Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5296. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Feb-2014 ****************************************** %chk=E:\CompPHYS\JG_Cope_HF3-21G_syn_opt.chk Default route: MaxDisk=10GB -------------------------------- # 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=3,69=1/1; 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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.58128 0.07709 0.0952 C 1.43226 -0.67817 -0.59831 H 3.29616 -0.45959 0.68325 C 1.06239 -1.92268 0.22993 H 0.57995 -0.03613 -0.67739 H 1.74323 -0.98026 -1.57654 C 1.96481 -1.9971 1.47559 H 0.03874 -1.85711 0.53448 H 1.20203 -2.80124 -0.36466 H 2.95748 -1.59915 1.44164 C 2.68697 1.42145 -0.0393 H 3.48531 1.94621 0.44255 H 1.97209 1.95814 -0.62736 C 1.5017 -2.5666 2.61478 H 0.50903 -2.96455 2.64874 H 2.12871 -2.61831 3.48028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(4,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.07 estimate D2E/DX2 ! ! R11 R(7,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(2,4,7) 109.4712 estimate D2E/DX2 ! ! A11 A(2,4,8) 109.4712 estimate D2E/DX2 ! ! A12 A(2,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,4,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,4,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,4,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,7,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,7,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 30.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 150.0 estimate D2E/DX2 ! ! D3 D(3,1,2,6) -90.0 estimate D2E/DX2 ! ! D4 D(11,1,2,4) -150.0 estimate D2E/DX2 ! ! D5 D(11,1,2,5) -30.0 estimate D2E/DX2 ! ! D6 D(11,1,2,6) 90.0 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,4,7) 0.0 estimate D2E/DX2 ! ! D12 D(1,2,4,8) 120.0 estimate D2E/DX2 ! ! D13 D(1,2,4,9) -120.0 estimate D2E/DX2 ! ! D14 D(5,2,4,7) -120.0 estimate D2E/DX2 ! ! D15 D(5,2,4,8) 0.0 estimate D2E/DX2 ! ! D16 D(5,2,4,9) 120.0 estimate D2E/DX2 ! ! D17 D(6,2,4,7) 120.0 estimate D2E/DX2 ! ! D18 D(6,2,4,8) -120.0 estimate D2E/DX2 ! ! D19 D(6,2,4,9) 0.0 estimate D2E/DX2 ! ! D20 D(2,4,7,10) -30.0 estimate D2E/DX2 ! ! D21 D(2,4,7,14) 150.0 estimate D2E/DX2 ! ! D22 D(8,4,7,10) -150.0 estimate D2E/DX2 ! ! D23 D(8,4,7,14) 30.0 estimate D2E/DX2 ! ! D24 D(9,4,7,10) 90.0 estimate D2E/DX2 ! ! D25 D(9,4,7,14) -90.0 estimate D2E/DX2 ! ! D26 D(4,7,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(4,7,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(10,7,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(10,7,14,16) -0.0001 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 2.581277 0.077092 0.095201 2 6 0 1.432264 -0.678165 -0.598308 3 1 0 3.296164 -0.459592 0.683254 4 6 0 1.062387 -1.922679 0.229928 5 1 0 0.579950 -0.036133 -0.677393 6 1 0 1.743232 -0.980260 -1.576541 7 6 0 1.964814 -1.997098 1.475595 8 1 0 0.038743 -1.857110 0.534485 9 1 0 1.202026 -2.801237 -0.364663 10 1 0 2.957480 -1.599151 1.441642 11 6 0 2.686974 1.421452 -0.039305 12 1 0 3.485313 1.946209 0.442551 13 1 0 1.972087 1.958136 -0.627358 14 6 0 1.501698 -2.566603 2.614785 15 1 0 0.509032 -2.964549 2.648738 16 1 0 2.128709 -2.618310 3.480280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.272510 0.000000 4 C 2.514809 1.540000 2.708485 0.000000 5 H 2.148263 1.070000 3.067328 2.148263 0.000000 6 H 2.148263 1.070000 2.790944 2.148263 1.747303 7 C 2.566667 2.514809 2.182709 1.540000 3.224684 8 H 3.224684 2.148263 3.547673 1.070000 2.253333 9 H 3.224684 2.148263 3.311623 1.070000 2.851417 10 H 2.182709 2.708485 1.410125 2.272510 3.547673 11 C 1.355200 2.509019 2.105120 3.727598 2.640315 12 H 2.105120 3.490808 2.425200 4.569910 3.691218 13 H 2.105120 2.691159 3.052261 4.077159 2.432624 14 C 3.808270 3.727598 3.374969 2.509019 4.253391 15 H 4.479547 4.077159 4.231554 2.691159 4.432133 16 H 4.350721 4.569911 3.721071 3.490808 5.133473 6 7 8 9 10 6 H 0.000000 7 C 3.224684 0.000000 8 H 2.851417 2.148263 0.000000 9 H 2.253333 2.148263 1.747303 0.000000 10 H 3.311623 1.070000 3.067328 2.790944 0.000000 11 C 3.003658 3.808270 4.253391 4.487988 3.374969 12 H 3.959267 4.350720 5.133472 5.329469 3.721071 13 H 3.096368 4.479547 4.432133 4.828420 4.231554 14 C 4.487988 1.355200 2.640315 3.003658 2.105120 15 H 4.828420 2.105120 2.432624 3.096368 3.052261 16 H 5.329469 2.105120 3.691219 3.959267 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 4.934942 5.386911 5.586235 0.000000 15 H 5.586234 6.151509 6.091484 1.070000 0.000000 16 H 5.386912 5.648275 6.151511 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283333 -0.358314 -0.271654 2 6 0 0.770000 1.070795 -0.015262 3 1 0 0.705062 -1.036269 -0.864005 4 6 0 -0.770000 1.070795 -0.015262 5 1 0 1.126667 1.412995 0.933731 6 1 0 1.126667 1.721547 -0.786112 7 6 0 -1.283333 -0.358314 -0.271654 8 1 0 -1.126667 1.412995 0.933731 9 1 0 -1.126667 1.721547 -0.786112 10 1 0 -0.705062 -1.036269 -0.864005 11 6 0 2.467471 -0.757271 0.252959 12 1 0 2.824137 -1.750223 0.074817 13 1 0 3.045742 -0.079315 0.845309 14 6 0 -2.467471 -0.757271 0.252959 15 1 0 -3.045741 -0.079316 0.845311 16 1 0 -2.824138 -1.750223 0.074815 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0212155 2.0214422 1.6650941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8296398270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722895. 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. SCF Done: E(RHF) = -231.648049433 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0017 ********************************************************************** 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 -- -11.17386 -11.17340 -11.16556 -11.16516 -11.15782 Alpha occ. eigenvalues -- -11.15779 -1.10028 -1.03370 -0.97358 -0.85482 Alpha occ. eigenvalues -- -0.81011 -0.72412 -0.65860 -0.62348 -0.60683 Alpha occ. eigenvalues -- -0.60574 -0.53848 -0.53795 -0.50038 -0.48226 Alpha occ. eigenvalues -- -0.44990 -0.36063 -0.34116 Alpha virt. eigenvalues -- 0.15496 0.21228 0.26240 0.28968 0.30731 Alpha virt. eigenvalues -- 0.30934 0.33303 0.35036 0.35895 0.37955 Alpha virt. eigenvalues -- 0.42319 0.45821 0.46272 0.49898 0.53822 Alpha virt. eigenvalues -- 0.59679 0.63153 0.87251 0.93249 0.95675 Alpha virt. eigenvalues -- 0.98017 1.00270 1.00899 1.03437 1.04174 Alpha virt. eigenvalues -- 1.07465 1.08093 1.10743 1.10984 1.14090 Alpha virt. eigenvalues -- 1.20849 1.21929 1.29255 1.32471 1.34301 Alpha virt. eigenvalues -- 1.35786 1.37069 1.41200 1.42416 1.43672 Alpha virt. eigenvalues -- 1.45113 1.50743 1.60473 1.66331 1.73243 Alpha virt. eigenvalues -- 1.79001 1.81133 1.99884 2.13282 2.13370 Alpha virt. eigenvalues -- 2.72203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.344901 0.281303 0.401884 -0.073864 -0.044962 -0.047841 2 C 0.281303 5.469873 -0.032602 0.199744 0.395456 0.388220 3 H 0.401884 -0.032602 0.451724 -0.003765 0.001575 0.000715 4 C -0.073864 0.199744 -0.003765 5.469872 -0.040903 -0.045546 5 H -0.044962 0.395456 0.001575 -0.040903 0.475361 -0.021034 6 H -0.047841 0.388220 0.000715 -0.045546 -0.021034 0.491755 7 C -0.057382 -0.073864 -0.017074 0.281303 0.003105 0.003083 8 H 0.003105 -0.040903 0.000055 0.395456 -0.004443 0.001911 9 H 0.003083 -0.045546 0.000204 0.388220 0.001911 -0.004344 10 H -0.017074 -0.003765 0.001598 -0.032602 0.000055 0.000204 11 C 0.542558 -0.083674 -0.038035 0.003781 -0.000875 -0.001412 12 H -0.051959 0.002577 -0.000579 -0.000079 0.000063 -0.000059 13 H -0.055788 -0.001343 0.001942 0.000027 0.001559 0.000226 14 C 0.000771 0.003781 0.000793 -0.083674 -0.000069 -0.000065 15 H -0.000029 0.000027 -0.000011 -0.001343 -0.000005 -0.000001 16 H 0.000023 -0.000079 -0.000034 0.002577 0.000001 0.000001 7 8 9 10 11 12 1 C -0.057382 0.003105 0.003083 -0.017074 0.542558 -0.051959 2 C -0.073864 -0.040903 -0.045546 -0.003765 -0.083674 0.002577 3 H -0.017074 0.000055 0.000204 0.001598 -0.038035 -0.000579 4 C 0.281303 0.395456 0.388220 -0.032602 0.003781 -0.000079 5 H 0.003105 -0.004443 0.001911 0.000055 -0.000875 0.000063 6 H 0.003083 0.001911 -0.004344 0.000204 -0.001412 -0.000059 7 C 5.344901 -0.044962 -0.047841 0.401884 0.000771 0.000023 8 H -0.044962 0.475361 -0.021034 0.001575 -0.000069 0.000001 9 H -0.047841 -0.021034 0.491755 0.000715 -0.000065 0.000001 10 H 0.401884 0.001575 0.000715 0.451724 0.000793 -0.000034 11 C 0.000771 -0.000069 -0.000065 0.000793 5.205581 0.395034 12 H 0.000023 0.000001 0.000001 -0.000034 0.395034 0.465162 13 H -0.000029 -0.000005 -0.000001 -0.000011 0.401305 -0.018945 14 C 0.542558 -0.000875 -0.001412 -0.038035 -0.000078 0.000000 15 H -0.055788 0.001559 0.000226 0.001942 0.000000 0.000000 16 H -0.051959 0.000063 -0.000059 -0.000579 0.000000 0.000000 13 14 15 16 1 C -0.055788 0.000771 -0.000029 0.000023 2 C -0.001343 0.003781 0.000027 -0.000079 3 H 0.001942 0.000793 -0.000011 -0.000034 4 C 0.000027 -0.083674 -0.001343 0.002577 5 H 0.001559 -0.000069 -0.000005 0.000001 6 H 0.000226 -0.000065 -0.000001 0.000001 7 C -0.000029 0.542558 -0.055788 -0.051959 8 H -0.000005 -0.000875 0.001559 0.000063 9 H -0.000001 -0.001412 0.000226 -0.000059 10 H -0.000011 -0.038035 0.001942 -0.000579 11 C 0.401305 -0.000078 0.000000 0.000000 12 H -0.018945 0.000000 0.000000 0.000000 13 H 0.465311 0.000000 0.000000 0.000000 14 C 0.000000 5.205581 0.401305 0.395034 15 H 0.000000 0.401305 0.465311 -0.018945 16 H 0.000000 0.395034 -0.018945 0.465162 Mulliken charges: 1 1 C -0.228730 2 C -0.459203 3 H 0.231609 4 C -0.459203 5 H 0.233206 6 H 0.234188 7 C -0.228730 8 H 0.233206 9 H 0.234188 10 H 0.231609 11 C -0.425616 12 H 0.208793 13 H 0.205752 14 C -0.425616 15 H 0.205752 16 