00054 -0.00081 -0.00135 -0.00075 D29 -3.13713 -0.00007 -0.00034 -0.00085 -0.00120 -3.13833 Item Value Threshold Converged? Maximum Force 0.000874 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.069923 0.001800 NO RMS Displacement 0.023853 0.001200 NO Predicted change in Energy=-2.986064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663550 -0.912417 -0.471715 2 6 0 -0.702195 -0.954222 0.264625 3 6 0 -1.345076 0.407693 0.342579 4 6 0 -1.683182 1.021044 1.456107 5 6 0 2.303027 0.959388 -0.174288 6 6 0 1.689466 -0.108851 0.286936 7 1 0 1.019338 -1.932449 -0.589202 8 1 0 -1.359441 -1.630450 -0.276573 9 1 0 -1.526190 0.885640 -0.605595 10 1 0 -2.141100 1.991740 1.451781 11 1 0 3.023912 1.496037 0.412436 12 1 0 1.909179 -0.463512 1.279654 13 1 0 -0.566851 -1.359238 1.261388 14 1 0 0.528109 -0.498549 -1.465494 15 1 0 2.108070 1.344842 -1.158182 16 1 0 -1.516384 0.577564 2.420458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552161 0.000000 3 C 2.537783 1.508040 0.000000 4 C 3.600266 2.506719 1.315469 0.000000 5 C 2.505993 3.589694 3.725611 4.307185 0.000000 6 C 1.507904 2.536768 3.078695 3.744112 1.315416 7 H 1.086671 2.156299 3.454697 4.495555 3.191039 8 H 2.155491 1.087268 2.130160 3.183930 4.486802 9 H 2.836528 2.195755 1.077158 2.072099 3.854136 10 H 4.472139 3.486901 2.091217 1.073294 4.843564 11 H 3.486213 4.462005 4.503047 4.844749 1.073272 12 H 2.195541 2.844355 3.496754 3.891028 2.072126 13 H 2.171907 1.084386 2.138198 2.636257 3.958963 14 H 1.085001 2.171312 2.756669 3.966701 2.634981 15 H 2.766422 3.899700 3.880045 4.616594 1.074538 16 H 3.916225 2.767108 2.091837 1.074462 4.633184 6 7 8 9 10 6 C 0.000000 7 H 2.131243 0.000000 8 H 3.453786 2.418166 0.000000 9 H 3.482250 3.797579 2.542984 0.000000 10 H 4.521348 5.436289 4.088822 2.415444 0.000000 11 H 2.090971 4.095865 5.428023 4.702382 5.291815 12 H 1.076823 2.538151 3.803612 4.144410 4.739478 13 H 2.757533 2.503847 1.751308 3.073343 3.707231 14 H 2.138136 1.750789 2.501515 2.622127 4.672977 15 H 2.092085 3.499959 4.653303 3.704600 5.028502 16 H 3.911593 4.667773 3.489117 3.041710 1.824417 11 12 13 14 15 11 H 0.000000 12 H 2.415477 0.000000 13 H 4.665500 2.633131 0.000000 14 H 3.705944 3.073177 3.061962 0.000000 15 H 1.824409 3.041833 4.507945 2.447204 0.000000 16 H 5.048765 3.757627 2.448726 4.520906 5.150926 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 0.763305 1.081897 0.161897 2 6 0 -0.755727 1.081623 -0.157080 3 6 0 -1.463956 -0.096757 0.462611 4 6 0 -2.151093 -1.000338 -0.202100 5 6 0 2.137427 -1.013447 0.198233 6 6 0 1.471814 -0.092569 -0.464535 7 1 0 1.191593 2.005693 -0.217609 8 1 0 -1.184585 2.002270 0.231046 9 1 0 -1.378918 -0.173073 1.533692 10 1 0 -2.637726 -1.819124 0.292609 11 1 0 2.620755 -1.831855 -0.300280 12 1 0 1.403716 -0.151835 -1.537567 13 1 0 -0.902756 1.080992 -1.231452 14 1 0 0.908881 1.073333 1.237054 15 1 0 2.224847 -0.989680 1.268945 16 1 0 -2.256432 -0.959176 -1.270593 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6265463 2.2317941 1.8041116 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9770967439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.691634831 A.U. after 10 cycles Convg = 0.8888D-08 -V/T = 2.0018 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 -0.000061725 0.000065264 0.000128355 2 6 -0.000256039 -0.000029373 -0.000830452 3 6 0.000018287 0.000140719 -0.000438894 4 6 -0.000327644 -0.000247588 0.000145552 5 6 0.000200949 0.000069537 -0.000168295 6 6 -0.000083170 -0.000241607 0.000122993 7 1 0.000217314 -0.000033589 -0.000016163 8 1 -0.000044383 0.000122149 0.000319787 9 1 0.000146276 -0.000042878 0.000158464 10 1 0.000105925 0.000034709 -0.000027677 11 1 0.000057290 -0.000026635 -0.000012687 12 1 -0.000106305 0.000115037 0.000112832 13 1 0.000263837 -0.000077875 0.000262006 14 1 -0.000193473 0.000077188 0.000140246 15 1 -0.000027003 0.000030960 -0.000003109 16 1 0.000089864 0.000043981 0.000107043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830452 RMS 0.000195706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000302851 RMS 0.000111792 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= -3.94D-05 DEPred=-2.99D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 9.63D-02 DXNew= 6.9886D-01 2.8881D-01 Trust test= 1.32D+00 RLast= 9.63D-02 DXMaxT set to 4.16D-01 ITU= 1 1 0 Eigenvalues --- 0.00162 0.00351 0.00658 0.01712 0.01967 Eigenvalues --- 0.03185 0.03195 0.03199 0.03748 0.04132 Eigenvalues --- 0.04598 0.05420 0.05491 0.09220 0.09783 Eigenvalues --- 0.12754 0.13378 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16054 0.21634 0.21996 Eigenvalues --- 0.22601 0.22823 0.27754 0.31432 0.31838 Eigenvalues --- 0.35173 0.35281 0.35588 0.36328 0.36427 Eigenvalues --- 0.36650 0.36670 0.36793 0.36804 0.37797 Eigenvalues --- 0.62845 0.63155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.55811583D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49664 -0.44595 -0.05068 Iteration 1 RMS(Cart)= 0.03385320 RMS(Int)= 0.00047528 Iteration 2 RMS(Cart)= 0.00066180 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93316 -0.00014 -0.00134 -0.00090 -0.00225 2.93091 R2 2.84953 0.00003 0.00012 -0.00014 -0.00002 2.84950 R3 2.05351 0.00010 0.00004 0.00043 0.00047 2.05398 R4 2.05035 -0.00007 0.00028 -0.00006 0.00022 2.05057 R5 2.84978 -0.00008 -0.00056 -0.00044 -0.00100 2.84878 R6 2.05464 -0.00021 0.00118 -0.00036 0.00083 2.05547 R7 2.04919 0.00030 -0.00093 0.00077 -0.00016 2.04903 R8 2.48588 0.00015 -0.00012 0.00019 0.00007 2.48595 R9 2.03553 -0.00018 0.00050 -0.00036 0.00014 2.03567 R10 2.02823 -0.00001 -0.00015 -0.00009 -0.00024 2.02799 R11 2.03044 0.00009 0.00010 0.00030 0.00040 2.03084 R12 2.48578 0.00023 -0.00007 0.00035 0.00027 2.48605 R13 2.02819 0.00002 -0.00001 0.00004 0.00003 2.02822 R14 2.03058 0.00002 0.00006 0.00009 0.00015 2.03073 R15 2.03490 0.00004 -0.00007 0.00010 0.00003 2.03493 A1 1.95446 0.00022 0.00145 0.00147 0.00292 1.95738 A2 1.89030 0.00005 -0.00102 0.00061 -0.00042 1.88988 A3 1.91235 -0.00018 -0.00079 -0.00093 -0.00172 1.91063 A4 1.90907 -0.00019 0.00092 -0.00157 -0.00065 1.90842 A5 1.92034 0.00002 0.00014 0.00005 0.00019 1.92054 A6 1.87538 0.00008 -0.00080 0.00034 -0.00047 1.87491 A7 1.95552 0.00006 0.00004 0.00097 0.00100 1.95652 A8 1.88863 0.00021 -0.00114 0.00188 0.00075 1.88938 A9 1.91378 -0.00021 0.00053 -0.00177 -0.00124 1.91254 A10 1.90680 -0.00010 0.00009 -0.00053 -0.00045 1.90636 A11 1.92090 0.00005 0.00054 -0.00021 0.00032 1.92122 A12 1.87621 0.00000 -0.00008 -0.00036 -0.00043 1.87578 A13 2.18268 -0.00022 0.00130 -0.00062 0.00066 2.18334 A14 2.01185 0.00009 -0.00101 0.00014 -0.00088 2.01097 A15 2.08866 0.00013 -0.00026 0.00049 0.00022 2.08888 A16 2.12696 -0.00007 -0.00004 -0.00053 -0.00058 2.12639 A17 2.12633 0.00008 -0.00003 0.00055 0.00052 2.12684 A18 2.02990 -0.00001 0.00008 -0.00002 0.00005 2.02995 A19 2.12665 0.00000 0.00013 -0.00003 0.00010 2.12676 A20 2.12673 0.00001 0.00022 0.00017 0.00039 2.12712 A21 2.02980 0.00000 -0.00035 -0.00015 -0.00050 2.02930 A22 2.18182 -0.00007 0.00000 -0.00052 -0.00052 2.18129 A23 2.01211 0.00007 0.00012 0.00050 0.00062 2.01273 A24 2.08926 0.00001 -0.00012 0.00003 -0.00009 2.08916 D1 1.14155 0.00000 -0.01210 -0.00639 -0.01849 1.12306 D2 -3.03835 0.00005 -0.01272 -0.00520 -0.01793 -3.05627 D3 -0.99675 0.00005 -0.01316 -0.00554 -0.01870 -1.01545 D4 -3.03507 -0.00006 -0.01073 -0.00703 -0.01776 -3.05282 D5 -0.93177 -0.00001 -0.01135 -0.00584 -0.01719 -0.94897 D6 1.10982 -0.00002 -0.01179 -0.00617 -0.01797 1.09186 D7 -0.99430 -0.00004 -0.01270 -0.00680 -0.01950 -1.01380 D8 1.10899 0.00001 -0.01333 -0.00561 -0.01893 1.09005 D9 -3.13260 0.00000 -0.01377 -0.00594 -0.01971 3.13088 D10 -2.10067 -0.00008 -0.01397 -0.03122 -0.04519 -2.14586 D11 1.03706 -0.00005 -0.01393 -0.02843 -0.04236 0.99471 D12 2.08687 -0.00015 -0.01423 -0.03187 -0.04610 2.04077 D13 -1.05858 -0.00012 -0.01419 -0.02908 -0.04327 -1.10185 D14 0.03062 -0.00015 -0.01388 -0.03137 -0.04525 -0.01464 D15 -3.11483 -0.00012 -0.01384 -0.02858 -0.04242 3.12593 D16 -2.12546 0.00008 -0.00826 -0.01459 -0.02285 -2.14830 D17 1.01562 0.00007 -0.00394 -0.01716 -0.02110 0.99452 D18 2.06502 -0.00015 -0.00691 -0.01721 -0.02412 2.04091 D19 -1.07708 -0.00016 -0.00260 -0.01977 -0.02237 -1.09946 D20 0.00879 -0.00012 -0.00719 -0.01633 -0.02352 -0.01473 D21 -3.13332 -0.00012 -0.00287 -0.01890 -0.02177 3.12809 D22 -3.13920 -0.00010 0.00546 -0.00565 -0.00019 -3.13940 D23 0.00202 0.00009 0.00118 0.00278 0.00396 0.00598 D24 0.00292 -0.00009 0.00097 -0.00298 -0.00201 0.00091 D25 -3.13904 0.00009 -0.00331 0.00545 0.00214 -3.13690 D26 3.13750 0.00007 0.00061 0.00366 0.00427 -3.14141 D27 -0.00008 0.00004 0.00057 0.00075 0.00133 0.00125 D28 -0.00075 0.00005 -0.00034 0.00333 0.00299 0.00224 D29 -3.13833 0.00002 -0.00038 0.00042 0.00004 -3.13829 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.105368 0.001800 NO RMS Displacement 0.033736 0.001200 NO Predicted change in Energy=-2.123674D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663620 -0.903982 -0.467620 2 6 0 -0.703465 -0.949814 0.263470 3 6 0 -1.344066 0.411798 0.354176 4 6 0 -1.706972 1.004027 1.471370 5 6 0 2.328984 0.948874 -0.198615 6 6 0 1.684760 -0.090397 0.286762 7 1 0 1.025478 -1.922918 -0.578195 8 1 0 -1.361411 -1.619311 -0.286060 9 1 0 -1.502622 0.908196 -0.588627 10 1 0 -2.161721 1.976077 1.474879 11 1 0 3.047605 1.492686 0.384308 12 1 0 1.875366 -0.412332 1.296519 13 1 0 -0.570985 -1.365731 1.256028 14 1 0 0.527243 -0.497613 -1.464487 15 1 0 2.163828 1.301869 -1.200073 16 1 0 -1.561409 0.542833 2.431076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550972 0.000000 3 C 2.537208 1.507509 0.000000 4 C 3.608308 2.506700 1.315507 0.000000 5 C 2.505769 3.607532 3.753042 4.368161 0.000000 6 C 1.507892 2.538258 3.070916 3.755650 1.315561 7 H 1.086921 2.155127 3.454699 4.498222 3.176539 8 H 2.155321 1.087705 2.129696 3.176456 4.496915 9 H 2.826878 2.194749 1.077232 2.072325 3.851619 10 H 4.477789 3.486382 2.090814 1.073168 4.901240 11 H 3.486142 4.477827 4.522831 4.901683 1.073288 12 H 2.195959 2.829567 3.454264 3.856137 2.072216 13 H 2.169890 1.084302 2.137896 2.636776 3.985374 14 H 1.085117 2.169092 2.763396 3.983201 2.634584 15 H 2.766386 3.928537 3.938685 4.712580 1.074616 16 H 3.930199 2.768137 2.092348 1.074674 4.713311 6 7 8 9 10 6 C 0.000000 7 H 2.130947 0.000000 8 H 3.456134 2.423790 0.000000 9 H 3.452954 3.795603 2.549466 0.000000 10 H 4.525190 5.438336 4.082672 2.415127 0.000000 11 H 2.091176 4.084331 5.438138 4.689648 5.344164 12 H 1.076840 2.553181 3.799748 4.087588 4.694079 13 H 2.766648 2.494700 1.751317 3.072693 3.707561 14 H 2.138350 1.750784 2.492771 2.619882 4.689300 15 H 2.092508 3.475892 4.668621 3.737874 5.130331 16 H 3.941659 4.672004 3.478174 3.042294 1.824520 11 12 13 14 15 11 H 0.000000 12 H 2.415651 0.000000 13 H 4.693041 2.625880 0.000000 14 H 3.705612 3.073738 3.059565 0.000000 15 H 1.824208 3.042149 4.541776 2.446725 0.000000 16 H 5.131714 3.743125 2.450366 4.540970 5.257259 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 0.760740 1.076132 0.151396 2 6 0 -0.760385 1.076619 -0.151409 3 6 0 -1.462047 -0.105994 0.466393 4 6 0 -2.176085 -0.991593 -0.194229 5 6 0 2.174741 -0.992108 0.194549 6 6 0 1.463307 -0.105670 -0.467863 7 1 0 1.187051 1.995213 -0.242236 8 1 0 -1.186811 1.994434 0.247188 9 1 0 -1.348905 -0.200786 1.533465 10 1 0 -2.655872 -1.814406 0.300214 11 1 0 2.654665 -1.815918 -0.298358 12 1 0 1.351944 -0.200467 -1.534725 13 1 0 -0.917328 1.083771 -1.224269 14 1 0 0.915743 1.079930 1.225379 15 1 0 2.306306 -0.932938 1.259438 16 1 0 -2.308413 -0.933147 -1.259122 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7114313 2.1980874 1.7888551 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7959040852 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.691660181 A.U. after 11 cycles Convg = 0.1775D-08 -V/T = 2.0018 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 -0.000150745 -0.000181917 -0.000444898 2 6 -0.000313982 -0.000461968 -0.000492398 3 6 -0.000129951 0.000391717 -0.000610602 4 6 0.000101442 -0.000158683 0.000241662 5 6 0.000181371 0.000054294 -0.000141547 6 6 -0.000155038 0.000020369 0.000183505 7 1 0.000166893 0.000027418 -0.000005206 8 1 0.000234243 0.000228019 0.000393153 9 1 0.000071663 -0.000003478 0.000256707 10 1 -0.000045699 0.000063764 0.000010012 11 1 0.000023496 -0.000049863 0.000025468 12 1 -0.000055167 0.000041479 0.000029513 13 1 0.000078982 -0.000075835 0.000432471 14 1 0.000122012 0.000079668 0.000128571 15 1 -0.000090536 0.000007291 0.000041511 16 1 -0.000038985 0.000017726 -0.000047922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610602 RMS 0.000213445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000480670 RMS 0.000131610 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.54D-05 DEPred=-2.12D-05 R= 1.19D+00 SS= 1.41D+00 RLast= 1.34D-01 DXNew= 6.9886D-01 4.0149D-01 Trust test= 1.19D+00 RLast= 1.34D-01 DXMaxT set to 4.16D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00142 0.00305 0.00661 0.01710 0.01983 Eigenvalues --- 0.03179 0.03196 0.03230 0.03756 0.04115 Eigenvalues --- 0.04643 0.05424 0.05548 0.09235 0.09965 Eigenvalues --- 0.12768 0.13257 0.15997 0.16000 0.16000 Eigenvalues --- 0.16003 0.16029 0.16142 0.21989 0.22324 Eigenvalues --- 0.22682 0.23635 0.27955 0.31647 0.32010 Eigenvalues --- 0.35191 0.35274 0.35587 0.36333 0.36478 Eigenvalues --- 0.36666 0.36682 0.36792 0.36803 0.40660 Eigenvalues --- 0.62861 0.63098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.38411224D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29371 -0.39800 0.07208 0.03221 Iteration 1 RMS(Cart)= 0.01220021 RMS(Int)= 0.00006335 Iteration 2 RMS(Cart)= 0.00009206 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93091 0.00012 -0.00040 0.00003 -0.00036 2.93055 R2 2.84950 0.00004 0.00004 0.00017 0.00021 2.84971 R3 2.05398 0.00003 0.00013 0.00004 0.00017 2.05415 R4 2.05057 -0.00010 -0.00004 -0.00012 -0.00017 2.05041 R5 2.84878 0.00029 -0.00018 0.00093 0.00075 2.84952 R6 2.05547 -0.00048 -0.00008 -0.00084 -0.00092 2.05454 R7 2.04903 0.00043 0.00023 0.00074 0.00097 2.05000 R8 2.48595 0.00013 0.00008 0.00011 0.00019 2.48614 R9 2.03567 -0.00024 -0.00013 -0.00035 -0.00048 2.03519 R10 2.02799 0.00008 -0.00004 0.00019 0.00016 2.02815 R11 2.03084 -0.00006 0.00012 -0.00023 -0.00011 2.03073 R12 2.48605 0.00009 0.00014 0.00001 0.00015 2.48620 R13 2.02822 0.00000 0.00002 -0.00001 0.00001 2.02823 R14 2.03073 -0.00002 0.00003 -0.00006 -0.00003 2.03070 R15 2.03493 0.00001 0.00004 -0.00006 -0.00002 2.03491 A1 1.95738 -0.00033 0.00057 -0.00172 -0.00115 1.95623 A2 1.88988 0.00019 0.00011 0.00108 0.00118 1.89107 A3 1.91063 0.00019 -0.00054 0.00173 0.00120 1.91182 A4 1.90842 -0.00001 -0.00047 -0.00008 -0.00056 1.90786 A5 1.92054 0.00001 0.00014 -0.00107 -0.00092 1.91961 A6 1.87491 -0.00003 0.00017 0.00017 0.00034 1.87525 A7 1.95652 -0.00017 0.00018 -0.00100 -0.00082 1.95570 A8 1.88938 0.00014 0.00087 0.00038 0.00125 1.89063 A9 1.91254 0.00004 -0.00087 0.00074 -0.00013 1.91241 A10 1.90636 0.00006 0.00006 0.00104 0.00110 1.90745 A11 1.92122 -0.00001 -0.00013 -0.00086 -0.00099 1.92024 A12 1.87578 -0.00005 -0.00010 -0.00024 -0.00035 1.87543 A13 2.18334 -0.00035 -0.00023 -0.00091 -0.00114 2.18219 A14 2.01097 0.00027 0.00002 0.00102 0.00104 2.01201 A15 2.08888 0.00008 0.00021 -0.00011 0.00010 2.08897 A16 2.12639 0.00001 -0.00020 0.00022 0.00001 2.12640 A17 2.12684 0.00000 0.00021 -0.00017 0.00004 2.12689 A18 2.02995 -0.00001 -0.00002 -0.00003 -0.00005 2.02990 A19 2.12676 -0.00003 0.00001 -0.00016 -0.00015 2.12661 A20 2.12712 -0.00004 0.00005 -0.00016 -0.00011 2.12701 A21 2.02930 0.00006 -0.00006 0.00032 0.00026 2.02957 A22 2.18129 -0.00002 -0.00015 0.00001 -0.00014 2.18116 A23 2.01273 0.00000 0.00017 -0.00003 0.00014 2.01286 A24 2.08916 0.00001 -0.00002 0.00002 0.00000 2.08916 D1 1.12306 -0.00004 -0.00251 -0.00203 -0.00454 