H 0.208793 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002879 2 C 0.008191 4 C 0.008191 7 C 0.002879 11 C -0.011070 14 C -0.011070 Electronic spatial extent (au): = 760.0477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4039 Z= -0.0534 Tot= 0.4074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9571 YY= -36.8304 ZZ= -40.2264 XY= 0.0000 XZ= 0.0000 YZ= 1.8832 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9524 YY= 2.1742 ZZ= -1.2218 XY= 0.0000 XZ= 0.0000 YZ= 1.8832 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.9982 ZZZ= 0.3422 XYY= 0.0000 XXY= -1.7273 XXZ= 9.7408 XZZ= 0.0000 YZZ= 3.2582 YYZ= -2.7474 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -743.5405 YYYY= -225.3229 ZZZZ= -75.1196 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 3.0325 ZZZX= 0.0000 ZZZY= 3.7275 XXYY= -150.4738 XXZZ= -143.0846 YYZZ= -49.4223 XXYZ= 3.0964 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.188296398270D+02 E-N=-9.758177829607D+02 KE= 2.312536429668D+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 -0.005640154 0.070997610 -0.030692979 2 6 0.021102894 0.000712263 0.017124644 3 1 0.001482814 0.019361155 -0.019276496 4 6 0.022815752 0.006475594 0.013289194 5 1 -0.003792306 0.007632520 -0.003481522 6 1 0.002573583 0.000121344 -0.010348281 7 6 -0.040479526 -0.046225145 0.047319907 8 1 -0.007217106 -0.003890740 0.004187315 9 1 -0.000443865 -0.010031394 -0.003591522 10 1 -0.011184085 -0.023258850 0.009087441 11 6 0.000854047 -0.053152620 0.009294058 12 1 0.000393360 0.005548576 -0.001720010 13 1 -0.000011565 0.005852852 0.001117478 14 6 0.023790041 0.024019138 -0.042064544 15 1 -0.001993547 -0.000815985 0.005555584 16 1 -0.002250337 -0.003346318 0.004199732 ------------------------------------------------------------------- Cartesian Forces: Max 0.070997610 RMS 0.021097452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.139359203 RMS 0.031264103 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.70088772D-01 EMin= 2.36824043D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.27285309 RMS(Int)= 0.01290966 Iteration 2 RMS(Cart)= 0.02620758 RMS(Int)= 0.00077298 Iteration 3 RMS(Cart)= 0.00047052 RMS(Int)= 0.00075890 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00075890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00307 0.00000 0.00325 0.00325 2.91343 R2 2.02201 -0.01931 0.00000 -0.01716 -0.01716 2.00484 R3 2.56096 -0.04218 0.00000 -0.02866 -0.02866 2.53230 R4 2.91018 0.07062 0.00000 0.07477 0.07477 2.98495 R5 2.02201 0.00786 0.00000 0.00698 0.00698 2.02899 R6 2.02201 0.01017 0.00000 0.00904 0.00904 2.03105 R7 2.91018 0.00307 0.00000 0.00325 0.00325 2.91343 R8 2.02201 0.00786 0.00000 0.00698 0.00698 2.02899 R9 2.02201 0.01017 0.00000 0.00904 0.00904 2.03105 R10 2.02201 -0.01931 0.00000 -0.01716 -0.01716 2.00484 R11 2.56096 -0.04218 0.00000 -0.02866 -0.02866 2.53230 R12 2.02201 0.00224 0.00000 0.00199 0.00199 2.02400 R13 2.02201 0.00233 0.00000 0.00207 0.00207 2.02408 R14 2.02201 0.00233 0.00000 0.00207 0.00207 2.02408 R15 2.02201 0.00224 0.00000 0.00199 0.00199 2.02400 A1 2.09440 0.01269 0.00000 0.01872 0.01869 2.11309 A2 2.09440 0.00165 0.00000 0.00204 0.00202 2.09641 A3 2.09440 -0.01434 0.00000 -0.02076 -0.02078 2.07362 A4 1.91063 0.13936 0.00000 0.17697 0.17740 2.08804 A5 1.91063 -0.04353 0.00000 -0.05398 -0.05385 1.85679 A6 1.91063 -0.04251 0.00000 -0.04936 -0.05096 1.85968 A7 1.91063 -0.03923 0.00000 -0.04754 -0.04683 1.86380 A8 1.91063 -0.03070 0.00000 -0.03101 -0.03143 1.87920 A9 1.91063 0.01662 0.00000 0.00491 0.00186 1.91250 A10 1.91063 0.13936 0.00000 0.17697 0.17740 2.08804 A11 1.91063 -0.03923 0.00000 -0.04754 -0.04683 1.86380 A12 1.91063 -0.03070 0.00000 -0.03101 -0.03143 1.87920 A13 1.91063 -0.04353 0.00000 -0.05398 -0.05385 1.85679 A14 1.91063 -0.04251 0.00000 -0.04936 -0.05096 1.85968 A15 1.91063 0.01662 0.00000 0.00491 0.00186 1.91250 A16 2.09440 0.01269 0.00000 0.01872 0.01869 2.11309 A17 2.09440 0.00165 0.00000 0.00204 0.00202 2.09641 A18 2.09440 -0.01434 0.00000 -0.02076 -0.02078 2.07362 A19 2.09440 0.00361 0.00000 0.00527 0.00527 2.09967 A20 2.09440 0.00348 0.00000 0.00508 0.00508 2.09948 A21 2.09440 -0.00709 0.00000 -0.01036 -0.01036 2.08404 A22 2.09440 0.00348 0.00000 0.00508 0.00508 2.09948 A23 2.09440 0.00361 0.00000 0.00527 0.00527 2.09967 A24 2.09440 -0.00709 0.00000 -0.01036 -0.01036 2.08404 D1 0.52360 0.01104 0.00000 0.02789 0.02797 0.55157 D2 2.61799 0.02168 0.00000 0.04498 0.04382 2.66181 D3 -1.57080 -0.01066 0.00000 -0.01229 -0.01104 -1.58183 D4 -2.61799 0.00628 0.00000 0.01530 0.01527 -2.60272 D5 -0.52360 0.01692 0.00000 0.03239 0.03112 -0.49248 D6 1.57080 -0.01542 0.00000 -0.02487 -0.02374 1.54706 D7 3.14159 0.00318 0.00000 0.00826 0.00818 -3.13342 D8 0.00000 0.00382 0.00000 0.00983 0.00974 0.00974 D9 0.00000 -0.00157 0.00000 -0.00432 -0.00424 -0.00424 D10 3.14159 -0.00093 0.00000 -0.00276 -0.00267 3.13892 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09440 0.00801 0.00000 0.01315 0.01234 2.10673 D13 -2.09440 -0.01447 0.00000 -0.02893 -0.02938 -2.12377 D14 -2.09440 -0.00801 0.00000 -0.01315 -0.01234 -2.10673 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.09440 -0.02248 0.00000 -0.04209 -0.04171 2.05268 D17 2.09440 0.01447 0.00000 0.02893 0.02938 2.12377 D18 -2.09440 0.02248 0.00000 0.04209 0.04171 -2.05268 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -0.52360 -0.01104 0.00000 -0.02789 -0.02797 -0.55157 D21 2.61799 -0.00628 0.00000 -0.01530 -0.01527 2.60272 D22 -2.61799 -0.02168 0.00000 -0.04498 -0.04382 -2.66181 D23 0.52360 -0.01692 0.00000 -0.03239 -0.03112 0.49248 D24 1.57080 0.01066 0.00000 0.01229 0.01104 1.58183 D25 -1.57080 0.01542 0.00000 0.02487 0.02374 -1.54706 D26 0.00000 -0.00382 0.00000 -0.00983 -0.00974 -0.00975 D27 3.14159 -0.00318 0.00000 -0.00826 -0.00818 3.13341 D28 3.14159 0.00094 0.00000 0.00276 0.00267 -3.13892 D29 0.00000 0.00157 0.00000 0.00432 0.00424 0.00424 Item Value Threshold Converged? Maximum Force 0.139359 0.000450 NO RMS Force 0.031264 0.000300 NO Maximum Displacement 0.862982 0.001800 NO RMS Displacement 0.287167 0.001200 NO Predicted change in Energy=-7.108531D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.691843 0.291911 -0.032440 2 6 0 1.529132 -0.610863 -0.490702 3 1 0 3.527105 -0.110545 0.483228 4 6 0 1.149752 -1.887350 0.358813 5 1 0 0.655422 0.012467 -0.520895 6 1 0 1.770875 -0.940528 -1.484706 7 6 0 1.946257 -2.216734 1.637087 8 1 0 0.127072 -1.765251 0.662193 9 1 0 1.234781 -2.744304 -0.284275 10 1 0 2.974603 -1.969528 1.720399 11 6 0 2.667061 1.605621 -0.295576 12 1 0 3.476732 2.234306 0.014818 13 1 0 1.836613 2.036601 -0.816975 14 6 0 1.346383 -2.838017 2.661708 15 1 0 0.309741 -3.100804 2.602019 16 1 0 1.898778 -3.074981 3.548197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541720 0.000000 3 H 1.060918 2.278322 0.000000 4 C 2.698204 1.579565 2.970576 0.000000 5 H 2.112744 1.073695 3.044660 2.151175 0.000000 6 H 2.115694 1.074784 2.765136 2.163522 1.755382 7 C 3.104275 2.698204 2.875153 1.541720 3.360429 8 H 3.360429 2.151175 3.785538 1.073695 2.199803 9 H 3.377137 2.163522 3.574982 1.074784 2.826912 10 H 2.875153 2.970576 2.300363 2.278322 3.785539 11 C 1.340033 2.499151 2.071578 3.864104 2.575966 12 H 2.095515 3.484778 2.391709 4.745653 3.630888 13 H 2.095437 2.685156 3.026305 4.153510 2.362201 14 C 4.343403 3.864104 4.115875 2.499151 4.328007 15 H 4.911751 4.153510 4.876715 2.685156 4.423182 16 H 4.978542 4.745653 4.564358 3.484778 5.256974 6 7 8 9 10 6 H 0.000000 7 C 3.377137 0.000000 8 H 2.826912 2.112744 0.000000 9 H 2.232048 2.115694 1.755382 0.000000 10 H 3.574982 1.060918 3.044660 2.765136 0.000000 11 C 2.949585 4.343403 4.328007 4.579673 4.115875 12 H 3.903599 4.978541 5.256974 5.468305 4.564358 13 H 3.051800 4.911751 4.423183 4.847991 4.876716 14 C 4.579673 1.340033 2.575966 2.949585 2.071578 15 H 4.847991 2.095437 2.362201 3.051800 3.026305 16 H 5.468305 2.095515 3.630888 3.903599 2.391709 11 12 13 14 15 11 C 0.000000 12 H 1.071053 0.000000 13 H 1.071095 1.849583 0.000000 14 C 5.498694 6.105152 6.008615 0.000000 15 H 6.008615 6.722116 6.357184 1.071095 0.000000 16 H 6.105152 6.569874 6.722117 1.071053 1.849583 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.552137 -0.402793 -0.272207 2 6 0 0.789783 0.921599 -0.067996 3 1 0 1.150181 -1.178816 -0.873677 4 6 0 -0.789783 0.921599 -0.067996 5 1 0 1.099902 1.305695 0.885481 6 1 0 1.116024 1.585983 -0.847304 7 6 0 -1.552137 -0.402793 -0.272207 8 1 0 -1.099901 1.305695 0.885481 9 1 0 -1.116024 1.585983 -0.847304 10 1 0 -1.150181 -1.178816 -0.873677 11 6 0 2.749347 -0.584809 0.301594 12 1 0 3.284936 -1.500773 0.155613 13 1 0 3.178592 0.183929 0.911541 14 6 0 -2.749347 -0.584809 0.301594 15 1 0 -3.178591 0.183928 0.911542 16 1 0 -3.284937 -1.500772 0.155611 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6016867 1.6083044 1.4341433 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4650601914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999339 0.036352 0.000000 0.000000 Ang= 4.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722293. 