1.11852 D2 -3.05627 0.00002 -0.00174 -0.00111 -0.00285 -3.05913 D3 -1.01545 0.00006 -0.00186 -0.00078 -0.00263 -1.01808 D4 -3.05282 -0.00013 -0.00267 -0.00249 -0.00516 -3.05799 D5 -0.94897 -0.00007 -0.00190 -0.00157 -0.00347 -0.95244 D6 1.09186 -0.00003 -0.00202 -0.00124 -0.00325 1.08861 D7 -1.01380 0.00004 -0.00270 -0.00073 -0.00343 -1.01723 D8 1.09005 0.00010 -0.00194 0.00019 -0.00174 1.08831 D9 3.13088 0.00014 -0.00205 0.00052 -0.00152 3.12936 D10 -2.14586 -0.00004 -0.00969 -0.00879 -0.01848 -2.16434 D11 0.99471 -0.00002 -0.00892 -0.00752 -0.01644 0.97827 D12 2.04077 -0.00006 -0.00988 -0.00898 -0.01886 2.02191 D13 -1.10185 -0.00004 -0.00911 -0.00771 -0.01681 -1.11866 D14 -0.01464 -0.00002 -0.00989 -0.00851 -0.01840 -0.03303 D15 3.12593 0.00000 -0.00911 -0.00724 -0.01635 3.10958 D16 -2.14830 0.00003 -0.00463 -0.00621 -0.01084 -2.15914 D17 0.99452 0.00001 -0.00441 -0.00586 -0.01027 0.98426 D18 2.04091 -0.00007 -0.00588 -0.00674 -0.01262 2.02829 D19 -1.09946 -0.00009 -0.00566 -0.00639 -0.01205 -1.11150 D20 -0.01473 -0.00004 -0.00571 -0.00656 -0.01227 -0.02700 D21 3.12809 -0.00006 -0.00549 -0.00621 -0.01170 3.11639 D22 -3.13940 0.00000 -0.00077 0.00313 0.00237 -3.13703 D23 0.00598 -0.00004 0.00120 -0.00224 -0.00104 0.00494 D24 0.00091 0.00002 -0.00099 0.00277 0.00177 0.00269 D25 -3.13690 -0.00001 0.00097 -0.00261 -0.00164 -3.13853 D26 -3.14141 0.00005 0.00119 0.00169 0.00288 -3.13853 D27 0.00125 0.00002 0.00038 0.00037 0.00075 0.00200 D28 0.00224 0.00008 0.00081 0.00304 0.00385 0.00608 D29 -3.13829 0.00006 0.00000 0.00172 0.00172 -3.13657 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.036531 0.001800 NO RMS Displacement 0.012179 0.001200 NO Predicted change in Energy=-4.746194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663135 -0.901095 -0.467854 2 6 0 -0.703359 -0.948417 0.263838 3 6 0 -1.342858 0.413943 0.357596 4 6 0 -1.714821 0.998218 1.476117 5 6 0 2.338170 0.944293 -0.206959 6 6 0 1.681920 -0.083908 0.286035 7 1 0 1.028321 -1.919092 -0.576990 8 1 0 -1.361886 -1.617290 -0.284789 9 1 0 -1.492764 0.917329 -0.582622 10 1 0 -2.170163 1.970064 1.482879 11 1 0 3.056244 1.489703 0.375152 12 1 0 1.861326 -0.394228 1.301452 13 1 0 -0.569851 -1.365148 1.256476 14 1 0 0.526973 -0.495720 -1.465060 15 1 0 2.183160 1.286460 -1.213766 16 1 0 -1.579315 0.529150 2.433412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550780 0.000000 3 C 2.536671 1.507904 0.000000 4 C 3.611244 2.506404 1.315608 0.000000 5 C 2.505846 3.613157 3.761644 4.388894 0.000000 6 C 1.508001 2.537208 3.066310 3.758342 1.315638 7 H 1.087010 2.155903 3.455285 4.500086 3.170426 8 H 2.155727 1.087216 2.130475 3.172733 4.500909 9 H 2.822718 2.195601 1.076977 2.072260 3.849404 10 H 4.480679 3.486417 2.090983 1.073250 4.922685 11 H 3.486194 4.482347 4.528760 4.921051 1.073292 12 H 2.196138 2.821592 3.436685 3.841646 2.072274 13 H 2.170003 1.084813 2.137917 2.635280 3.991459 14 H 1.085029 2.169733 2.765110 3.988486 2.633798 15 H 2.766271 3.938271 3.957685 4.744766 1.074601 16 H 3.935927 2.767228 2.092414 1.074616 4.742424 6 7 8 9 10 6 C 0.000000 7 H 2.130705 0.000000 8 H 3.455699 2.426841 0.000000 9 H 3.440299 3.794890 2.555411 0.000000 10 H 4.526564 5.440487 4.080081 2.415246 0.000000 11 H 2.091163 4.079085 5.441397 4.683847 5.364060 12 H 1.076827 2.558838 3.794883 4.064461 4.677147 13 H 2.766550 2.494515 1.751112 3.073069 3.706197 14 H 2.137715 1.751002 2.493742 2.618157 4.695209 15 H 2.092499 3.466223 4.675694 3.747935 5.166298 16 H 3.952558 4.675059 3.470316 3.042143 1.824513 11 12 13 14 15 11 H 0.000000 12 H 2.415587 0.000000 13 H 4.698454 2.618268 0.000000 14 H 3.704794 3.073172 3.060341 0.000000 15 H 1.824348 3.042139 4.551064 2.445868 0.000000 16 H 5.162122 3.737910 2.447971 4.548065 5.294491 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 0.760234 1.074371 0.149107 2 6 0 -0.761347 1.074873 -0.150409 3 6 0 -1.460540 -0.109284 0.468196 4 6 0 -2.184801 -0.987695 -0.191096 5 6 0 2.187329 -0.984952 0.192126 6 6 0 1.459229 -0.110603 -0.468395 7 1 0 1.187624 1.991267 -0.248676 8 1 0 -1.187853 1.992161 0.247981 9 1 0 -1.337053 -0.211504 1.533176 10 1 0 -2.664284 -1.811021 0.302964 11 1 0 2.665806 -1.810219 -0.299759 12 1 0 1.331796 -0.217626 -1.532286 13 1 0 -0.920514 1.081241 -1.223463 14 1 0 0.918807 1.080510 1.222469 15 1 0 2.333841 -0.914216 1.254339 16 1 0 -2.328801 -0.920848 -1.253920 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7432567 2.1872777 1.7841427 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7462283743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.691665961 A.U. after 10 cycles Convg = 0.1614D-08 -V/T = 2.0018 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 -0.000077059 -0.000120389 -0.000167629 2 6 -0.000050769 -0.000230998 -0.000157124 3 6 -0.000152929 0.000180653 -0.000259113 4 6 -0.000154626 -0.000161841 0.000075660 5 6 0.000031419 0.000058643 -0.000020851 6 6 0.000083857 0.000033128 0.000093897 7 1 0.000055093 0.000040371 0.000007683 8 1 0.000033759 0.000111939 0.000147423 9 1 0.000062474 0.000009704 0.000094265 10 1 0.000075842 0.000056740 0.000015221 11 1 -0.000010210 -0.000012322 0.000017136 12 1 -0.000004743 -0.000005696 0.000000830 13 1 0.000051579 0.000014362 0.000098236 14 1 0.000007618 0.000004731 0.000057303 15 1 -0.000011072 -0.000020190 0.000000401 16 1 0.000059768 0.000041166 -0.000003337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259113 RMS 0.000092922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000168941 RMS 0.000055087 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.78D-06 DEPred=-4.75D-06 R= 1.22D+00 SS= 1.41D+00 RLast= 5.32D-02 DXNew= 6.9886D-01 1.5952D-01 Trust test= 1.22D+00 RLast= 5.32D-02 DXMaxT set to 4.16D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00153 0.00283 0.00653 0.01722 0.01989 Eigenvalues --- 0.03180 0.03197 0.03268 0.03991 0.04131 Eigenvalues --- 0.04559 0.05424 0.05462 0.09259 0.09810 Eigenvalues --- 0.12762 0.13500 0.15992 0.15998 0.16000 Eigenvalues --- 0.16004 0.16007 0.16138 0.21643 0.22024 Eigenvalues --- 0.22616 0.23096 0.28019 0.31364 0.32072 Eigenvalues --- 0.35188 0.35332 0.35550 0.36335 0.36452 Eigenvalues --- 0.36668 0.36684 0.36746 0.36800 0.37062 Eigenvalues --- 0.62841 0.62987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-5.18556936D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07449 0.03808 -0.32858 0.17985 0.03616 Iteration 1 RMS(Cart)= 0.00144029 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93055 0.00007 0.00029 -0.00011 0.00019 2.93073 R2 2.84971 0.00014 0.00001 0.00054 0.00055 2.85026 R3 2.05415 -0.00002 0.00005 -0.00013 -0.00008 2.05407 R4 2.05041 -0.00005 -0.00014 -0.00003 -0.00017 2.05024 R5 2.84952 0.00016 0.00018 0.00043 0.00061 2.85014 R6 2.05454 -0.00016 -0.00054 0.00003 -0.00051 2.05404 R7 2.05000 0.00009 0.00051 -0.00024 0.00028 2.05028 R8 2.48614 0.00005 0.00009 0.00001 0.00010 2.48624 R9 2.03519 -0.00009 -0.00028 0.00001 -0.00027 2.03492 R10 2.02815 0.00002 0.00005 0.00002 0.00007 2.02822 R11 2.03073 -0.00001 0.00001 -0.00007 -0.00006 2.03067 R12 2.48620 0.00003 0.00010 -0.00006 0.00005 2.48624 R13 2.02823 0.00000 0.00001 -0.00002 -0.00001 2.02822 R14 2.03070 -0.00001 -0.00001 -0.00001 -0.00002 2.03068 R15 2.03491 0.00000 0.00004 -0.00005 -0.00001 2.03490 A1 1.95623 -0.00008 -0.00037 -0.00026 -0.00064 1.95560 A2 1.89107 0.00008 0.00050 0.00014 0.00064 1.89170 A3 1.91182 0.00001 0.00011 0.00004 0.00015 1.91197 A4 1.90786 -0.00003 -0.00057 0.00024 -0.00034 1.90753 A5 1.91961 0.00003 -0.00003 0.00001 -0.00002 1.91959 A6 1.87525 -0.00001 0.00041 -0.00016 0.00026 1.87551 A7 1.95570 -0.00001 -0.00004 -0.00030 -0.00033 1.95537 A8 1.89063 0.00008 0.00094 0.00021 0.00115 1.89178 A9 1.91241 -0.00003 -0.00064 0.00015 -0.00048 1.91193 A10 1.90745 -0.00004 0.00013 0.00009 0.00022 1.90768 A11 1.92024 0.00000 -0.00035 -0.00026 -0.00060 1.91964 A12 1.87543 0.00000 -0.00003 0.00012 0.00008 1.87552 A13 2.18219 -0.00017 -0.00068 -0.00020 -0.00087 2.18133 A14 2.01201 0.00011 0.00046 0.00020 0.00066 2.01268 A15 2.08897 0.00006 0.00020 0.00000 0.00021 2.08918 A16 2.12640 0.00001 -0.00007 0.00014 0.00007 2.12647 A17 2.12689 0.00000 0.00011 -0.00011 0.00000 2.12688 A18 2.02990 -0.00001 -0.00004 -0.00003 -0.00007 2.02983 A19 2.12661 -0.00002 -0.00005 -0.00005 -0.00011 2.12650 A20 2.12701 -0.00001 -0.00007 -0.00005 -0.00012 2.12689 A21 2.02957 0.00003 0.00012 0.00010 0.00023 2.02979 A22 2.18116 0.00001 -0.00006 0.00017 0.00011 2.18127 A23 2.01286 -0.00001 0.00003 -0.00013 -0.00010 2.01276 A24 2.08916 0.00000 0.00003 -0.00004 -0.00001 2.08915 D1 1.11852 0.00000 0.00309 -0.00118 0.00191 1.12042 D2 -3.05913 0.00001 0.00386 -0.00111 0.00274 -3.05638 D3 -1.01808 0.00004 0.00399 -0.00076 0.00323 -1.01485 D4 -3.05799 -0.00003 0.00247 -0.00096 0.00151 -3.05647 D5 -0.95244 -0.00003 0.00324 -0.00089 0.00235 -0.95009 D6 1.08861 0.00000 0.00337 -0.00054 0.00284 1.09144 D7 -1.01723 0.00001 0.00331 -0.00105 0.00226 -1.01497 D8 1.08831 0.00002 0.00408 -0.00098 0.00310 1.09141 D9 3.12936 0.00005 0.00421 -0.00063 0.00359 3.13294 D10 -2.16434 0.00002 0.00003 0.00037 0.00040 -2.16394 D11 0.97827 0.00001 0.00045 -0.00040 0.00005 0.97832 D12 2.02191 -0.00001 0.00003 0.00020 0.00024 2.02215 D13 -1.11866 -0.00001 0.00045 -0.00057 -0.00011 -1.11877 D14 -0.03303 0.00000 -0.00011 0.00025 0.00014 -0.03289 D15 3.10958 -0.00001 0.00032 -0.00052 -0.00021 3.10937 D16 -2.15914 0.00005 0.00044 -0.00100 -0.00056 -2.15970 D17 0.98426 0.00001 -0.00080 -0.00120 -0.00199 0.98226 D18 2.02829 -0.00003 -0.00081 -0.00114 -0.00195 2.02634 D19 -1.11150 -0.00007 -0.00205 -0.00133 -0.00338 -1.11488 D20 -0.02700 0.00000 -0.00064 -0.00119 -0.00183 -0.02883 D21 3.11639 -0.00004 -0.00188 -0.00138 -0.00326 3.11313 D22 -3.13703 -0.00010 -0.00193 -0.00037 -0.00231 -3.13934 D23 0.00494 0.00004 0.00004 0.00051 0.00055 0.00549 D24 0.00269 -0.00006 -0.00065 -0.00017 -0.00082 0.00187 D25 -3.13853 0.00008 0.00133 0.00071 0.00204 -3.13649 D26 -3.13853 -0.00001 0.00047 -0.00069 -0.00023 -3.13876 D27 0.00200 0.00000 0.00003 0.00011 0.00014 0.00214 D28 0.00608 -0.00001 0.00068 -0.00092 -0.00024 0.00585 D29 -3.13657 0.00000 0.00024 -0.00011 0.00013 -3.13644 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.005188 0.001800 NO RMS Displacement 0.001440 0.001200 NO Predicted change in Energy=-8.386251D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662775 -0.901276 -0.468653 2 6 0 -0.703295 -0.948763 0.264027 3 6 0 -1.343382 0.413761 0.356602 4 6 0 -1.715087 0.998068 1.475255 5 6 0 2.337687 0.944473 -0.206108 6 6 0 1.681840 -0.084497 0.285882 7 1 0 1.028382 -1.918982 -0.578684 8 1 0 -1.362208 -1.618910 -0.282043 9 1 0 -1.492555 0.917298 -0.583488 10 1 0 -2.168945 1.970647 1.482330 11 1 0 3.055657 1.489410 0.376563 12 1 0 1.861430 -0.395778 1.300970 13 1 0 -0.568108 -1.363265 1.257532 14 1 0 0.526226 -0.494922 -1.465308 15 1 0 2.182320 1.287582 -1.212527 16 1 0 -1.578504 0.529416 2.432563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550878 0.000000 3 C 2.536737 1.508229 0.000000 4 C 3.611165 2.506181 1.315661 0.000000 5 C 2.506202 3.612885 3.761458 4.388033 0.000000 6 C 1.508292 2.536987 3.066796 3.758413 1.315663 7 H 1.086969 2.156430 3.455679 4.500496 3.170562 8 H 2.156474 1.086949 2.130722 3.171938 4.501769 9 H 2.822383 2.196223 1.076834 2.072310 3.848884 10 H 4.480280 3.486452 2.091103 1.073288 4.920730 11 H 3.486496 4.481860 4.528683 4.920217 1.073286 12 H 2.196330 2.821144 3.437732 3.842480 2.072287 13 H 2.169844 1.084960 2.137884 2.634171 3.988927 14 H 1.084938 2.169860 2.764145 3.987407 2.634167 15 H 2.766489 3.938048 3.956805 4.743182 1.074589 16 H 3.935386 2.766505 2.092432 1.074582 4.740401 6 7 8 9 10 6 C 0.000000 7 H 2.130685 0.000000 8 H 3.455893 2.427542 0.000000 9 H 3.440375 3.794684 2.557383 0.000000 10 H 4.525887 5.440578 4.080289 2.415503 0.000000 11 H 2.091119 4.079152 5.441778 4.683507 5.361975 12 H 1.076824 2.558753 3.793919 4.065041 4.677262 13 H 2.764348 2.495855 1.751069 3.073260 3.705156 14 H 2.137887 1.751059 2.495926 2.616763 4.693778 15 H 2.092441 3.466321 4.677304 3.746666 5.163559 16 H 3.951578 4.675266 3.468598 3.042105 1.824475 11 12 13 14 15 11 H 0.000000 12 H 2.415500 0.000000 13 H 4.695268 2.615449 0.000000 14 H 3.705143 3.073254 3.060301 0.000000 15 H 1.824461 3.042094 4.548960 2.446194 0.000000 16 H 5.159862 3.737597 2.446188 4.546708 5.292003 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 0.760130 1.074700 0.149985 2 6 0 -0.761264 1.074846 -0.150986 3 6 0 -1.460737 -0.109060 0.468577 4 6 0 -2.184551 -0.987576 -0.191170 5 6 0 2.186729 -0.985423 0.191894 6 6 0 1.459466 -0.110060 -0.468254 7 1 0 1.188217 1.991654 -0.246800 8 1 0 -1.189040 1.992380 0.244737 9 1 0 -1.336874 -0.211681 1.533330 10 1 0 -2.662822 -1.812014 0.302294 11 1 0 2.665150 -1.810353 -0.300597 12 1 0 1.332643 -0.216013 -1.532321 13 1 0 -0.918920 1.078682 -1.224423 14 1 0 0.917833 1.079706 1.223388 15 1 0 2.332450 -0.915731 1.254274 16 1 0 -2.327272 -0.921193 -1.254162 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7415259 2.1877151 1.7843980 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7438001713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687320. SCF Done: E(RHF) = -231.691666943 A.U. after 8 cycles Convg = 0.5646D-08 -V/T = 2.0018 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 -0.000020771 -0.000023874 -0.000011694 2 6 0.000039830 -0.000024047 0.000020734 3 6 -0.000022461 0.000039489 -0.000003308 4 6 0.000010812 -0.000004031 -0.000004443 5 6 -0.000007198 -0.000006717 -0.000010039 6 6 0.000002620 0.000027566 0.000010985 7 1 0.000004404 0.000004336 0.000006304 8 1 -0.000003617 0.000007756 -0.000003292 9 1 0.000004827 -0.000004405 -0.000000287 10 1 -0.000004047 -0.000005662 0.000000676 11 1 -0.000003683 -0.000001325 0.000002654 12 1 0.000000597 -0.000018891 -0.000002891 13 1 -0.000000619 0.000011045 -0.000005274 14 1 0.000005263 0.000004761 -0.000003232 15 1 0.000002760 -0.000001105 -0.000001959 16 1 -0.000008716 -0.000004896 0.000005065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039830 RMS 0.000012939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026685 RMS 0.000007478 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= -9.83D-07 DEPred=-8.39D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.07D-02 DXMaxT set to 4.16D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00151 0.00281 0.00604 0.01729 0.01986 Eigenvalues --- 0.03188 0.03198 0.03275 0.04115 0.04342 Eigenvalues --- 0.04699 0.05361 0.05446 0.09250 0.09537 Eigenvalues --- 0.12759 0.13759 0.15910 0.15999 0.16000 Eigenvalues --- 0.16005 0.16068 0.16111 0.20572 0.22033 Eigenvalues --- 0.22714 0.22944 0.27856 0.30570 0.32181 Eigenvalues --- 0.35139 0.35276 0.35597 0.36330 0.36414 Eigenvalues --- 0.36657 0.36674 0.36717 0.36814 0.36859 Eigenvalues --- 0.62834 0.63127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.19634609D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96071 0.08424 -0.04080 -0.01523 0.01108 Iteration 1 RMS(Cart)= 0.00087450 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93073 -0.00001 0.00000 -0.00005 -0.00005 2.93068 R2 2.85026 0.00000 -0.00002 0.00004 0.00002 2.85028 R3 2.05407 0.00000 0.00001 -0.00002 -0.00001 2.05406 R4 2.05024 0.00000 0.00000 0.00001 0.00000 2.05024 R5 2.85014 0.00003 0.00002 0.00009 0.00011 2.85025 R6 2.05404 0.00000 -0.00004 0.00002 -0.00002 2.05401 R7 2.05028 -0.00001 0.00005 -0.00006 -0.00001 2.05027 R8 2.48624 0.00000 0.00001 -0.00001 0.00000 2.48624 R9 2.03492 0.00000 -0.00002 0.00000 -0.00002 2.03490 R10 2.02822 0.00000 0.00001 -0.00001 -0.00001 2.02821 R11 2.03067 0.00001 0.00000 0.00002 0.00001 2.03068 R12 2.48624 -0.00001 0.00001 -0.00001 -0.00001 2.48624 R13 2.02822 0.00000 0.00000 -0.00001 0.00000 2.02821 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.03490 0.00000 0.00000 0.00001 0.00001 2.03491 A1 1.95560 -0.00001 -0.00005 -0.00001 -0.00005 1.95554 A2 