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. SCF Done: E(RHF) = -231.671849256 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0024 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 -0.021294825 0.028435971 -0.009319504 2 6 0.016759340 -0.001642590 0.015760143 3 1 0.005856019 -0.008246103 0.003169148 4 6 0.019534949 0.007696528 0.009544958 5 1 -0.004298961 0.003185703 -0.006199344 6 1 -0.002305323 -0.001288952 -0.007544747 7 6 -0.032284232 -0.008539698 0.015288178 8 1 -0.006641221 -0.004695189 -0.000954538 9 1 -0.003488133 -0.005268740 -0.004896152 10 1 0.009200210 0.003005853 -0.004319225 11 6 0.004294093 -0.034360844 0.009502155 12 1 -0.000542441 0.004031290 -0.002552988 13 1 0.000142934 0.005211467 0.000295763 14 6 0.019592131 0.017111805 -0.024753436 15 1 -0.001820184 -0.001393877 0.004691610 16 1 -0.002704357 -0.003242623 0.002287979 ------------------------------------------------------------------- Cartesian Forces: Max 0.034360844 RMS 0.012013719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.026119356 RMS 0.006995944 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.38D-02 DEPred=-7.11D-02 R= 3.35D-01 Trust test= 3.35D-01 RLast= 3.25D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00240 0.01188 0.01193 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03363 Eigenvalues --- 0.03385 0.05228 0.05454 0.10223 0.10252 Eigenvalues --- 0.13410 0.13416 0.15948 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16093 0.21869 0.22000 Eigenvalues --- 0.22211 0.27938 0.28404 0.28519 0.36822 Eigenvalues --- 0.37086 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52347 Eigenvalues --- 0.53930 0.90282 RFO step: Lambda=-5.55919063D-03 EMin= 2.36824043D-03 Quartic linear search produced a step of -0.22066. Iteration 1 RMS(Cart)= 0.08234095 RMS(Int)= 0.00208014 Iteration 2 RMS(Cart)= 0.00344721 RMS(Int)= 0.00013061 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00013057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91343 -0.01127 -0.00072 -0.02892 -0.02964 2.88379 R2 2.00484 0.00928 0.00379 0.01181 0.01560 2.02045 R3 2.53230 -0.02612 0.00632 -0.05066 -0.04433 2.48796 R4 2.98495 -0.00578 -0.01650 0.01351 -0.00298 2.98196 R5 2.02899 0.00552 -0.00154 0.01436 0.01281 2.04180 R6 2.03105 0.00685 -0.00200 0.01798 0.01598 2.04703 R7 2.91343 -0.01127 -0.00072 -0.02892 -0.02964 2.88379 R8 2.02899 0.00552 -0.00154 0.01436 0.01281 2.04180 R9 2.03105 0.00685 -0.00200 0.01798 0.01598 2.04703 R10 2.00484 0.00928 0.00379 0.01181 0.01560 2.02045 R11 2.53230 -0.02612 0.00632 -0.05066 -0.04433 2.48796 R12 2.02400 0.00122 -0.00044 0.00335 0.00292 2.02691 R13 2.02408 0.00184 -0.00046 0.00468 0.00422 2.02830 R14 2.02408 0.00184 -0.00046 0.00468 0.00422 2.02830 R15 2.02400 0.00122 -0.00044 0.00335 0.00292 2.02691 A1 2.11309 -0.01027 -0.00412 -0.03687 -0.04099 2.07209 A2 2.09641 0.01055 -0.00044 0.03711 0.03667 2.13308 A3 2.07362 -0.00028 0.00458 -0.00029 0.00430 2.07792 A4 2.08804 -0.01590 -0.03915 0.00297 -0.03624 2.05180 A5 1.85679 0.00467 0.01188 0.00186 0.01393 1.87071 A6 1.85968 0.00603 0.01124 -0.00184 0.00952 1.86919 A7 1.86380 0.00588 0.01033 0.01033 0.02069 1.88449 A8 1.87920 0.00404 0.00694 -0.00760 -0.00069 1.87851 A9 1.91250 -0.00472 -0.00041 -0.00669 -0.00653 1.90597 A10 2.08804 -0.01590 -0.03915 0.00297 -0.03624 2.05180 A11 1.86380 0.00588 0.01033 0.01033 0.02069 1.88449 A12 1.87920 0.00404 0.00694 -0.00760 -0.00069 1.87851 A13 1.85679 0.00467 0.01188 0.00186 0.01393 1.87071 A14 1.85968 0.00603 0.01124 -0.00184 0.00952 1.86919 A15 1.91250 -0.00472 -0.00041 -0.00669 -0.00653 1.90597 A16 2.11309 -0.01027 -0.00412 -0.03687 -0.04099 2.07209 A17 2.09641 0.01055 -0.00044 0.03711 0.03667 2.13308 A18 2.07362 -0.00028 0.00458 -0.00029 0.00430 2.07792 A19 2.09967 0.00280 -0.00116 0.01455 0.01338 2.11305 A20 2.09948 0.00343 -0.00112 0.01747 0.01634 2.11582 A21 2.08404 -0.00623 0.00229 -0.03202 -0.02974 2.05430 A22 2.09948 0.00343 -0.00112 0.01747 0.01634 2.11582 A23 2.09967 0.00280 -0.00116 0.01455 0.01338 2.11305 A24 2.08404 -0.00623 0.00229 -0.03202 -0.02974 2.05430 D1 0.55157 0.00060 -0.00617 -0.00700 -0.01319 0.53838 D2 2.66181 0.00153 -0.00967 0.01042 0.00094 2.66275 D3 -1.58183 0.00125 0.00244 0.00275 0.00495 -1.57689 D4 -2.60272 -0.00011 -0.00337 -0.01219 -0.01554 -2.61826 D5 -0.49248 0.00082 -0.00687 0.00522 -0.00141 -0.49389 D6 1.54706 0.00054 0.00524 -0.00244 0.00260 1.54966 D7 -3.13342 0.00153 -0.00180 0.02837 0.02660 -3.10682 D8 0.00974 0.00130 -0.00215 0.02151 0.01939 0.02913 D9 -0.00424 0.00076 0.00093 0.02302 0.02392 0.01968 D10 3.13892 0.00054 0.00059 0.01615 0.01671 -3.12756 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10673 0.00026 -0.00272 0.01323 0.01051 2.11725 D13 -2.12377 -0.00016 0.00648 0.00692 0.01334 -2.11043 D14 -2.10673 -0.00026 0.00272 -0.01323 -0.01051 -2.11725 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.05268 -0.00042 0.00920 -0.00630 0.00283 2.05551 D17 2.12377 0.00016 -0.00648 -0.00692 -0.01334 2.11043 D18 -2.05268 0.00042 -0.00920 0.00630 -0.00283 -2.05551 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -0.55157 -0.00060 0.00617 0.00700 0.01319 -0.53838 D21 2.60272 0.00011 0.00337 0.01219 0.01554 2.61826 D22 -2.66181 -0.00153 0.00967 -0.01042 -0.00094 -2.66275 D23 0.49248 -0.00082 0.00687 -0.00522 0.00141 0.49389 D24 1.58183 -0.00125 -0.00244 -0.00275 -0.00495 1.57689 D25 -1.54706 -0.00054 -0.00524 0.00244 -0.00260 -1.54966 D26 -0.00975 -0.00130 0.00215 -0.02150 -0.01939 -0.02913 D27 3.13341 -0.00153 0.00180 -0.02837 -0.02660 3.10682 D28 -3.13892 -0.00054 -0.00059 -0.01615 -0.01671 3.12755 D29 0.00424 -0.00076 -0.00093 -0.02302 -0.02392 -0.01968 Item Value Threshold Converged? Maximum Force 0.026119 0.000450 NO RMS Force 0.006996 0.000300 NO Maximum Displacement 0.228598 0.001800 NO RMS Displacement 0.083698 0.001200 NO Predicted change in Energy=-2.849639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.639250 0.256633 -0.002778 2 6 0 1.501495 -0.620951 -0.516735 3 1 0 3.432776 -0.201404 0.548268 4 6 0 1.122494 -1.896162 0.331931 5 1 0 0.623454 0.004563 -0.588888 6 1 0 1.781566 -0.957576 -1.507521 7 6 0 1.921090 -2.159734 1.605337 8 1 0 0.084295 -1.809524 0.618404 9 1 0 1.244962 -2.763068 -0.305949 10 1 0 2.943230 -1.848559 1.644466 11 6 0 2.683422 1.552758 -0.229655 12 1 0 3.507970 2.146936 0.113182 13 1 0 1.899405 2.050516 -0.767792 14 6 0 1.398407 -2.770883 2.647770 15 1 0 0.372594 -3.086688 2.651068 16 1 0 1.985739 -2.974856 3.521783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526037 0.000000 3 H 1.069174 2.245016 0.000000 4 C 2.654638 1.577986 2.873397 0.000000 5 H 2.114355 1.080476 3.037735 2.170185 0.000000 6 H 2.115225 1.083243 2.743093 2.167696 1.763752 7 C 2.990087 2.654638 2.690288 1.526037 3.344049 8 H 3.344049 2.170185 3.715278 1.080476 2.244807 9 H 3.339842 2.167696 3.475390 1.083243 2.850632 10 H 2.690288 2.873397 2.038241 2.245016 3.715278 11 C 1.316574 2.490859 2.060044 3.827130 2.601812 12 H 2.083595 3.476195 2.389488 4.699467 3.661024 13 H 2.085818 2.712582 3.025621 4.170042 2.417847 14 C 4.210813 3.827130 3.892144 2.490859 4.333544 15 H 4.833055 4.170042 4.702270 2.712582 4.485095 16 H 4.826192 4.699467 4.315987 3.476195 5.256460 6 7 8 9 10 6 H 0.000000 7 C 3.339842 0.000000 8 H 2.850632 2.114355 0.000000 9 H 2.234171 2.115225 1.763752 0.000000 10 H 3.475390 1.069174 3.037735 2.743093 0.000000 11 C 2.957713 4.210813 4.333544 4.549873 3.892145 12 H 3.904502 4.826192 5.256460 5.422639 4.315987 13 H 3.099952 4.833055 4.485095 4.879773 4.702270 14 C 4.549873 1.316574 2.601812 2.957712 2.060044 15 H 4.879773 2.085818 2.417847 3.099952 3.025621 16 H 5.422639 2.083595 3.661024 3.904502 2.389488 11 12 13 14 15 11 C 0.000000 12 H 1.072596 0.000000 13 H 1.073329 1.836543 0.000000 14 C 5.350207 5.921093 5.929836 0.000000 15 H 5.929836 6.607743 6.356935 1.073329 0.000000 16 H 5.921093 6.337863 6.607744 1.072596 1.836543 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495043 -0.379558 -0.252606 2 6 0 0.788993 0.957908 -0.048972 3 1 0 1.019120 -1.125708 -0.852514 4 6 0 -0.788993 0.957908 -0.048972 5 1 0 1.122403 1.353734 0.899495 6 1 0 1.117086 1.615624 -0.844698 7 6 0 -1.495043 -0.379558 -0.252606 8 1 0 -1.122403 1.353734 0.899495 9 1 0 -1.117086 1.615624 -0.844698 10 1 0 -1.019120 -1.125708 -0.852514 11 6 0 2.675103 -0.637214 0.271262 12 1 0 3.168931 -1.572002 0.090242 13 1 0 3.178468 0.081538 0.889369 14 6 0 -2.675103 -0.637214 0.271262 15 1 0 -3.178467 0.081538 0.889370 16 1 0 -3.168931 -1.572002 0.090241 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2550330 1.6985727 1.4870239 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5903182620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.013097 0.000000 0.000000 Ang= -1.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722639. 