1.89170 0.00001 0.00005 0.00003 0.00008 1.89178 A3 1.91197 0.00001 0.00007 -0.00002 0.00005 1.91202 A4 1.90753 0.00000 -0.00003 -0.00004 -0.00007 1.90746 A5 1.91959 0.00000 -0.00005 0.00001 -0.00004 1.91955 A6 1.87551 0.00000 0.00001 0.00003 0.00005 1.87556 A7 1.95537 0.00002 -0.00001 0.00009 0.00008 1.95544 A8 1.89178 -0.00001 0.00002 -0.00003 -0.00001 1.89177 A9 1.91193 0.00000 0.00002 0.00003 0.00005 1.91198 A10 1.90768 -0.00001 0.00003 -0.00013 -0.00011 1.90757 A11 1.91964 -0.00001 -0.00003 -0.00003 -0.00006 1.91958 A12 1.87552 0.00001 -0.00002 0.00007 0.00005 1.87557 A13 2.18133 -0.00001 -0.00004 -0.00007 -0.00011 2.18122 A14 2.01268 0.00000 0.00004 -0.00001 0.00003 2.01271 A15 2.08918 0.00001 0.00000 0.00008 0.00008 2.08926 A16 2.12647 0.00000 0.00000 0.00000 0.00000 2.12647 A17 2.12688 0.00000 0.00000 0.00001 0.00001 2.12690 A18 2.02983 0.00000 0.00000 -0.00002 -0.00002 2.02981 A19 2.12650 -0.00001 -0.00001 -0.00003 -0.00004 2.12646 A20 2.12689 0.00000 0.00000 0.00002 0.00002 2.12690 A21 2.02979 0.00000 0.00001 0.00001 0.00002 2.02981 A22 2.18127 -0.00001 -0.00001 -0.00001 -0.00003 2.18124 A23 2.01276 -0.00001 0.00001 -0.00008 -0.00007 2.01269 A24 2.08915 0.00002 0.00000 0.00009 0.00010 2.08925 D1 1.12042 0.00000 -0.00011 0.00002 -0.00009 1.12033 D2 -3.05638 0.00000 -0.00007 -0.00011 -0.00018 -3.05656 D3 -1.01485 0.00000 -0.00008 -0.00003 -0.00010 -1.01495 D4 -3.05647 0.00000 -0.00014 -0.00002 -0.00016 -3.05664 D5 -0.95009 -0.00001 -0.00011 -0.00015 -0.00025 -0.95035 D6 1.09144 0.00000 -0.00011 -0.00007 -0.00018 1.09127 D7 -1.01497 0.00001 -0.00006 0.00002 -0.00003 -1.01501 D8 1.09141 0.00000 -0.00002 -0.00010 -0.00013 1.09128 D9 3.13294 0.00000 -0.00003 -0.00002 -0.00005 3.13290 D10 -2.16394 0.00000 -0.00076 0.00034 -0.00042 -2.16436 D11 0.97832 0.00000 -0.00064 0.00050 -0.00013 0.97819 D12 2.02215 0.00000 -0.00077 0.00034 -0.00043 2.02172 D13 -1.11877 0.00000 -0.00065 0.00050 -0.00015 -1.11892 D14 -0.03289 0.00000 -0.00074 0.00031 -0.00042 -0.03331 D15 3.10937 0.00001 -0.00062 0.00048 -0.00014 3.10923 D16 -2.15970 -0.00001 -0.00039 -0.00109 -0.00149 -2.16119 D17 0.98226 -0.00001 -0.00043 -0.00086 -0.00129 0.98097 D18 2.02634 -0.00001 -0.00042 -0.00102 -0.00145 2.02489 D19 -1.11488 0.00000 -0.00046 -0.00079 -0.00125 -1.11614 D20 -0.02883 0.00000 -0.00040 -0.00101 -0.00141 -0.03024 D21 3.11313 0.00000 -0.00044 -0.00078 -0.00122 3.11192 D22 -3.13934 0.00001 0.00005 0.00014 0.00019 -3.13915 D23 0.00549 -0.00001 -0.00009 0.00003 -0.00006 0.00543 D24 0.00187 0.00000 0.00009 -0.00010 -0.00001 0.00186 D25 -3.13649 -0.00001 -0.00005 -0.00021 -0.00026 -3.13675 D26 -3.13876 0.00000 0.00014 -0.00003 0.00011 -3.13864 D27 0.00214 0.00000 0.00002 -0.00020 -0.00018 0.00195 D28 0.00585 0.00000 0.00021 -0.00012 0.00009 0.00594 D29 -3.13644 -0.00001 0.00009 -0.00029 -0.00021 -3.13665 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004052 0.001800 NO RMS Displacement 0.000874 0.001200 YES Predicted change in Energy=-4.071003D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662833 -0.901207 -0.468625 2 6 0 -0.703104 -0.948480 0.264258 3 6 0 -1.343142 0.414130 0.356877 4 6 0 -1.716036 0.997724 1.475506 5 6 0 2.338167 0.944232 -0.206694 6 6 0 1.682022 -0.084356 0.285687 7 1 0 1.028454 -1.918918 -0.578519 8 1 0 -1.362189 -1.618521 -0.281711 9 1 0 -1.491323 0.918176 -0.583085 10 1 0 -2.169933 1.970281 1.482717 11 1 0 3.056276 1.489167 0.375804 12 1 0 1.861565 -0.395473 1.300837 13 1 0 -0.567867 -1.362919 1.257776 14 1 0 0.526218 -0.494959 -1.465316 15 1 0 2.182939 1.286994 -1.213254 16 1 0 -1.580648 0.528391 2.432657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550850 0.000000 3 C 2.536829 1.508288 0.000000 4 C 3.611731 2.506165 1.315661 0.000000 5 C 2.506192 3.612961 3.761736 4.389672 0.000000 6 C 1.508304 2.536927 3.066786 3.759437 1.315659 7 H 1.086964 2.156459 3.455799 4.500894 3.170368 8 H 2.156430 1.086936 2.130687 3.171396 4.501774 9 H 2.821993 2.196289 1.076823 2.072346 3.848031 10 H 4.480819 3.486458 2.091101 1.073285 4.922382 11 H 3.486476 4.481908 4.528901 4.921974 1.073284 12 H 2.196297 2.820964 3.437537 3.843271 2.072344 13 H 2.169853 1.084955 2.137890 2.634072 3.989067 14 H 1.084940 2.169870 2.764297 3.988012 2.634116 15 H 2.766481 3.938227 3.957329 4.745009 1.074591 16 H 3.936292 2.766440 2.092446 1.074589 4.743017 6 7 8 9 10 6 C 0.000000 7 H 2.130639 0.000000 8 H 3.455840 2.427655 0.000000 9 H 3.439471 3.794523 2.557799 0.000000 10 H 4.526805 5.440978 4.079847 2.415569 0.000000 11 H 2.091092 4.078950 5.441772 4.682538 5.363766 12 H 1.076828 2.558698 3.793797 4.064074 4.677910 13 H 2.764360 2.495868 1.751085 3.073261 3.705055 14 H 2.137871 1.751088 2.495875 2.616439 4.694415 15 H 2.092449 3.466063 4.677363 3.746111 5.165523 16 H 3.953474 4.675887 3.467672 3.042139 1.824469 11 12 13 14 15 11 H 0.000000 12 H 2.415551 0.000000 13 H 4.695390 2.615329 0.000000 14 H 3.705088 3.073215 3.060328 0.000000 15 H 1.824472 3.042142 4.549172 2.446144 0.000000 16 H 5.162829 3.739435 2.446043 4.547563 5.294595 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 0.760301 1.074532 0.150059 2 6 0 -0.761087 1.074622 -0.150799 3 6 0 -1.460566 -0.109431 0.468621 4 6 0 -2.185677 -0.986877 -0.191125 5 6 0 2.187274 -0.985327 0.191638 6 6 0 1.459585 -0.110192 -0.468336 7 1 0 1.188401 1.991469 -0.246738 8 1 0 -1.188894 1.992019 0.245171 9 1 0 -1.335667 -0.212951 1.533154 10 1 0 -2.664042 -1.811380 0.302132 11 1 0 2.665708 -1.810170 -0.300980 12 1 0 1.332509 -0.216083 -1.532383 13 1 0 -0.918873 1.078619 -1.224212 14 1 0 0.918129 1.079427 1.223446 15 1 0 2.333365 -0.915516 1.253960 16 1 0 -2.329617 -0.919392 -1.253890 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7440733 2.1867181 1.7839511 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7375409102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687320. SCF Done: E(RHF) = -231.691666992 A.U. after 8 cycles Convg = 0.4699D-08 -V/T = 2.0018 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 -0.000010373 -0.000001024 0.000005513 2 6 0.000018365 -0.000000609 0.000002662 3 6 -0.000000431 0.000005039 0.000012452 4 6 -0.000006112 -0.000002273 -0.000005298 5 6 -0.000004528 -0.000000967 0.000002206 6 6 0.000009669 0.000001547 -0.000004112 7 1 -0.000004701 -0.000000777 0.000002672 8 1 -0.000008675 -0.000006426 -0.000004646 9 1 0.000007585 0.000001975 -0.000002532 10 1 -0.000003557 -0.000001679 0.000000586 11 1 -0.000000546 0.000002554 0.000000209 12 1 -0.000000661 -0.000001784 -0.000001465 13 1 -0.000000316 0.000004601 -0.000006422 14 1 0.000000878 -0.000001867 -0.000003135 15 1 -0.000000217 0.000000146 0.000001119 16 1 0.000003618 0.000001544 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018365 RMS 0.000005066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011555 RMS 0.000003130 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.86D-08 DEPred=-4.07D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.48D-03 DXMaxT set to 4.16D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00139 0.00297 0.00356 0.01851 0.01975 Eigenvalues --- 0.03181 0.03271 0.03379 0.04122 0.04342 Eigenvalues --- 0.04777 0.05431 0.05508 0.09222 0.09779 Eigenvalues --- 0.12784 0.13684 0.15942 0.15982 0.16000 Eigenvalues --- 0.16004 0.16092 0.16191 0.21262 0.22077 Eigenvalues --- 0.22780 0.23112 0.27854 0.30673 0.32245 Eigenvalues --- 0.35165 0.35388 0.35564 0.36330 0.36513 Eigenvalues --- 0.36666 0.36696 0.36806 0.36853 0.37362 Eigenvalues --- 0.62840 0.63005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.84729733D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.50059 -0.48737 -0.02568 0.01225 0.00021 Iteration 1 RMS(Cart)= 0.00072788 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93068 -0.00001 -0.00002 -0.00005 -0.00006 2.93062 R2 2.85028 0.00000 0.00002 0.00001 0.00003 2.85031 R3 2.05406 0.00000 -0.00001 0.00000 -0.00001 2.05406 R4 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R5 2.85025 0.00000 0.00006 0.00002 0.00007 2.85033 R6 2.05401 0.00001 -0.00001 0.00002 0.00002 2.05403 R7 2.05027 -0.00001 -0.00001 0.00000 -0.00002 2.05025 R8 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R9 2.03490 0.00000 -0.00001 0.00000 -0.00001 2.03489 R10 2.02821 0.00000 0.00000 0.00001 0.00000 2.02822 R11 2.03068 0.00000 0.00001 0.00000 0.00000 2.03068 R12 2.48624 0.00000 0.00000 0.00000 -0.00001 2.48623 R13 2.02821 0.00000 0.00000 0.00001 0.00000 2.02821 R14 2.03068 0.00000 0.00000 -0.00001 0.00000 2.03068 R15 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 A1 1.95554 0.00000 -0.00002 -0.00001 -0.00003 1.95551 A2 1.89178 0.00000 0.00003 -0.00002 0.00001 1.89179 A3 1.91202 0.00000 0.00001 0.00001 0.00002 1.91203 A4 1.90746 0.00000 -0.00003 0.00004 0.00000 1.90746 A5 1.91955 0.00000 -0.00001 -0.00001 -0.00002 1.91953 A6 1.87556 0.00000 0.00002 0.00000 0.00002 1.87558 A7 1.95544 0.00000 0.00004 0.00000 0.00004 1.95549 A8 1.89177 0.00000 -0.00001 0.00001 0.00001 1.89177 A9 1.91198 0.00000 0.00002 0.00002 0.00004 1.91202 A10 1.90757 0.00000 -0.00006 0.00001 -0.00005 1.90752 A11 1.91958 0.00000 -0.00002 -0.00003 -0.00006 1.91952 A12 1.87557 0.00000 0.00003 -0.00001 0.00002 1.87559 A13 2.18122 0.00000 -0.00005 0.00001 -0.00004 2.18118 A14 2.01271 0.00000 0.00001 -0.00002 -0.00001 2.01270 A15 2.08926 0.00000 0.00004 0.00000 0.00004 2.08930 A16 2.12647 0.00000 0.00000 0.00001 0.00001 2.12649 A17 2.12690 0.00000 0.00001 -0.00001 0.00000 2.12690 A18 2.02981 0.00000 -0.00001 0.00000 -0.00001 2.02980 A19 2.12646 0.00000 -0.00002 0.00002 0.00000 2.12646 A20 2.12690 0.00000 0.00001 -0.00001 0.00000 2.12690 A21 2.02981 0.00000 0.00001 0.00000 0.00001 2.02982 A22 2.18124 0.00000 -0.00001 0.00001 0.00000 2.18124 A23 2.01269 0.00000 -0.00004 -0.00001 -0.00005 2.01265 A24 2.08925 0.00000 0.00005 0.00000 0.00005 2.08930 D1 1.12033 0.00000 0.00004 -0.00039 -0.00035 1.11998 D2 -3.05656 0.00000 -0.00001 -0.00037 -0.00039 -3.05695 D3 -1.01495 0.00000 0.00003 -0.00037 -0.00034 -1.01529 D4 -3.05664 0.00000 0.00001 -0.00037 -0.00036 -3.05700 D5 -0.95035 0.00000 -0.00005 -0.00035 -0.00040 -0.95074 D6 1.09127 0.00000 -0.00001 -0.00034 -0.00034 1.09092 D7 -1.01501 0.00000 0.00006 -0.00037 -0.00032 -1.01532 D8 1.09128 0.00000 0.00000 -0.00035 -0.00035 1.09093 D9 3.13290 0.00000 0.00005 -0.00035 -0.00030 3.13260 D10 -2.16436 0.00000 0.00004 0.00049 0.00052 -2.16384 D11 0.97819 0.00000 0.00015 0.00025 0.00040 0.97859 D12 2.02172 0.00000 0.00003 0.00049 0.00052 2.02225 D13 -1.11892 0.00000 0.00014 0.00026 0.00040 -1.11852 D14 -0.03331 0.00000 0.00003 0.00048 0.00051 -0.03281 D15 3.10923 0.00000 0.00014 0.00024 0.00038 3.10962 D16 -2.16119 -0.00001 -0.00061 -0.00074 -0.00135 -2.16254 D17 0.98097 0.00000 -0.00054 -0.00070 -0.00125 0.97972 D18 2.02489 0.00000 -0.00059 -0.00076 -0.00135 2.02354 D19 -1.11614 0.00000 -0.00052 -0.00073 -0.00124 -1.11738 D20 -0.03024 0.00000 -0.00057 -0.00074 -0.00131 -0.03155 D21 3.11192 0.00000 -0.00050 -0.00070 -0.00120 3.11071 D22 -3.13915 0.00000 0.00003 0.00016 0.00019 -3.13896 D23 0.00543 0.00000 -0.00001 0.00020 0.00019 0.00561 D24 0.00186 0.00000 -0.00004 0.00012 0.00008 0.00194 D25 -3.13675 0.00000 -0.00008 0.00016 0.00008 -3.13668 D26 -3.13864 0.00000 0.00002 -0.00017 -0.00015 -3.13879 D27 0.00195 0.00000 -0.00010 0.00008 -0.00002 0.00193 D28 0.00594 0.00000 -0.00001 -0.00003 -0.00004 0.00590 D29 -3.13665 0.00000 -0.00012 0.00021 0.00009 -3.13656 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003176 0.001800 NO RMS Displacement 0.000728 0.001200 YES Predicted change in Energy=-1.913611D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662933 -0.901435 -0.468568 2 6 0 -0.702944 -0.948294 0.264380 3 6 0 -1.342632 0.414520 0.357068 4 6 0 -1.716600 0.997541 1.475634 5 6 0 2.338089 0.944237 -0.207046 6 6 0 1.682244 -0.084468 0.285483 7 1 0 1.028427 -1.919219 -0.578162 8 1 0 -1.362285 -1.618114 -0.281568 9 1 0 -1.489642 0.919122 -0.582773 10 1 0 -2.170327 1.970177 1.482937 11 1 0 3.056199 1.489330 0.375304 12 1 0 1.862020 -0.395573 1.300594 13 1 0 -0.567816 -1.362750 1.257896 14 1 0 0.526348 -0.495446 -1.465371 15 1 0 2.182526 1.286999 -1.213553 16 1 0 -1.582308 0.527634 2.432660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550816 0.000000 3 C 2.536869 1.508328 0.000000 4 C 3.612231 2.506174 1.315658 0.000000 5 C 2.506201 3.612727 3.761187 4.390302 0.000000 6 C 1.508318 2.536881 3.066593 3.760232 1.315656 7 H 1.086960 2.156437 3.455852 4.501194 3.170540 8 H 2.156411 1.086945 2.130691 3.170955 4.501551 9 H 2.821534 2.196316 1.076818 2.072366 3.846209 10 H 4.481282 3.486483 2.091107 1.073286 4.922846 11 H 3.486488 4.481682 4.528274 4.922621 1.073285 12 H 2.196278 2.821042 3.437482 3.844207 2.072369 13 H 2.169846 1.084946 2.137877 2.634025 3.989051 14 H 1.084942 2.169855 2.764490 3.988651 2.634098 15 H 2.766480 3.937862 3.956616 4.745387 1.074589 16 H 3.937063 2.766420 2.092444 1.074590 4.744588 6 7 8 9 10 6 C 0.000000 7 H 2.130651 0.000000 8 H 3.455833 2.427785 0.000000 9 H 3.438303 3.794322 2.558224 0.000000 10 H 4.527446 5.441283 4.079491 2.415617 0.000000 11 H 2.091090 4.079113 5.441571 4.680569 5.364200 12 H 1.076827 2.558534 3.793941 4.063144 4.678659 13 H 2.764482 2.495748 1.751098 3.073234 3.705008 14 H 2.137870 1.751101 2.495738 2.616142 4.695090 15 H 2.092442 3.466339 4.676961 3.744067 5.165764 16 H 3.955040 4.676332 3.466941 3.042151 1.824464 11 12 13 14 15 11 H 0.000000 12 H 2.415592 0.000000 13 H 4.695403 2.615599 0.000000 14 H 3.705073 3.073200 3.060326 0.000000 15 H 1.824474 3.042155 4.549023 2.446109 0.000000 16 H 5.164623 3.741294 2.445979 4.548381 5.295798 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 0.760549 1.074540 0.150143 2 6 0 -0.760856 1.074565 -0.150449 3 6 0 -1.460160 -0.109832 0.468606 4 6 0 -2.186470 -0.986229 -0.191212 5 6 0 2.187127 -0.985609 0.191409 6 6 0 1.459753 -0.110139 -0.468461 7 1 0 1.188547 1.991510 -0.246675 8 1 0 -1.188723 1.991741 0.245996 9 1 0 -1.334104 -0.214450 1.532891 10 1 0 -2.664786 -1.810939 0.301748 11 1 0 2.665405 -1.810471 -0.301331 12 1 0 1.332768 -0.215710 -1.532550 13 1 0 -0.918869 1.078959 -1.223817 14 1 0 0.918578 1.079345 1.223504 15 1 0 2.333020 -0.916122 1.253778 16 1 0 -2.331499 -0.917637 -1.253759 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7449567 2.1864274 1.7838179 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7362267484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687320. SCF Done: E(RHF) = -231.691667017 A.U. after 8 cycles Convg = 0.4854D-08 -V/T = 2.0018 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 0.000007037 0.000008445 0.000006543 2 6 -0.000002451 0.000016929 -0.000000862 3 6 0.000009097 -0.000014626 0.000010935 4 6 -0.000005109 0.000002858 -0.000003024 5 6 -0.000006108 0.000005391 0.000007500 6 6 -0.000003157 -0.000008236 -0.000003521 7 1 -0.000004979 -0.000001760 -0.000001176 8 1 -0.000004732 -0.000006457 -0.000001545 9 1 0.000000868 0.000003301 -0.000003464 10 1 -0.000000872 -0.000000684 -0.000000795 11 1 0.000001321 0.000000341 -0.000001926 12 1 0.000004770 0.000001825 -0.000001085 13 1 0.000000742 -0.000002442 -0.000003076 14 1 -0.000001293 -0.000003783 -0.000002321 15 1 0.000003079 -0.000001667 -0.000001659 16 1 0.000001787 0.000000564 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016929 RMS 0.000005283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010015 RMS 0.000002726 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.49D-08 DEPred=-1.91D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.53D-03 DXMaxT set to 4.16D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00152 0.00217 0.00289 0.01844 0.01975 Eigenvalues --- 0.03190 0.03275 0.03461 0.04127 0.04386 Eigenvalues --- 0.04812 0.05451 0.05635 0.09243 0.09827 Eigenvalues --- 0.12801 0.13674 0.15965 0.16000 0.16002 Eigenvalues --- 0.16018 0.16092 0.16607 0.21461 0.22052 Eigenvalues --- 0.22792 0.24006 0.27870 0.31450 0.32666 Eigenvalues --- 