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. SCF Done: E(RHF) = -231.676412234 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 -0.008146334 0.000981102 -0.000335680 2 6 0.007794939 -0.002597310 0.008829352 3 1 0.002396461 -0.002404041 -0.001642062 4 6 0.010184877 0.005444068 0.003477730 5 1 -0.001055595 -0.000227436 -0.004980463 6 1 -0.002941377 0.000996413 -0.002205453 7 6 -0.007674047 0.002570233 -0.001393227 8 1 -0.002132191 -0.003849848 -0.002569713 9 1 -0.003558596 -0.001080300 -0.000823395 10 1 0.002628990 -0.001621704 -0.002162739 11 6 0.001856446 -0.002977072 0.001869718 12 1 -0.000713386 0.002280207 -0.000843100 13 1 0.000443519 0.002718925 0.000125746 14 6 0.003280973 0.001815978 -0.001320095 15 1 -0.000630625 -0.000895245 0.002530989 16 1 -0.001734055 -0.001153969 0.001442393 ------------------------------------------------------------------- Cartesian Forces: Max 0.010184877 RMS 0.003520359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004408821 RMS 0.001771819 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.56D-03 DEPred=-2.85D-03 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 5.0454D-01 4.7739D-01 Trust test= 1.60D+00 RLast= 1.59D-01 DXMaxT set to 4.77D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00240 0.01219 0.01225 Eigenvalues --- 0.02681 0.02681 0.02681 0.02739 0.03545 Eigenvalues --- 0.03553 0.05253 0.05490 0.09917 0.09949 Eigenvalues --- 0.13222 0.13270 0.14708 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16092 0.20732 0.22000 Eigenvalues --- 0.22153 0.27825 0.28352 0.28519 0.36699 Eigenvalues --- 0.37151 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37489 0.51552 Eigenvalues --- 0.53930 0.74669 RFO step: Lambda=-4.20909320D-03 EMin= 2.36824043D-03 Quartic linear search produced a step of 0.15241. Iteration 1 RMS(Cart)= 0.16288610 RMS(Int)= 0.00989987 Iteration 2 RMS(Cart)= 0.01453743 RMS(Int)= 0.00017550 Iteration 3 RMS(Cart)= 0.00013533 RMS(Int)= 0.00013051 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88379 -0.00304 -0.00452 -0.00861 -0.01312 2.87067 R2 2.02045 0.00196 0.00238 0.00599 0.00836 2.02881 R3 2.48796 0.00185 -0.00676 0.01252 0.00576 2.49373 R4 2.98196 -0.00152 -0.00045 -0.01496 -0.01542 2.96654 R5 2.04180 0.00106 0.00195 0.00080 0.00276 2.04456 R6 2.04703 0.00095 0.00244 -0.00019 0.00224 2.04928 R7 2.88379 -0.00304 -0.00452 -0.00861 -0.01312 2.87067 R8 2.04180 0.00106 0.00195 0.00080 0.00276 2.04456 R9 2.04703 0.00095 0.00244 -0.00019 0.00224 2.04928 R10 2.02045 0.00196 0.00238 0.00599 0.00836 2.02881 R11 2.48796 0.00185 -0.00676 0.01252 0.00576 2.49373 R12 2.02691 0.00045 0.00044 0.00077 0.00121 2.02813 R13 2.02830 0.00087 0.00064 0.00192 0.00256 2.03086 R14 2.02830 0.00087 0.00064 0.00192 0.00256 2.03086 R15 2.02691 0.00045 0.00044 0.00077 0.00121 2.02813 A1 2.07209 -0.00346 -0.00625 -0.01744 -0.02400 2.04810 A2 2.13308 0.00441 0.00559 0.01730 0.02258 2.15565 A3 2.07792 -0.00096 0.00066 -0.00046 -0.00014 2.07778 A4 2.05180 -0.00119 -0.00552 -0.01738 -0.02279 2.02901 A5 1.87071 0.00115 0.00212 0.01518 0.01735 1.88806 A6 1.86919 0.00092 0.00145 0.02111 0.02260 1.89179 A7 1.88449 0.00026 0.00315 0.00147 0.00474 1.88924 A8 1.87851 0.00132 -0.00011 0.01816 0.01815 1.89666 A9 1.90597 -0.00271 -0.00099 -0.04260 -0.04361 1.86236 A10 2.05180 -0.00119 -0.00552 -0.01738 -0.02279 2.02901 A11 1.88449 0.00026 0.00315 0.00147 0.00474 1.88924 A12 1.87851 0.00132 -0.00011 0.01816 0.01815 1.89666 A13 1.87071 0.00115 0.00212 0.01518 0.01735 1.88806 A14 1.86919 0.00092 0.00145 0.02111 0.02260 1.89179 A15 1.90597 -0.00271 -0.00099 -0.04260 -0.04361 1.86236 A16 2.07209 -0.00346 -0.00625 -0.01744 -0.02400 2.04810 A17 2.13308 0.00441 0.00559 0.01730 0.02258 2.15565 A18 2.07792 -0.00096 0.00066 -0.00046 -0.00014 2.07778 A19 2.11305 0.00162 0.00204 0.00865 0.01066 2.12372 A20 2.11582 0.00182 0.00249 0.00967 0.01213 2.12796 A21 2.05430 -0.00344 -0.00453 -0.01825 -0.02280 2.03150 A22 2.11582 0.00182 0.00249 0.00967 0.01213 2.12796 A23 2.11305 0.00162 0.00204 0.00865 0.01066 2.12372 A24 2.05430 -0.00344 -0.00453 -0.01825 -0.02280 2.03150 D1 0.53838 0.00197 -0.00201 0.21512 0.21300 0.75138 D2 2.66275 0.00242 0.00014 0.21735 0.21731 2.88006 D3 -1.57689 0.00032 0.00075 0.18617 0.18685 -1.39004 D4 -2.61826 0.00115 -0.00237 0.16777 0.16554 -2.45272 D5 -0.49389 0.00160 -0.00021 0.17000 0.16985 -0.32404 D6 1.54966 -0.00050 0.00040 0.13882 0.13939 1.68905 D7 -3.10682 0.00042 0.00405 0.01487 0.01911 -3.08771 D8 0.02913 0.00073 0.00296 0.02816 0.03129 0.06042 D9 0.01968 -0.00043 0.00365 -0.03277 -0.02931 -0.00962 D10 -3.12756 -0.00011 0.00255 -0.01949 -0.01712 3.13851 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.11725 0.00090 0.00160 0.00920 0.01081 2.12806 D13 -2.11043 -0.00145 0.00203 -0.03047 -0.02844 -2.13887 D14 -2.11725 -0.00090 -0.00160 -0.00920 -0.01081 -2.12806 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.05551 -0.00235 0.00043 -0.03967 -0.03925 2.01625 D17 2.11043 0.00145 -0.00203 0.03047 0.02844 2.13887 D18 -2.05551 0.00235 -0.00043 0.03967 0.03925 -2.01625 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -0.53838 -0.00197 0.00201 -0.21512 -0.21300 -0.75138 D21 2.61826 -0.00115 0.00237 -0.16777 -0.16554 2.45272 D22 -2.66275 -0.00242 -0.00014 -0.21735 -0.21731 -2.88006 D23 0.49389 -0.00160 0.00021 -0.17000 -0.16985 0.32404 D24 1.57689 -0.00032 -0.00075 -0.18617 -0.18685 1.39004 D25 -1.54966 0.00050 -0.00040 -0.13882 -0.13939 -1.68905 D26 -0.02913 -0.00073 -0.00296 -0.02816 -0.03129 -0.06042 D27 3.10682 -0.00042 -0.00405 -0.01487 -0.01911 3.08771 D28 3.12755 0.00011 -0.00255 0.01949 0.01712 -3.13851 D29 -0.01968 0.00043 -0.00365 0.03277 0.02931 0.00962 Item Value Threshold Converged? Maximum Force 0.004409 0.000450 NO RMS Force 0.001772 0.000300 NO Maximum Displacement 0.603256 0.001800 NO RMS Displacement 0.166337 0.001200 NO Predicted change in Energy=-3.086331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.638117 0.197229 -0.021579 2 6 0 1.523103 -0.672357 -0.576742 3 1 0 3.503617 -0.301864 0.371399 4 6 0 1.146062 -1.940974 0.267535 5 1 0 0.637535 -0.059662 -0.681422 6 1 0 1.802048 -0.990235 -1.575307 7 6 0 1.938290 -2.157451 1.545484 8 1 0 0.097778 -1.875764 0.527211 9 1 0 1.258247 -2.819943 -0.357619 10 1 0 2.999203 -1.999047 1.500890 11 6 0 2.622416 1.516128 -0.062416 12 1 0 3.448332 2.100970 0.294884 13 1 0 1.781668 2.062737 -0.448819 14 6 0 1.401865 -2.590616 2.670661 15 1 0 0.346102 -2.767459 2.765723 16 1 0 1.997768 -2.779690 3.543009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519092 0.000000 3 H 1.073599 2.226807 0.000000 4 C 2.623305 1.569826 2.873244 0.000000 5 H 2.122195 1.081935 3.062926 2.167592 0.000000 6 H 2.126771 1.084430 2.675604 2.174923 1.738128 7 C 2.913753 2.623305 2.696650 1.519092 3.324423 8 H 3.324423 2.167592 3.755153 1.081935 2.247300 9 H 3.334710 2.174923 3.451648 1.084430 2.847680 10 H 2.696650 2.873245 2.100146 2.226807 3.755153 11 C 1.319624 2.502496 2.066351 3.773599 2.608838 12 H 2.093043 3.486772 2.404688 4.651721 3.677239 13 H 2.096702 2.750265 3.037960 4.116657 2.422339 14 C 4.067991 3.773599 3.865534 2.502496 4.269237 15 H 4.670306 4.116657 4.667102 2.750265 4.393166 16 H 4.688110 4.651722 4.297245 3.486772 5.205248 6 7 8 9 10 6 H 0.000000 7 C 3.334710 0.000000 8 H 2.847680 2.122195 0.000000 9 H 2.264136 2.126771 1.738128 0.000000 10 H 3.451648 1.073599 3.062926 2.675604 0.000000 11 C 3.040345 4.067991 4.269237 4.555174 3.865534 12 H 3.970317 4.688110 5.205248 5.425645 4.297245 13 H 3.254233 4.670306 4.393166 4.911502 4.667102 14 C 4.555174 1.319624 2.608838 3.040345 2.066351 15 H 4.911502 2.096702 2.422339 3.254233 3.037960 16 H 5.425645 2.093043 3.677239 3.970317 2.404688 11 12 13 14 15 11 C 0.000000 12 H 1.073239 0.000000 13 H 1.074684 1.825465 0.000000 14 C 5.081811 5.642989 5.615078 0.000000 15 H 5.615078 6.279370 5.977033 1.074684 0.000000 16 H 5.642990 6.039478 6.279370 1.073239 1.825465 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456877 -0.316626 -0.322280 2 6 0 0.784913 1.009795 -0.011294 3 1 0 1.050073 -0.898781 -1.127403 4 6 0 -0.784913 1.009795 -0.011294 5 1 0 1.123650 1.339812 0.961809 6 1 0 1.132068 1.745613 -0.728263 7 6 0 -1.456877 -0.316626 -0.322280 8 1 0 -1.123650 1.339812 0.961809 9 1 0 -1.132068 1.745613 -0.728263 10 1 0 -1.050073 -0.898781 -1.127403 11 6 0 2.540906 -0.746616 0.295295 12 1 0 3.019739 -1.666440 0.018739 13 1 0 2.988517 -0.199523 1.104788 14 6 0 -2.540906 -0.746616 0.295295 15 1 0 -2.988517 -0.199523 1.104788 16 1 0 -3.019739 -1.666439 0.018739 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2340699 1.8251511 1.5705736 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6906454627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999115 -0.042068 0.000000 0.000000 Ang= -4.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722639. 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. SCF Done: E(RHF) = -231.679806342 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0019 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 -0.001719794 0.004053222 -0.003973175 2 6 0.001633383 0.001363658 0.003398504 3 1 0.000015151 0.000129556 -0.001555243 4 6 0.001793559 0.001902620 0.003039835 5 1 -0.000310743 0.001117636 -0.001141242 6 1 0.001353929 -0.000653575 -0.000340656 7 6 -0.004121253 -0.004026912 0.001404211 8 1 -0.001003586 -0.001213539 0.000410178 9 1 0.001363431 -0.000621613 -0.000361919 10 1 -0.000438680 -0.001397429 -0.000539018 11 6 -0.000440772 -0.004234022 0.002174853 12 1 -0.000037315 0.000168185 0.000045916 13 1 0.000091467 0.000024699 0.000080414 14 6 0.001815561 0.003357753 -0.002877566 15 1 0.000092100 0.000026832 0.000078995 16 1 -0.000086438 0.000002929 0.000155913 ------------------------------------------------------------------- Cartesian Forces: Max 0.004234022 RMS 0.001844005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004105533 RMS 0.001308343 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.39D-03 DEPred=-3.09D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.54D-01 DXNew= 8.0286D-01 1.9627D+00 Trust test= 1.10D+00 RLast= 6.54D-01 DXMaxT set to 8.03D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00237 0.00237 0.01240 0.01450 Eigenvalues --- 0.02681 0.02681 0.02682 0.02739 0.03570 Eigenvalues --- 0.03612 0.05224 0.06271 0.09793 0.09846 Eigenvalues --- 0.13072 0.13153 0.14814 0.15980 0.16000 Eigenvalues --- 0.16000 0.16001 0.16306 0.20298 0.22005 Eigenvalues --- 0.22023 0.27801 0.28129 0.28519 0.36698 Eigenvalues --- 0.37187 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37287 0.37486 0.52092 Eigenvalues --- 0.53930 0.81025 RFO step: Lambda=-2.72224382D-03 EMin= 1.33976249D-03 Quartic linear search produced a step of 0.79608. Iteration 1 RMS(Cart)= 0.19303581 RMS(Int)= 0.04684611 Iteration 2 RMS(Cart)= 0.09892618 RMS(Int)= 0.00348016 Iteration 3 RMS(Cart)= 0.00502710 RMS(Int)= 0.00012502 Iteration 4 RMS(Cart)= 0.00001229 RMS(Int)= 0.00012471 