0.35162 0.35463 0.35653 0.36329 0.36517 Eigenvalues --- 0.36668 0.36691 0.36807 0.36866 0.37028 Eigenvalues --- 0.62833 0.63039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.39091492D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.34324 -0.28308 -0.06713 -0.01186 0.01883 Iteration 1 RMS(Cart)= 0.00037221 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93062 0.00000 -0.00002 0.00001 -0.00001 2.93061 R2 2.85031 0.00000 0.00000 -0.00001 -0.00001 2.85030 R3 2.05406 0.00000 -0.00001 0.00000 0.00000 2.05405 R4 2.05024 0.00000 0.00001 0.00000 0.00000 2.05025 R5 2.85033 -0.00001 0.00001 -0.00003 -0.00001 2.85031 R6 2.05403 0.00001 0.00003 0.00000 0.00002 2.05405 R7 2.05025 0.00000 -0.00003 0.00002 -0.00001 2.05024 R8 2.48623 0.00000 -0.00001 0.00000 0.00000 2.48623 R9 2.03489 0.00000 0.00001 0.00000 0.00001 2.03490 R10 2.02822 0.00000 0.00000 0.00000 0.00000 2.02822 R11 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R12 2.48623 0.00000 -0.00001 0.00000 0.00000 2.48623 R13 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 A1 1.95551 0.00000 0.00001 -0.00001 0.00000 1.95551 A2 1.89179 0.00000 -0.00002 -0.00001 -0.00003 1.89176 A3 1.91203 0.00000 -0.00001 0.00000 -0.00001 1.91202 A4 1.90746 0.00000 0.00001 0.00003 0.00003 1.90749 A5 1.91953 0.00000 0.00001 0.00002 0.00002 1.91955 A6 1.87558 0.00000 0.00000 -0.00002 -0.00002 1.87556 A7 1.95549 0.00000 0.00004 -0.00001 0.00003 1.95552 A8 1.89177 0.00000 -0.00003 0.00002 -0.00001 1.89176 A9 1.91202 0.00000 0.00002 -0.00001 0.00001 1.91203 A10 1.90752 0.00000 -0.00005 0.00002 -0.00003 1.90749 A11 1.91952 0.00000 0.00000 0.00002 0.00002 1.91954 A12 1.87559 0.00000 0.00002 -0.00004 -0.00002 1.87556 A13 2.18118 0.00001 0.00001 0.00003 0.00003 2.18122 A14 2.01270 0.00000 -0.00002 0.00000 -0.00002 2.01268 A15 2.08930 -0.00001 0.00002 -0.00003 -0.00001 2.08929 A16 2.12649 0.00000 0.00000 0.00000 0.00000 2.12649 A17 2.12690 0.00000 0.00000 0.00000 0.00000 2.12689 A18 2.02980 0.00000 0.00000 0.00001 0.00000 2.02980 A19 2.12646 0.00000 0.00000 0.00001 0.00001 2.12648 A20 2.12690 0.00000 0.00000 -0.00001 0.00000 2.12689 A21 2.02982 0.00000 0.00000 -0.00001 -0.00001 2.02981 A22 2.18124 0.00000 0.00000 0.00000 0.00000 2.18124 A23 2.01265 0.00000 -0.00002 0.00004 0.00002 2.01266 A24 2.08930 0.00000 0.00002 -0.00004 -0.00001 2.08928 D1 1.11998 0.00000 -0.00005 0.00010 0.00005 1.12003 D2 -3.05695 0.00000 -0.00011 0.00014 0.00003 -3.05692 D3 -1.01529 0.00000 -0.00009 0.00009 0.00000 -1.01529 D4 -3.05700 0.00000 -0.00005 0.00012 0.00007 -3.05692 D5 -0.95074 0.00000 -0.00010 0.00015 0.00005 -0.95069 D6 1.09092 0.00000 -0.00009 0.00011 0.00002 1.09094 D7 -1.01532 0.00000 -0.00006 0.00009 0.00003 -1.01530 D8 1.09093 0.00000 -0.00012 0.00012 0.00000 1.09093 D9 3.13260 0.00000 -0.00010 0.00007 -0.00003 3.13257 D10 -2.16384 0.00000 0.00050 0.00015 0.00065 -2.16319 D11 0.97859 0.00000 0.00044 0.00016 0.00060 0.97919 D12 2.02225 0.00000 0.00051 0.00015 0.00066 2.02290 D13 -1.11852 0.00000 0.00045 0.00017 0.00061 -1.11790 D14 -0.03281 0.00000 0.00049 0.00016 0.00065 -0.03216 D15 3.10962 0.00000 0.00043 0.00017 0.00061 3.11022 D16 -2.16254 0.00000 -0.00035 -0.00020 -0.00054 -2.16308 D17 0.97972 0.00000 -0.00030 -0.00017 -0.00047 0.97926 D18 2.02354 0.00000 -0.00030 -0.00023 -0.00053 2.02302 D19 -1.11738 0.00000 -0.00025 -0.00020 -0.00045 -1.11783 D20 -0.03155 0.00000 -0.00029 -0.00020 -0.00049 -0.03205 D21 3.11071 0.00000 -0.00024 -0.00017 -0.00042 3.11029 D22 -3.13896 0.00000 0.00005 0.00005 0.00010 -3.13886 D23 0.00561 0.00000 0.00008 0.00003 0.00011 0.00572 D24 0.00194 0.00000 0.00000 0.00002 0.00002 0.00196 D25 -3.13668 0.00000 0.00003 0.00000 0.00003 -3.13665 D26 -3.13879 0.00000 -0.00010 0.00008 -0.00001 -3.13881 D27 0.00193 0.00000 -0.00003 0.00006 0.00003 0.00196 D28 0.00590 0.00000 -0.00008 -0.00008 -0.00016 0.00573 D29 -3.13656 0.00000 -0.00001 -0.00010 -0.00012 -3.13668 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001272 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-5.530822D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0849 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5083 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0849 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3157 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0733 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3157 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0733 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.0424 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.3919 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5515 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.2893 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.981 -DE/DX = 0.0 ! ! A6 A(7,1,14) 107.4627 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0411 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.3907 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.5506 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.2927 -DE/DX = 0.0 ! ! A11 A(3,2,13) 109.9806 -DE/DX = 0.0 ! ! A12 A(8,2,13) 107.4632 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.9725 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.3193 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.7081 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.8388 -DE/DX = 0.0 ! ! A17 A(3,4,16) 121.8621 -DE/DX = 0.0 ! ! A18 A(10,4,16) 116.2988 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.8374 -DE/DX = 0.0 ! ! A20 A(6,5,15) 121.8623 -DE/DX = 0.0 ! ! A21 A(11,5,15) 116.3 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.9758 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.3162 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.7079 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1702 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -175.1504 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -58.1717 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -175.1529 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -54.4735 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 62.5052 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -58.1737 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 62.5058 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) 179.4845 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -123.9786 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 56.069 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 115.8661 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -64.0863 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) -1.8796 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) 178.168 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -123.9044 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 56.134 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 115.9404 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -64.0212 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) -1.8078 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) 178.2307 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.8491 -DE/DX = 0.0 ! ! D23 D(2,3,4,16) 0.3216 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.1109 -DE/DX = 0.0 ! ! D25 D(9,3,4,16) -179.7183 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.8396 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 0.1108 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) 0.3379 -DE/DX = 0.0 ! ! D29 D(15,5,6,12) -179.7117 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662933 -0.901435 -0.468568 2 6 0 -0.702944 -0.948294 0.264380 3 6 0 -1.342632 0.414520 0.357068 4 6 0 -1.716600 0.997541 1.475634 5 6 0 2.338089 0.944237 -0.207046 6 6 0 1.682244 -0.084468 0.285483 7 1 0 1.028427 -1.919219 -0.578162 8 1 0 -1.362285 -1.618114 -0.281568 9 1 0 -1.489642 0.919122 -0.582773 10 1 0 -2.170327 1.970177 1.482937 11 1 0 3.056199 1.489330 0.375304 12 1 0 1.862020 -0.395573 1.300594 13 1 0 -0.567816 -1.362750 1.257896 14 1 0 0.526348 -0.495446 -1.465371 15 1 0 2.182526 1.286999 -1.213553 16 1 0 -1.582308 0.527634 2.432660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550816 0.000000 3 C 2.536869 1.508328 0.000000 4 C 3.612231 2.506174 1.315658 0.000000 5 C 2.506201 3.612727 3.761187 4.390302 0.000000 6 C 1.508318 2.536881 3.066593 3.760232 1.315656 7 H 1.086960 2.156437 3.455852 4.501194 3.170540 8 H 2.156411 1.086945 2.130691 3.170955 4.501551 9 H 2.821534 2.196316 1.076818 2.072366 3.846209 10 H 4.481282 3.486483 2.091107 1.073286 4.922846 11 H 3.486488 4.481682 4.528274 4.922621 1.073285 12 H 2.196278 2.821042 3.437482 3.844207 2.072369 13 H 2.169846 1.084946 2.137877 2.634025 3.989051 14 H 1.084942 2.169855 2.764490 3.988651 2.634098 15 H 2.766480 3.937862 3.956616 4.745387 1.074589 16 H 3.937063 2.766420 2.092444 1.074590 4.744588 6 7 8 9 10 6 C 0.000000 7 H 2.130651 0.000000 8 H 3.455833 2.427785 0.000000 9 H 3.438303 3.794322 2.558224 0.000000 10 H 4.527446 5.441283 4.079491 2.415617 0.000000 11 H 2.091090 4.079113 5.441571 4.680569 5.364200 12 H 1.076827 2.558534 3.793941 4.063144 4.678659 13 H 2.764482 2.495748 1.751098 3.073234 3.705008 14 H 2.137870 1.751101 2.495738 2.616142 4.695090 15 H 2.092442 3.466339 4.676961 3.744067 5.165764 16 H 3.955040 4.676332 3.466941 3.042151 1.824464 11 12 13 14 15 11 H 0.000000 12 H 2.415592 0.000000 13 H 4.695403 2.615599 0.000000 14 H 3.705073 3.073200 3.060326 0.000000 15 H 1.824474 3.042155 4.549023 2.446109 0.000000 16 H 5.164623 3.741294 2.445979 4.548381 5.295798 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 0.760549 1.074540 0.150143 2 6 0 -0.760856 1.074565 -0.150449 3 6 0 -1.460160 -0.109832 0.468606 4 6 0 -2.186470 -0.986229 -0.191212 5 6 0 2.187127 -0.985609 0.191409 6 6 0 1.459753 -0.110139 -0.468461 7 1 0 1.188547 1.991510 -0.246675 8 1 0 -1.188723 1.991741 0.245996 9 1 0 -1.334104 -0.214450 1.532891 10 1 0 -2.664786 -1.810939 0.301748 11 1 0 2.665405 -1.810471 -0.301331 12 1 0 1.332768 -0.215710 -1.532550 13 1 0 -0.918869 1.078959 -1.223817 14 1 0 0.918578 1.079345 1.223504 15 1 0 2.333020 -0.916122 1.253778 16 1 0 -2.331499 -0.917637 -1.253759 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7449567 2.1864274 1.7838179 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15426 -1.09907 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64665 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55353 -0.52383 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46621 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33117 0.35709 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38332 0.38904 0.44019 0.50063 0.52803 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94783 1.01701 1.02381 1.05185 Alpha virt. eigenvalues -- 1.08797 1.09197 1.12180 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23008 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46236 1.48700 1.62137 1.62820 1.65842 Alpha virt. eigenvalues -- 1.72968 1.76958 1.97846 2.18685 2.25558 Alpha virt. eigenvalues -- 2.49055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458660 0.248420 -0.090305 0.000846 -0.078341 0.267067 2 C 0.248420 5.458603 0.267098 -0.078355 0.000850 -0.090285 3 C -0.090305 0.267098 5.266750 0.549000 0.000693 0.001764 4 C 0.000846 -0.078355 0.549000 5.187658 -0.000064 0.000698 5 C -0.078341 0.000850 0.000693 -0.000064 5.187656 0.549023 6 C 0.267067 -0.090285 0.001764 0.000698 0.549023 5.266721 7 H 0.387696 -0.045021 0.003922 -0.000049 0.000530 -0.048824 8 H -0.045025 0.387705 -0.048810 0.000536 -0.000049 0.003922 9 H -0.000402 -0.041257 0.398150 -0.040202 0.000059 0.000186 10 H -0.000071 0.002631 -0.051144 0.396371 0.000004 0.000006 11 H 0.002631 -0.000071 0.000006 0.000004 0.396374 -0.051148 12 H -0.041268 -0.000406 0.000186 0.000060 -0.040201 0.398150 13 H -0.041201 0.391223 -0.050531 0.001954 0.000080 -0.001259 14 H 0.391218 -0.041195 -0.001257 0.000081 0.001955 -0.050530 15 H -0.001964 0.000001 0.000027 0.000000 0.399979 -0.055068 16 H 0.000001 -0.001965 -0.055068 0.399979 0.000000 0.000027 7 8 9 10 11 12 1 C 0.387696 -0.045025 -0.000402 -0.000071 0.002631 -0.041268 2 C -0.045021 0.387705 -0.041257 0.002631 -0.000071 -0.000406 3 C 0.003922 -0.048810 0.398150 -0.051144 0.000006 0.000186 4 C -0.000049 0.000536 -0.040202 0.396371 0.000004 0.000060 5 C 0.000530 -0.000049 0.000059 0.000004 0.396374 -0.040201 6 C -0.048824 0.003922 0.000186 0.000006 -0.051148 0.398150 7 H 0.503811 -0.001409 -0.000024 0.000001 -0.000064 -0.000151 8 H -0.001409 0.503803 -0.000155 -0.000064 0.000001 -0.000024 9 H -0.000024 -0.000155 0.461008 -0.002165 0.000001 0.000019 10 H 0.000001 -0.000064 -0.002165 0.467186 0.000000 0.000001 11 H -0.000064 0.000001 0.000001 0.000000 0.467189 -0.002165 12 H -0.000151 -0.000024 0.000019 0.000001 -0.002165 0.461025 13 H -0.001294 -0.023222 0.002267 0.000056 0.000001 0.001947 14 H -0.023221 -0.001294 0.001944 0.000001 0.000056 0.002268 15 H 0.000080 0.000000 0.000028 0.000000 -0.021817 0.002328 16 H 0.000000 0.000080 0.002328 -0.021818 0.000000 0.000028 13 14 15 16 1 C -0.041201 0.391218 -0.001964 0.000001 2 C 0.391223 -0.041195 0.000001 -0.001965 3 C -0.050531 -0.001257 0.000027 -0.055068 4 C 0.001954 0.000081 0.000000 0.399979 5 C 0.000080 0.001955 0.399979 0.000000 6 C -0.001259 -0.050530 -0.055068 0.000027 7 H -0.001294 -0.023221 0.000080 0.000000 8 H -0.023222 -0.001294 0.000000 0.000080 9 H 0.002267 0.001944 0.000028 0.002328 10 H 0.000056 0.000001 0.000000 -0.021818 11 H 0.000001 0.000056 -0.021817 0.000000 12 H 0.001947 0.002268 0.002328 0.000028 13 H 0.501011 0.002908 0.000004 0.002359 14 H 0.002908 0.501007 0.002358 0.000004 15 H 0.000004 0.002358 0.471999 0.000000 16 H 0.002359 0.000004 0.000000 0.472002 Mulliken atomic charges: 1 1 C -0.457960 2 C -0.457976 3 C -0.190481 4 C -0.418518 5 C -0.418549 6 C -0.190449 7 H 0.224017 8 H 0.224006 9 H 0.218215 10 H 0.209005 11 H 0.209003 12 H 0.218204 13 H 0.213695 14 H 0.213699 15 H 0.202045 16 H 0.202044 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020245 2 C -0.020275 3 C 0.027733 4 C -0.007469 5 C -0.007501 6 C 0.027755 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7343 YY= -38.3911 ZZ= -36.3679 XY= 0.0002 XZ= 0.6198 YZ= 0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9032 YY= 0.4400 ZZ= 2.4632 XY= 0.0002 XZ= 0.6198 YZ= 0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0096 YYY= 1.2391 ZZZ= 0.0013 XYY= -0.0027 XXY= -8.2178 XXZ= 0.0101 XZZ= -0.0027 YZZ= -0.8674 YYZ= -0.0026 XYZ= 0.3099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2181 YYYY= -250.2837 ZZZZ= -92.9469 XXXY= -0.0113 XXXZ= 8.4564 YYYX= 0.0048 YYYZ= 0.0026 ZZZX= 3.2509 ZZZY= 0.0074 XXYY= -136.6715 XXZZ= -121.0332 YYZZ= -59.6684 XXYZ= 0.0008 YYXZ= -3.8726 ZZXY= 0.0026 N-N= 2.187362267484D+02 E-N=-9.757234529522D+02 KE= 2.312792604995D+02 1|1|UNPC-CHWS-LAP70|FOpt|RHF|3-21G|C6H10|AHL10|26-Nov-2012|0||# opt hf /3-21g geom=connectivity||Title Card Required||0,1|C,0.6629332167,-0.9 01434757,-0.4685678848|C,-0.702943897,-0.9482938831,0.2643801674|C,-1. 3426319852,0.4145195614,0.3570679575|C,-1.7165996378,0.9975414093,1.47 5634358|C,2.3380886428,0.9442367589,-0.2070463997|C,1.6822443721,-0.08 4467752,0.2854831126|H,1.028427206,-1.9192193688,-0.5781618921|H,-1.36 22851406,-1.6181141431,-0.2815682671|H,-1.4896424729,0.9191219711,-0.5 827731649|H,-2.1703272098,1.9701769404,1.4829369246|H,3.056199294,1.48 93295827,0.3753035568|H,1.8620199663,-0.3955731153,1.3005939741|H,-0.5 678160637,-1.3627495103,1.257896017|H,0.5263480789,-0.4954459811,-1.46 53709635|H,2.182526332,1.286999222,-1.2135528303|H,-1.5823084317,0.527 6341949,2.4326595544||Version=EM64W-G09RevC.01|State=1-A|HF=-231.69166 7|RMSD=4.854e-009|RMSF=5.283e-006|Dipole=-0.0240541,-0.1376952,-0.0535 015|Quadrupole=-2.0445702,0.5319244,1.5126458,0.1292111,0.7319173,-0.5 866352|PG=C01 [X(C6H10)]||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 13:48:19 2012.