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87067 -0.00263 -0.01045 -0.01008 -0.02053 2.85014 R2 2.02881 -0.00062 0.00666 -0.00159 0.00507 2.03388 R3 2.49373 -0.00411 0.00459 -0.00702 -0.00243 2.49129 R4 2.96654 0.00244 -0.01228 0.00269 -0.00959 2.95696 R5 2.04456 0.00100 0.00219 0.00192 0.00411 2.04867 R6 2.04928 0.00085 0.00179 0.00113 0.00292 2.05220 R7 2.87067 -0.00263 -0.01045 -0.01008 -0.02053 2.85014 R8 2.04456 0.00100 0.00219 0.00192 0.00411 2.04867 R9 2.04928 0.00085 0.00179 0.00113 0.00292 2.05220 R10 2.02881 -0.00062 0.00666 -0.00159 0.00507 2.03388 R11 2.49373 -0.00411 0.00459 -0.00702 -0.00243 2.49129 R12 2.02813 0.00008 0.00097 -0.00027 0.00069 2.02882 R13 2.03086 -0.00009 0.00204 -0.00116 0.00087 2.03173 R14 2.03086 -0.00009 0.00204 -0.00116 0.00087 2.03173 R15 2.02813 0.00008 0.00097 -0.00027 0.00069 2.02882 A1 2.04810 -0.00077 -0.01910 -0.00275 -0.02223 2.02587 A2 2.15565 0.00109 0.01797 0.00209 0.01969 2.17534 A3 2.07778 -0.00029 -0.00011 0.00422 0.00374 2.08152 A4 2.02901 0.00349 -0.01814 -0.00593 -0.02391 2.00510 A5 1.88806 -0.00121 0.01381 -0.00158 0.01230 1.90037 A6 1.89179 -0.00171 0.01799 -0.01248 0.00566 1.89745 A7 1.88924 -0.00084 0.00377 0.00551 0.00941 1.89864 A8 1.89666 -0.00039 0.01445 0.00072 0.01527 1.91193 A9 1.86236 0.00046 -0.03472 0.01590 -0.01887 1.84348 A10 2.02901 0.00349 -0.01814 -0.00593 -0.02391 2.00510 A11 1.88924 -0.00084 0.00377 0.00551 0.00941 1.89864 A12 1.89666 -0.00039 0.01445 0.00072 0.01527 1.91193 A13 1.88806 -0.00121 0.01381 -0.00158 0.01230 1.90037 A14 1.89179 -0.00171 0.01799 -0.01248 0.00566 1.89745 A15 1.86236 0.00046 -0.03472 0.01590 -0.01887 1.84348 A16 2.04810 -0.00077 -0.01910 -0.00275 -0.02223 2.02587 A17 2.15565 0.00109 0.01797 0.00209 0.01969 2.17534 A18 2.07778 -0.00029 -0.00011 0.00422 0.00374 2.08152 A19 2.12372 0.00015 0.00849 -0.00219 0.00627 2.12998 A20 2.12796 0.00001 0.00966 -0.00367 0.00596 2.13392 A21 2.03150 -0.00015 -0.01815 0.00587 -0.01232 2.01918 A22 2.12796 0.00001 0.00966 -0.00367 0.00596 2.13392 A23 2.12372 0.00015 0.00849 -0.00219 0.00627 2.12998 A24 2.03150 -0.00015 -0.01815 0.00587 -0.01232 2.01918 D1 0.75138 0.00105 0.16957 0.12038 0.28997 1.04135 D2 2.88006 0.00143 0.17299 0.12225 0.29517 -3.10795 D3 -1.39004 0.00044 0.14874 0.13362 0.28238 -1.10766 D4 -2.45272 0.00146 0.13179 0.18786 0.31969 -2.13302 D5 -0.32404 0.00183 0.13522 0.18973 0.32490 0.00086 D6 1.68905 0.00085 0.11097 0.20110 0.31210 2.00115 D7 -3.08771 -0.00025 0.01521 -0.03840 -0.02318 -3.11089 D8 0.06042 -0.00017 0.02491 -0.03816 -0.01323 0.04719 D9 -0.00962 0.00015 -0.02333 0.02992 0.00658 -0.00304 D10 3.13851 0.00023 -0.01363 0.03017 0.01653 -3.12815 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.12806 0.00019 0.00861 -0.00187 0.00676 2.13481 D13 -2.13887 0.00008 -0.02264 0.02020 -0.00237 -2.14125 D14 -2.12806 -0.00019 -0.00861 0.00187 -0.00676 -2.13481 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.01625 -0.00011 -0.03125 0.02207 -0.00913 2.00713 D17 2.13887 -0.00008 0.02264 -0.02020 0.00237 2.14125 D18 -2.01625 0.00011 0.03125 -0.02207 0.00913 -2.00713 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -0.75138 -0.00105 -0.16957 -0.12038 -0.28997 -1.04135 D21 2.45272 -0.00146 -0.13179 -0.18786 -0.31969 2.13302 D22 -2.88006 -0.00143 -0.17299 -0.12225 -0.29517 3.10795 D23 0.32404 -0.00183 -0.13521 -0.18973 -0.32490 -0.00086 D24 1.39004 -0.00044 -0.14874 -0.13362 -0.28238 1.10766 D25 -1.68905 -0.00085 -0.11097 -0.20110 -0.31210 -2.00115 D26 -0.06042 0.00017 -0.02491 0.03816 0.01323 -0.04719 D27 3.08771 0.00025 -0.01521 0.03840 0.02318 3.11089 D28 -3.13851 -0.00023 0.01363 -0.03017 -0.01653 3.12815 D29 0.00962 -0.00015 0.02333 -0.02992 -0.00658 0.00304 Item Value Threshold Converged? Maximum Force 0.004106 0.000450 NO RMS Force 0.001308 0.000300 NO Maximum Displacement 1.139286 0.001800 NO RMS Displacement 0.285363 0.001200 NO Predicted change in Energy=-3.447155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.642644 0.110296 -0.076041 2 6 0 1.548785 -0.743353 -0.667236 3 1 0 3.592050 -0.374088 0.073583 4 6 0 1.172962 -2.007871 0.174313 5 1 0 0.661154 -0.134933 -0.798507 6 1 0 1.845584 -1.047142 -1.666719 7 6 0 1.961972 -2.179936 1.448131 8 1 0 0.117643 -1.963665 0.418532 9 1 0 1.295235 -2.898881 -0.434369 10 1 0 3.028530 -2.270141 1.335425 11 6 0 2.516288 1.387529 0.225157 12 1 0 3.332292 1.963162 0.619380 13 1 0 1.587583 1.916065 0.106422 14 6 0 1.432195 -2.260077 2.652674 15 1 0 0.374790 -2.164575 2.822127 16 1 0 2.032443 -2.410389 3.530020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508229 0.000000 3 H 1.076284 2.204564 0.000000 4 C 2.590226 1.564753 2.920853 0.000000 5 H 2.123298 1.084111 3.067228 2.171687 0.000000 6 H 2.122551 1.085976 2.555738 2.182846 1.728812 7 C 2.834003 2.590226 2.794213 1.508229 3.304776 8 H 3.304776 2.171687 3.836307 1.084111 2.262930 9 H 3.316482 2.182846 3.450791 1.085976 2.859032 10 H 2.794213 2.920853 2.346235 2.204564 3.836307 11 C 1.318336 2.504613 2.069670 3.651828 2.609080 12 H 2.095791 3.487334 2.414147 4.542014 3.680677 13 H 2.099344 2.769938 3.043643 3.946364 2.425646 14 C 3.811789 3.651828 3.856636 2.504613 4.125700 15 H 4.326381 3.946364 4.594682 2.769938 4.160582 16 H 4.441832 4.542014 4.304167 3.487334 5.078807 6 7 8 9 10 6 H 0.000000 7 C 3.316482 0.000000 8 H 2.859032 2.123298 0.000000 9 H 2.291399 2.122551 1.728812 0.000000 10 H 3.450790 1.076284 3.067228 2.555738 0.000000 11 C 3.155418 3.811789 4.125700 4.505470 3.856636 12 H 4.061832 4.441832 5.078807 5.375821 4.304167 13 H 3.462829 4.326381 4.160582 4.854032 4.594681 14 C 4.505470 1.318336 2.609080 3.155418 2.069670 15 H 4.854032 2.099344 2.425646 3.462829 3.043643 16 H 5.375821 2.095791 3.680677 4.061832 2.414147 11 12 13 14 15 11 C 0.000000 12 H 1.073605 0.000000 13 H 1.075147 1.819162 0.000000 14 C 4.513660 5.057708 4.893640 0.000000 15 H 4.893640 5.535082 5.049509 1.075147 0.000000 16 H 5.057708 5.411967 5.535081 1.073605 1.819162 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417002 -0.185393 -0.417331 2 6 0 0.782377 1.084157 0.092815 3 1 0 1.173117 -0.463117 -1.428160 4 6 0 -0.782377 1.084157 0.092815 5 1 0 1.131465 1.269859 1.102244 6 1 0 1.145699 1.918110 -0.500366 7 6 0 -1.417002 -0.185393 -0.417331 8 1 0 -1.131465 1.269859 1.102244 9 1 0 -1.145699 1.918110 -0.500366 10 1 0 -1.173117 -0.463117 -1.428160 11 6 0 2.256830 -0.932562 0.271463 12 1 0 2.705983 -1.815059 -0.143372 13 1 0 2.524755 -0.707010 1.287969 14 6 0 -2.256830 -0.932562 0.271463 15 1 0 -2.524755 -0.707010 1.287969 16 1 0 -2.705983 -1.815059 -0.143372 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9281025 2.1295990 1.7463384 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1909418366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997196 -0.074831 0.000000 0.000000 Ang= -8.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722849. 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. SCF Done: E(RHF) = -231.682571363 A.U. after 13 cycles NFock= 13 Conv=0.23D-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 0.001910117 0.004284703 -0.000023183 2 6 -0.002527419 0.003588387 -0.003898918 3 1 -0.000362544 0.000910160 -0.000829672 4 6 -0.004636069 -0.003506533 0.000822818 5 1 0.000298504 0.000565835 0.001550558 6 1 0.001854546 -0.001770405 0.000940547 7 6 0.000020467 -0.002073331 0.004208155 8 1 0.000444988 0.001058717 0.001222540 9 1 0.002570825 0.000639632 -0.000663350 10 1 -0.000888377 -0.000859090 0.000347777 11 6 -0.000611553 -0.002035214 0.000978373 12 1 0.000503741 -0.000930123 0.000032050 13 1 -0.000009653 -0.001061131 -0.001113787 14 6 0.000501816 0.001710909 -0.001514702 15 1 0.000115641 -0.000639562 -0.001394349 16 1 0.000814969 0.000117047 -0.000664858 ------------------------------------------------------------------- Cartesian Forces: Max 0.004636069 RMS 0.001795289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004395615 RMS 0.001247352 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.77D-03 DEPred=-3.45D-03 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 1.3502D+00 3.1759D+00 Trust test= 8.02D-01 RLast= 1.06D+00 DXMaxT set to 1.35D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00263 0.01251 0.01475 Eigenvalues --- 0.02681 0.02682 0.02701 0.02753 0.03653 Eigenvalues --- 0.03687 0.05209 0.06479 0.09631 0.09733 Eigenvalues --- 0.13045 0.13096 0.15096 0.15995 0.16000 Eigenvalues --- 0.16000 0.16003 0.16393 0.20337 0.21948 Eigenvalues --- 0.22001 0.27835 0.28289 0.28519 0.36716 Eigenvalues --- 0.37200 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37275 0.37504 0.51700 Eigenvalues --- 0.53930 0.76815 RFO step: Lambda=-5.58076210D-04 EMin= 2.36824043D-03 Quartic linear search produced a step of 0.14600. Iteration 1 RMS(Cart)= 0.06324508 RMS(Int)= 0.00142452 Iteration 2 RMS(Cart)= 0.00205043 RMS(Int)= 0.00002580 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00002575 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85014 0.00132 -0.00300 0.00706 0.00406 2.85420 R2 2.03388 -0.00084 0.00074 -0.00100 -0.00026 2.03362 R3 2.49129 -0.00391 -0.00036 -0.00403 -0.00438 2.48691 R4 2.95696 0.00440 -0.00140 0.01116 0.00976 2.96672 R5 2.04867 -0.00011 0.00060 -0.00127 -0.00067 2.04800 R6 2.05220 0.00014 0.00043 -0.00054 -0.00011 2.05208 R7 2.85014 0.00132 -0.00300 0.00706 0.00406 2.85420 R8 2.04867 -0.00011 0.00060 -0.00127 -0.00067 2.04800 R9 2.05220 0.00014 0.00043 -0.00054 -0.00011 2.05208 R10 2.03388 -0.00084 0.00074 -0.00100 -0.00026 2.03362 R11 2.49129 -0.00391 -0.00036 -0.00403 -0.00438 2.48691 R12 2.02882 -0.00010 0.00010 -0.00037 -0.00027 2.02855 R13 2.03173 -0.00039 0.00013 -0.00101 -0.00089 2.03085 R14 2.03173 -0.00039 0.00013 -0.00101 -0.00089 2.03085 R15 2.02882 -0.00010 0.00010 -0.00037 -0.00027 2.02855 A1 2.02587 0.00081 -0.00324 0.00359 0.00032 2.02619 A2 2.17534 -0.00091 0.00287 -0.00467 -0.00181 2.17353 A3 2.08152 0.00011 0.00055 0.00081 0.00133 2.08285 A4 2.00510 0.00287 -0.00349 -0.00131 -0.00483 2.00027 A5 1.90037 -0.00129 0.00180 -0.00239 -0.00058 1.89978 A6 1.89745 -0.00092 0.00083 -0.00246 -0.00169 1.89576 A7 1.89864 -0.00076 0.00137 0.00039 0.00178 1.90042 A8 1.91193 -0.00162 0.00223 -0.01172 -0.00953 1.90241 A9 1.84348 0.00166 -0.00276 0.01944 0.01670 1.86018 A10 2.00510 0.00287 -0.00349 -0.00131 -0.00483 2.00027 A11 1.89864 -0.00076 0.00137 0.00039 0.00178 1.90042 A12 1.91193 -0.00162 0.00223 -0.01172 -0.00953 1.90241 A13 1.90037 -0.00129 0.00180 -0.00239 -0.00058 1.89978 A14 1.89745 -0.00092 0.00083 -0.00246 -0.00169 1.89576 A15 1.84348 0.00166 -0.00276 0.01944 0.01670 1.86018 A16 2.02587 0.00081 -0.00324 0.00359 0.00032 2.02619 A17 2.17534 -0.00091 0.00287 -0.00467 -0.00181 2.17353 A18 2.08152 0.00011 0.00055 0.00081 0.00133 2.08285 A19 2.12998 -0.00055 0.00091 -0.00343 -0.00257 2.12741 A20 2.13392 -0.00101 0.00087 -0.00625 -0.00544 2.12847 A21 2.01918 0.00157 -0.00180 0.00997 0.00812 2.02729 A22 2.13392 -0.00101 0.00087 -0.00625 -0.00544 2.12847 A23 2.12998 -0.00055 0.00091 -0.00343 -0.00257 2.12741 A24 2.01918 0.00157 -0.00180 0.00997 0.00812 2.02729 D1 1.04135 0.00004 0.04233 0.03768 0.08003 1.12138 D2 -3.10795 0.00007 0.04309 0.03545 0.07855 -3.02940 D3 -1.10766 0.00085 0.04123 0.05586 0.09710 -1.01056 D4 -2.13302 0.00012 0.04667 0.02804 0.07471 -2.05831 D5 0.00086 0.00015 0.04743 0.02581 0.07323 0.07409 D6 2.00115 0.00093 0.04557 0.04623 0.09178 2.09293 D7 -3.11089 -0.00016 -0.00338 0.00140 -0.00200 -3.11289 D8 0.04719 -0.00070 -0.00193 -0.02100 -0.02295 0.02424 D9 -0.00304 -0.00007 0.00096 -0.00848 -0.00751 -0.01055 D10 -3.12815 -0.00061 0.00241 -0.03088 -0.02845 3.12659 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13481 -0.00027 0.00099 -0.00373 -0.00276 2.13206 D13 -2.14125 0.00041 -0.00035 0.01331 0.01293 -2.12832 D14 -2.13481 0.00027 -0.00099 0.00373 0.00276 -2.13206 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.00713 0.00068 -0.00133 0.01703 0.01568 2.02281 D17 2.14125 -0.00041 0.00035 -0.01331 -0.01293 2.12832 D18 -2.00713 -0.00068 0.00133 -0.01703 -0.01568 -2.02281 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -1.04135 -0.00004 -0.04233 -0.03768 -0.08003 -1.12138 D21 2.13302 -0.00012 -0.04667 -0.02804 -0.07471 2.05831 D22 3.10795 -0.00007 -0.04309 -0.03545 -0.07855 3.02940 D23 -0.00086 -0.00015 -0.04743 -0.02581 -0.07323 -0.07409 D24 1.10766 -0.00085 -0.04123 -0.05586 -0.09710 1.01056 D25 -2.00115 -0.00093 -0.04557 -0.04623 -0.09178 -2.09293 D26 -0.04719 0.00070 0.00193 0.02100 0.02295 -0.02424 D27 3.11089 0.00016 0.00338 -0.00140 0.00200 3.11289 D28 3.12815 0.00061 -0.00241 0.03088 0.02845 -3.12659 D29 0.00304 0.00007 -0.00096 0.00848 0.00751 0.01055 Item Value Threshold Converged? Maximum Force 0.004396 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.241812 0.001800 NO RMS Displacement 0.063353 0.001200 NO Predicted change in Energy=-3.891230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.643758 0.099527 -0.085890 2 6 0 1.549722 -0.752218 -0.684941 3 1 0 3.612232 -0.362523 -0.004299 4 6 0 1.172658 -2.020910 0.159386 5 1 0 0.663577 -0.142340 -0.816543 6 1 0 1.859385 -1.067015 -1.677021 7 6 0 1.964593 -2.185633 1.434906 8 1 0 0.118002 -1.978016 0.405117 9 1 0 1.312497 -2.907110 -0.452420 10 1 0 3.021774 -2.349215 1.317864 11 6 0 2.492663 1.351232 0.291342 12 1 0 3.307445 1.926035 0.688898 13 1 0 1.548017 1.858013 0.215517 14 6 0 1.442484 -2.182264 2.642917 15 1 0 0.390508 -2.036614 2.807428 16 1 0 2.042835 -2.328949 3.520630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510380 0.000000 3 H 1.076146 2.206601 0.000000 4 C 2.592402 1.569918 2.954414 0.000000 5 H 2.124492 1.083754 3.066396 2.177298 0.000000 6 H 2.123148 1.085915 2.523248 2.180344 1.739368 7 C 2.827726 2.592402 2.847763 1.510380 3.307070 8 H 3.307070 2.177298 3.871315 1.083754 2.271522 9 H 3.308544 2.180344 3.458977 1.085915 2.863151 10 H 2.847763 2.954415 2.458394 2.206601 3.871316 11 C 1.316017 2.503352 2.068283 3.623695 2.608394 12 H 2.092106 3.485694 2.410583 4.518415 3.678935 13 H 2.093745 2.761184 3.039751 3.897447 2.418427 14 C 3.754465 3.623695 3.876469 2.503352 4.090947 15 H 4.243998 3.897447 4.592156 2.761184 4.098293 16 H 4.389258 4.518415 4.330700 3.485694 5.049226 6 7 8 9 10 6 H 0.000000 7 C 3.308544 0.000000 8 H 2.863152 2.124492 0.000000 9 H 2.276990 2.123148 1.739368 0.000000 10 H 3.458977 1.076146 3.066396 2.523248 0.000000 11 C 3.181731 3.754465 4.090947 4.481010 3.876470 12 H 4.080784 4.389258 5.049226 5.351795 4.330701 13 H 3.497776 4.243998 4.098293 4.817469 4.592157 14 C 4.481010 1.316017 2.608394 3.181731 2.068283 15 H 4.817469 2.093745 2.418427 3.497776 3.039751 16 H 5.351795 2.092106 3.678935 4.080783 2.410583 11 12 13 14 15 11 C 0.000000 12 H 1.073461 0.000000 13 H 1.074678 1.823267 0.000000 14 C 4.372456 4.916745 4.714578 0.000000 15 H 4.714578 5.357171 4.819331 1.074678 0.000000 16 H 4.916746 5.265248 5.357171 1.073461 1.823267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413863 -0.160725 -0.430618 2 6 0 0.784959 1.098988 0.116053 3 1 0 1.229197 -0.369321 -1.470077 4 6 0 -0.784959 1.098988 0.116053 5 1 0 1.135761 1.254070 1.129665 6 1 0 1.138495 1.944177 -0.466940 7 6 0 -1.413863 -0.160725 -0.430618 8 1 0 -1.135761 1.254070 1.129665 9 1 0 -1.138495 1.944177 -0.466939 10 1 0 -1.229197 -0.369320 -1.470077 11 6 0 2.186228 -0.970277 0.262187 12 1 0 2.632624 -1.842155 -0.176993 13 1 0 2.409666 -0.794690 1.298612 14 6 0 -2.186228 -0.970277 0.262187 15 1 0 -2.409666 -0.794690 1.298612 16 1 0 -2.632624 -1.842154 -0.176994 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7024448 2.2103091 1.7871099 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6627138677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.013411 0.000000 0.000000 Ang= -1.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722905. 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. SCF Done: E(RHF) = -231.682956610 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 0.001047621 0.001215099 -0.001622489 2 6 -0.000269415 0.001983845 -0.001669084 3 1 -0.000559847 -0.000041469 0.000493613 4 6 -0.001439639 -0.001953561 0.000951318 5 1 0.000232335 0.000021671 0.000647407 6 1 0.000451965 -0.000363067 0.000498232 7 6 0.000035892 -0.002189049 0.000642971 8 1 0.000364371 0.000465933 0.000351748 9 1 0.000669480 0.000368785 0.000011183 10 1 -0.000351631 0.000659112 0.000027382 11 6 -0.000127631 0.000165046 -0.000295686 12 1 0.000037735 -0.000333533 0.000239236 13 1 -0.000142927 -0.000393811 0.000208853 14 6 -0.000253368 -0.000258028 -0.000014142 15 1 0.000080396 0.000357601 -0.000291209 16 1 0.000224664 0.000295425 -0.000179332 ------------------------------------------------------------------- Cartesian Forces: Max 0.002189049 RMS 0.000767499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002788902 RMS 0.000546560 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 Update second derivatives using D2CorX and points 5 6 DE= -3.85D-04 DEPred=-3.89D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 2.2708D+00 8.8771D-01 Trust test= 9.90D-01 RLast= 2.96D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00315 0.01252 0.01598 Eigenvalues --- 0.02681 0.02681 0.02682 0.03116 0.03721 Eigenvalues --- 0.03747 0.05243 0.05616 0.09548 0.09573 Eigenvalues --- 0.12858 0.12993 0.14699 0.15885 0.15993 Eigenvalues --- 0.16000 0.16000 0.16019 0.20193 0.21982 Eigenvalues --- 0.22002 0.27004 0.28151 0.28519 0.36616 Eigenvalues --- 0.37171 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37280 0.37458 0.50241 Eigenvalues --- 0.53930 0.72211 RFO step: Lambda=-1.71420633D-04 EMin= 2.36824043D-03 Quartic linear search produced a step of 0.13440. Iteration 1 RMS(Cart)= 0.02416227 RMS(Int)= 0.00025102 Iteration 2 RMS(Cart)= 0.00036867 RMS(Int)= 0.00004560 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85420 0.00014 0.00055 0.00125 0.00180 2.85600 R2 2.03362 -0.00045 -0.00004 -0.00058 -0.00061 2.03301 R3 2.48691 -0.00046 -0.00059 -0.00057 -0.00116 2.48575 R4 2.96672 0.00279 0.00131 0.01027 0.01158 2.97830 R5 2.04800 -0.00026 -0.00009 -0.00096 -0.00106 2.04694 R6 2.05208 -0.00022 -0.00002 -0.00074 -0.00076 2.05132 R7 2.85420 0.00014 0.00055 0.00125 0.00180 2.85600 R8 2.04800 -0.00026 -0.00009 -0.00096 -0.00106 2.04694 R9 2.05208 -0.00022 -0.00002 -0.00074 -0.00076 2.05132 R10 2.03362 -0.00045 -0.00004 -0.00058 -0.00061 2.03301 R11 2.48691 -0.00046 -0.00059 -0.00057 -0.00116 2.48575 R12 2.02855 -0.00006 -0.00004 -0.00017 -0.00020 2.02834 R13 2.03085 -0.00007 -0.00012 -0.00015 -0.00027 2.03058 R14 2.03085 -0.00007 -0.00012 -0.00015 -0.00027 2.03058 R15 2.02855 -0.00006 -0.00004 -0.00017 -0.00020 2.02834 A1 2.02619 0.00013 0.00004 -0.00039 -0.00049 2.02571 A2 2.17353 -0.00034 -0.00024 -0.00076 -0.00115 2.17238 A3 2.08285 0.00023 0.00018 0.00220 0.00223 2.08508 A4 2.00027 0.00163 -0.00065 0.00280 0.00215 2.00241 A5 1.89978 -0.00063 -0.00008 -0.00196 -0.00204 1.89774 A6 1.89576 -0.00052 -0.00023 -0.00065 -0.00089 1.89486 A7 1.90042 -0.00051 0.00024 -0.00164 -0.00140 1.89903 A8 1.90241 -0.00064 -0.00128 -0.00444 -0.00572 1.89668 A9 1.86018 0.00062 0.00224 0.00625 0.00850 1.86868 A10 2.00027 0.00163 -0.00065 0.00280 0.00215 2.00241 A11 1.90042 -0.00051 0.00024 -0.00164 -0.00140 1.89903 A12 1.90241 -0.00064 -0.00128 -0.00444 -0.00572 1.89668 A13 1.89978 -0.00063 -0.00008 -0.00196 -0.00204 1.89774 A14 1.89576 -0.00052 -0.00023 -0.00065 -0.00089 1.89486 A15 1.86018 0.00062 0.00224 0.00625 0.00850 1.86868 A16 2.02619 0.00013 0.00004 -0.00039 -0.00049 2.02571 A17 2.17353 -0.00034 -0.00024 -0.00076 -0.00115 2.17238 A18 2.08285 0.00023 0.00018 0.00220 0.00223 2.08508 A19 2.12741 -0.00014 -0.00035 -0.00073 -0.00113 2.12628 A20 2.12847 -0.00024 -0.00073 -0.00155 -0.00233 2.12614 A21 2.02729 0.00038 0.00109 0.00235 0.00339 2.03069 A22 2.12847 -0.00024 -0.00073 -0.00155 -0.00233 2.12614 A23 2.12741 -0.00014 -0.00035 -0.00073 -0.00113 2.12628 A24 2.02729 0.00038 0.00109 0.00235 0.00339 2.03069 D1 1.12138 -0.00022 0.01076 -0.00955 0.00122 1.12260 D2 -3.02940 -0.00023 0.01056 -0.01122 -0.00066 -3.03006 D3 -1.01056 -0.00012 0.01305 -0.00522 0.00784 -1.00273 D4 -2.05831 0.00025 0.01004 0.02283 0.03286 -2.02545 D5 0.07409 0.00024 0.00984 0.02115 0.03098 0.10508 D6 2.09293 0.00035 0.01233 0.02715 0.03948 2.13241 D7 -3.11289 -0.00051 -0.00027 -0.02770 -0.02798 -3.14087 D8 0.02424 0.00006 -0.00308 -0.00641 -0.00951 0.01474 D9 -0.01055 -0.00003 -0.00101 0.00560 0.00460 -0.00594 D10 3.12659 0.00054 -0.00382 0.02689 0.02308 -3.13352 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13206 -0.00008 -0.00037 -0.00185 -0.00222 2.12983 D13 -2.12832 0.00003 0.00174 0.00226 0.00399 -2.12433 D14 -2.13206 0.00008 0.00037 0.00185 0.00222 -2.12983 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.02281 0.00010 0.00211 0.00411 0.00621 2.02902 D17 2.12832 -0.00003 -0.00174 -0.00226 -0.00399 2.12433 D18 -2.02281 -0.00010 -0.00211 -0.00411 -0.00621 -2.02902 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -1.12138 0.00022 -0.01076 0.00955 -0.00122 -1.12260 D21 2.05831 -0.00025 -0.01004 -0.02283 -0.03286 2.02545 D22 3.02940 0.00023 -0.01056 0.01122 0.00066 3.03006 D23 -0.07409 -0.00024 -0.00984 -0.02115 -0.03098 -0.10508 D24 1.01056 0.00012 -0.01305 0.00522 -0.00784 1.00273 D25 -2.09293 -0.00035 -0.01233 -0.02715 -0.03948 -2.13241 D26 -0.02424 -0.00006 0.00308 0.00641 0.00951 -0.01474 D27 3.11289 0.00051 0.00027 0.02770 0.02798 3.14087 D28 -3.12659 -0.00054 0.00382 -0.02689 -0.02308 3.13352 D29 0.01055 0.00003 0.00101 -0.00560 -0.00460 0.00594 Item Value Threshold Converged? Maximum Force 0.002789 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.090831 0.001800 NO RMS Displacement 0.024221 0.001200 NO Predicted change in Energy=-9.190687D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.646739 0.098180 -0.098504 2 6 0 1.550356 -0.754683 -0.694058 3 1 0 3.615225 -0.363704 -0.020439 4 6 0 1.171820 -2.028327 0.153564 5 1 0 0.664806 -0.143978 -0.821152 6 1 0 1.860866 -1.075431 -1.683524 7 6 0 1.964495 -2.197343 1.429189 8 1 0 0.118534 -1.981997 0.402067 9 1 0 1.315394 -2.910762 -0.462095 10 1 0 3.020710 -2.364045 1.310807 11 6 0 2.486459 1.338264 0.309888 12 1 0 3.296390 1.906143 0.726559 13 1 0 1.534531 1.833828 0.256272 14 6 0 1.446822 -2.159764 2.637860 15 1 0 0.398496 -1.988548 2.800100 16 1 0 2.050507 -2.285831 3.516358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511330 0.000000 3 H 1.075823 2.206878 0.000000 4 C 2.600184 1.576047 2.961668 0.000000 5 H 2.123423 1.083195 3.065028 2.181262 0.000000 6 H 2.123029 1.085513 2.519957 2.181213 1.744091 7 C 2.840550 2.600184 2.861566 1.511330 3.312028 8 H 3.312028 2.181262 3.876111 1.083195 2.274421 9 H 3.310349 2.181213 3.460027 1.085513 2.864834 10 H 2.861566 2.961668 2.475283 2.206878 3.876111 11 C 1.315402 2.502923 2.068798 3.617547 2.606668 12 H 2.090814 3.485223 2.410781 4.508012 3.677450 13 H 2.091733 2.757492 3.038914 3.880509 2.414328 14 C 3.745103 3.617547 3.872255 2.502923 4.079179 15 H 4.220300 3.880509 4.576342 2.757492 4.072693 16 H 4.371067 4.508012 4.318778 3.485223 5.032067 6 7 8 9 10 6 H 0.000000 7 C 3.310349 0.000000 8 H 2.864834 2.123423 0.000000 9 H 2.271094 2.123029 1.744091 0.000000 10 H 3.460027 1.075823 3.065028 2.519957 0.000000 11 C 3.192332 3.745103 4.079179 4.474547 3.872255 12 H 4.093778 4.371067 5.032067 5.342267 4.318779 13 H 3.511850 4.220301 4.072692 4.803665 4.576342 14 C 4.474547 1.315402 2.606668 3.192333 2.068798 15 H 4.803665 2.091733 2.414328 3.511850 3.038914 16 H 5.342266 2.090814 3.677451 4.093778 2.410781 11 12 13 14 15 11 C 0.000000 12 H 1.073354 0.000000 13 H 1.074534 1.824978 0.000000 14 C 4.328568 4.858557 4.650637 0.000000 15 H 4.650637 5.278824 4.729925 1.074534 0.000000 16 H 4.858557 5.187278 5.278824 1.073354 1.824978 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420275 -0.149158 -0.436493 2 6 0 0.788023 1.103872 0.124123 3 1 0 1.237642 -0.345292 -1.478401 4 6 0 -0.788023 1.103872 0.124123 5 1 0 1.137211 1.245270 1.139695 6 1 0 1.135547 1.954621 -0.453625 7 6 0 -1.420275 -0.149158 -0.436493 8 1 0 -1.137210 1.245269 1.139695 9 1 0 -1.135547 1.954621 -0.453625 10 1 0 -1.237642 -0.345291 -1.478401 11 6 0 2.164284 -0.982414 0.258071 12 1 0 2.593639 -1.861180 -0.184099 13 1 0 2.364963 -0.827214 1.302228 14 6 0 -2.164284 -0.982414 0.258071 15 1 0 -2.364962 -0.827215 1.302228 16 1 0 -2.593639 -1.861180 -0.184099 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6259699 2.2330800 1.7969862 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6883663714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004526 0.000000 0.000000 Ang= -0.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. 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. SCF Done: E(RHF) = -231.683003728 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 -0.000260330 -0.001185478 0.000709134 2 6 0.000761253 0.000650600 -0.000395376 3 1 -0.000044011 0.000281808 -0.000363468 4 6 0.000318715 -0.000838383 0.000595539 5 1 -0.000077808 -0.000195518 -0.000002231 6 1 -0.000274495 0.000018710 0.000044509 7 6 0.000413106 0.001080424 -0.000798820 8 1 0.000006492 0.000088120 -0.000190991 9 1 -0.000238595 0.000139518 -0.000035896 10 1 -0.000242232 -0.000385144 0.000080385 11 6 -0.000232748 0.000128746 0.000584623 12 1 0.000059388 0.000186131 -0.000402941 13 1 0.000081575 0.000158136 -0.000202953 14 6 -0.000104834 0.000559137 0.000298206 15 1 -0.000041657 -0.000256503 0.000072987 16 1 -0.000123819 -0.000430304 0.000007293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185478 RMS 0.000416160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568402 RMS 0.000199020 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -4.71D-05 DEPred=-9.19D-05 R= 5.13D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 2.2708D+00 3.1071D-01 Trust test= 5.13D-01 RLast= 1.04D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.00313 0.01252 0.01830 Eigenvalues --- 0.02681 0.02682 0.02819 0.03665 0.03730 Eigenvalues --- 0.03842 0.05258 0.05522 0.09457 0.09544 Eigenvalues --- 0.12802 0.12993 0.14486 0.15907 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.20056 0.22000 Eigenvalues --- 0.22005 0.26425 0.28408 0.28519 0.36483 Eigenvalues --- 0.37147 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37279 0.37406 0.48583 Eigenvalues --- 0.53930 0.72103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-9.92323151D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67473 0.32527 Iteration 1 RMS(Cart)= 0.00894725 RMS(Int)= 0.00003896 Iteration 2 RMS(Cart)= 0.00004710 RMS(Int)= 0.00000727 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85600 -0.00040 -0.00058 -0.00041 -0.00100 2.85500 R2 2.03301 -0.00019 0.00020 -0.00076 -0.00056 2.03245 R3 2.48575 0.00045 0.00038 0.00042 0.00080 2.48655 R4 2.97830 0.00005 -0.00377 0.00425 0.00049 2.97878 R5 2.04694 -0.00005 0.00034 -0.00059 -0.00025 2.04669 R6 2.05132 -0.00012 0.00025 -0.00069 -0.00044 2.05088 R7 2.85600 -0.00040 -0.00058 -0.00041 -0.00100 2.85500 R8 2.04694 -0.00005 0.00034 -0.00059 -0.00025 2.04669 R9 2.05132 -0.00012 0.00025 -0.00069 -0.00044 2.05088 R10 2.03301 -0.00019 0.00020 -0.00076 -0.00056 2.03245 R11 2.48575 0.00045 0.00038 0.00042 0.00080 2.48655 R12 2.02834 -0.00001 0.00007 -0.00015 -0.00008 2.02826 R13 2.03058 0.00001 0.00009 -0.00015 -0.00006 2.03051 R14 2.03058 0.00001 0.00009 -0.00015 -0.00006 2.03051 R15 2.02834 -0.00001 0.00007 -0.00015 -0.00008 2.02826 A1 2.02571 0.00015 0.00016 0.00074 0.00093 2.02663 A2 2.17238 -0.00015 0.00037 -0.00156 -0.00116 2.17122 A3 2.08508 0.00000 -0.00073 0.00080 0.00010 2.08518 A4 2.00241 0.00003 -0.00070 0.00085 0.00015 2.00257 A5 1.89774 0.00010 0.00066 -0.00069 -0.00003 1.89771 A6 1.89486 0.00013 0.00029 0.00088 0.00117 1.89603 A7 1.89903 -0.00019 0.00045 -0.00218 -0.00173 1.89730 A8 1.89668 -0.00003 0.00186 -0.00164 0.00022 1.89690 A9 1.86868 -0.00005 -0.00276 0.00300 0.00023 1.86891 A10 2.00241 0.00003 -0.00070 0.00085 0.00015 2.00257 A11 1.89903 -0.00019 0.00045 -0.00218 -0.00173 1.89730 A12 1.89668 -0.00003 0.00186 -0.00164 0.00022 1.89690 A13 1.89774 0.00010 0.00066 -0.00069 -0.00003 1.89771 A14 1.89486 0.00013 0.00029 0.00088 0.00117 1.89603 A15 1.86868 -0.00005 -0.00276 0.00300 0.00023 1.86891 A16 2.02571 0.00015 0.00016 0.00074 0.00093 2.02663 A17 2.17238 -0.00015 0.00037 -0.00156 -0.00116 2.17122 A18 2.08508 0.00000 -0.00073 0.00080 0.00010 2.08518 A19 2.12628 0.00003 0.00037 -0.00056 -0.00019 2.12608 A20 2.12614 0.00007 0.00076 -0.00072 0.00004 2.12618 A21 2.03069 -0.00009 -0.00110 0.00135 0.00024 2.03092 A22 2.12614 0.00007 0.00076 -0.00072 0.00004 2.12618 A23 2.12628 0.00003 0.00037 -0.00056 -0.00019 2.12608 A24 2.03069 -0.00009 -0.00110 0.00135 0.00024 2.03092 D1 1.12260 0.00026 -0.00040 0.00503 0.00463 1.12723 D2 -3.03006 0.00011 0.00021 0.00226 0.00247 -3.02759 D3 -1.00273 0.00018 -0.00255 0.00592 0.00337 -0.99936 D4 -2.02545 -0.00010 -0.01069 0.00261 -0.00808 -2.03353 D5 0.10508 -0.00025 -0.01008 -0.00017 -0.01024 0.09483 D6 2.13241 -0.00018 -0.01284 0.00349 -0.00935 2.12306 D7 -3.14087 0.00057 0.00910 0.00649 0.01559 -3.12528 D8 0.01474 -0.00004 0.00309 -0.00013 0.00296 0.01770 D9 -0.00594 0.00020 -0.00150 0.00399 0.00249 -0.00346 D10 -3.13352 -0.00041 -0.00751 -0.00263 -0.01014 3.13952 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.12983 0.00001 0.00072 -0.00197 -0.00124 2.12859 D13 -2.12433 -0.00016 -0.00130 -0.00049 -0.00179 -2.12612 D14 -2.12983 -0.00001 -0.00072 0.00196 0.00124 -2.12859 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.02902 -0.00017 -0.00202 0.00148 -0.00055 2.02847 D17 2.12433 0.00016 0.00130 0.00049 0.00179 2.12612 D18 -2.02902 0.00017 0.00202 -0.00148 0.00054 -2.02848 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -1.12260 -0.00026 0.00040 -0.00503 -0.00463 -1.12723 D21 2.02545 0.00010 0.01069 -0.00261 0.00808 2.03353 D22 3.03006 -0.00011 -0.00021 -0.00226 -0.00247 3.02759 D23 -0.10508 0.00025 0.01008 0.00017 0.01024 -0.09483 D24 1.00273 -0.00018 0.00255 -0.00592 -0.00337 0.99936 D25 -2.13241 0.00018 0.01284 -0.00349 0.00935 -2.12306 D26 -0.01474 0.00004 -0.00309 0.00013 -0.00296 -0.01770 D27 3.14087 -0.00057 -0.00910 -0.00649 -0.01560 3.12528 D28 3.13352 0.00041 0.00751 0.00263 0.01014 -3.13952 D29 0.00594 -0.00020 0.00150 -0.00399 -0.00249 0.00346 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.038333 0.001800 NO RMS Displacement 0.008945 0.001200 NO Predicted change in Energy=-2.260707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.647359 0.100076 -0.095599 2 6 0 1.551703 -0.752891 -0.691004 3 1 0 3.617087 -0.359062 -0.020954 4 6 0 1.173105 -2.026744 0.156757 5 1 0 0.665466 -0.143049 -0.816323 6 1 0 1.860788 -1.073242 -1.680790 7 6 0 1.965057 -2.195639 1.432221 8 1 0 0.120005 -1.978340 0.405081 9 1 0 1.315180 -2.909024 -0.459060 10 1 0 3.020423 -2.366638 1.315106 11 6 0 2.487259 1.343415 0.304242 12 1 0 3.299542 1.916861 0.708406 13 1 0 1.535979 1.839522 0.245095 14 6 0 1.444072 -2.166559 2.640164 15 1 0 0.394679 -2.000568 2.800713 16 1 0 2.044447 -2.306116 3.518837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510802 0.000000 3 H 1.075525 2.206781 0.000000 4 C 2.600090 1.576304 2.964083 0.000000 5 H 2.122841 1.083064 3.064530 2.180112 0.000000 6 H 2.123253 1.085281 2.519861 2.181433 1.743948 7 C 2.840789 2.600090 2.865997 1.510802 3.310289 8 H 3.310289 2.180112 3.877261 1.083064 2.271046 9 H 3.310814 2.181433 3.463094 1.085281 2.863631 10 H 2.865998 2.964084 2.484235 2.206781 3.877261 11 C 1.315826 2.502055 2.068984 3.620321 2.604645 12 H 2.091046 3.484375 2.410938 4.514207 3.675104 13 H 2.092107 2.756290 3.039007 3.884262 2.411429 14 C 3.750991 3.620321 3.882086 2.502055 4.080211 15 H 4.227990 3.884262 4.586967 2.756290 4.075126 16 H 4.383767 4.514207 4.335244 3.484375 5.037267 6 7 8 9 10 6 H 0.000000 7 C 3.310814 0.000000 8 H 2.863632 2.122841 0.000000 9 H 2.271654 2.123253 1.743948 0.000000 10 H 3.463094 1.075525 3.064530 2.519861 0.000000 11 C 3.189523 3.750992 4.080211 4.476566 3.882087 12 H 4.088886 4.383767 5.037266 5.346946 4.335245 13 H 3.506955 4.227990 4.075125 4.805547 4.586968 14 C 4.476566 1.315826 2.604645 3.189523 2.068984 15 H 4.805547 2.092107 2.411429 3.506955 3.039007 16 H 5.346946 2.091046 3.675104 4.088886 2.410938 11 12 13 14 15 11 C 0.000000 12 H 1.073309 0.000000 13 H 1.074502 1.825047 0.000000 14 C 4.343350 4.883521 4.668350 0.000000 15 H 4.668349 5.306810 4.751846 1.074502 0.000000 16 H 4.883522 5.225641 5.306811 1.073309 1.825047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420394 -0.152077 -0.435820 2 6 0 0.788152 1.101372 0.122442 3 1 0 1.242117 -0.348443 -1.478131 4 6 0 -0.788152 1.101372 0.122442 5 1 0 1.135523 1.243292 1.138424 6 1 0 1.135827 1.951931 -0.455058 7 6 0 -1.420395 -0.152077 -0.435820 8 1 0 -1.135523 1.243291 1.138425 9 1 0 -1.135827 1.951932 -0.455057 10 1 0 -1.242118 -0.348442 -1.478131 11 6 0 2.171675 -0.978862 0.259450 12 1 0 2.612820 -1.851206 -0.183719 13 1 0 2.375923 -0.818170 1.302050 14 6 0 -2.171675 -0.978862 0.259450 15 1 0 -2.375922 -0.818171 1.302051 16 1 0 -2.612820 -1.851206 -0.183720 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6525730 2.2223683 1.7925587 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6263940866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000833 0.000000 0.000000 Ang= 0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722821. 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. SCF Done: E(RHF) = -231.683024222 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 -0.000225525 -0.000067156 -0.000065510 2 6 0.000278420 0.000128629 0.000248022 3 1 0.000044762 0.000027642 0.000013325 4 6 0.000260437 0.000068141 0.000288286 5 1 -0.000082073 -0.000053352 -0.000120875 6 1 -0.000084832 0.000055918 -0.000064572 7 6 -0.000190359 0.000051152 -0.000144254 8 1 -0.000083119 -0.000056874 -0.000118524 9 1 -0.000113438 -0.000040315 -0.000000529 10 1 0.000032312 -0.000014255 0.000041208 11 6 0.000139787 -0.000119404 -0.000244225 12 1 -0.000056575 0.000039224 0.000115956 13 1 0.000005846 0.000055146 0.000073522 14 6 0.000106916 -0.000230005 -0.000170622 15 1 0.000002759 0.000044757 0.000080436 16 1 -0.000035317 0.000110752 0.000068356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288286 RMS 0.000125330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145092 RMS 0.000057530 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.05D-05 DEPred=-2.26D-05 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-02 DXNew= 2.2708D+00 1.0995D-01 Trust test= 9.07D-01 RLast= 3.67D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.00324 0.01252 0.01775 Eigenvalues --- 0.02681 0.02681 0.02852 0.03724 0.03730 Eigenvalues --- 0.04644 0.05261 0.05782 0.09175 0.09543 Eigenvalues --- 0.12971 0.12993 0.14741 0.15953 0.15998 Eigenvalues --- 0.16000 0.16000 0.16067 0.20273 0.22000 Eigenvalues --- 0.22005 0.25814 0.28062 0.28519 0.36413 Eigenvalues --- 0.37199 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37283 0.37404 0.47647 Eigenvalues --- 0.53930 0.72396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-6.68252397D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.78039 0.14427 0.07535 Iteration 1 RMS(Cart)= 0.00129909 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85500 -0.00015 0.00008 -0.00064 -0.00056 2.85444 R2 2.03245 0.00003 0.00017 -0.00010 0.00007 2.03252 R3 2.48655 -0.00005 -0.00009 -0.00001 -0.00010 2.48645 R4 2.97878 0.00008 -0.00098 0.00091 -0.00007 2.97872 R5 2.04669 0.00005 0.00013 0.00002 0.00016 2.04685 R6 2.05088 0.00002 0.00015 -0.00008 0.00007 2.05096 R7 2.85500 -0.00015 0.00008 -0.00064 -0.00056 2.85444 R8 2.04669 0.00005 0.00013 0.00002 0.00016 2.04685 R9 2.05088 0.00002 0.00015 -0.00008 0.00007 2.05096 R10 2.03245 0.00003 0.00017 -0.00010 0.00007 2.03252 R11 2.48655 -0.00005 -0.00009 -0.00001 -0.00010 2.48645 R12 2.02826 0.00002 0.00003 0.00002 0.00005 2.02831 R13 2.03051 0.00002 0.00003 0.00001 0.00004 2.03056 R14 2.03051 0.00002 0.00003 0.00001 0.00004 2.03056 R15 2.02826 0.00002 0.00003 0.00002 0.00005 2.02831 A1 2.02663 0.00000 -0.00017 0.00018 0.00002 2.02665 A2 2.17122 0.00008 0.00034 0.00003 0.00038 2.17161 A3 2.08518 -0.00009 -0.00019 -0.00022 -0.00041 2.08477 A4 2.00257 0.00003 -0.00020 0.00032 0.00013 2.00270 A5 1.89771 0.00006 0.00016 0.00059 0.00075 1.89846 A6 1.89603 -0.00001 -0.00019 0.00026 0.00007 1.89610 A7 1.89730 -0.00005 0.00049 -0.00065 -0.00016 1.89714 A8 1.89690 0.00002 0.00038 -0.00018 0.00020 1.89710 A9 1.86891 -0.00007 -0.00069 -0.00040 -0.00109 1.86782 A10 2.00257 0.00003 -0.00020 0.00032 0.00013 2.00270 A11 1.89730 -0.00005 0.00049 -0.00065 -0.00016 1.89714 A12 1.89690 0.00002 0.00038 -0.00018 0.00020 1.89710 A13 1.89771 0.00006 0.00016 0.00059 0.00075 1.89846 A14 1.89603 -0.00001 -0.00019 0.00026 0.00007 1.89610 A15 1.86891 -0.00007 -0.00069 -0.00040 -0.00109 1.86782 A16 2.02663 0.00000 -0.00017 0.00018 0.00002 2.02665 A17 2.17122 0.00008 0.00034 0.00003 0.00038 2.17161 A18 2.08518 -0.00009 -0.00019 -0.00022 -0.00041 2.08477 A19 2.12608 0.00006 0.00013 0.00018 0.00031 2.12639 A20 2.12618 0.00005 0.00017 0.00014 0.00031 2.12648 A21 2.03092 -0.00011 -0.00031 -0.00032 -0.00062 2.03030 A22 2.12618 0.00005 0.00017 0.00014 0.00031 2.12648 A23 2.12608 0.00006 0.00013 0.00018 0.00031 2.12639 A24 2.03092 -0.00011 -0.00031 -0.00032 -0.00062 2.03030 D1 1.12723 0.00000 -0.00111 -0.00029 -0.00140 1.12583 D2 -3.02759 0.00001 -0.00049 -0.00046 -0.00095 -3.02854 D3 -0.99936 -0.00004 -0.00133 -0.00047 -0.00180 -1.00116 D4 -2.03353 0.00001 -0.00070 -0.00108 -0.00179 -2.03532 D5 0.09483 0.00002 -0.00009 -0.00125 -0.00134 0.09350 D6 2.12306 -0.00003 -0.00092 -0.00127 -0.00219 2.12087 D7 -3.12528 -0.00010 -0.00132 -0.00060 -0.00192 -3.12720 D8 0.01770 0.00004 0.00007 0.00079 0.00085 0.01856 D9 -0.00346 -0.00009 -0.00089 -0.00142 -0.00231 -0.00577 D10 3.13952 0.00005 0.00049 -0.00003 0.00046 3.13998 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.12859 0.00007 0.00044 0.00050 0.00094 2.12953 D13 -2.12612 -0.00002 0.00009 -0.00042 -0.00033 -2.12645 D14 -2.12859 -0.00007 -0.00044 -0.00051 -0.00095 -2.12954 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.02847 -0.00009 -0.00035 -0.00093 -0.00128 2.02720 D17 2.12612 0.00002 -0.00009 0.00042 0.00033 2.12645 D18 -2.02848 0.00009 0.00035 0.00093 0.00127 -2.02720 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -1.12723 0.00000 0.00111 0.00029 0.00140 -1.12583 D21 2.03353 -0.00001 0.00070 0.00108 0.00179 2.03532 D22 3.02759 -0.00001 0.00049 0.00046 0.00095 3.02854 D23 -0.09483 -0.00002 0.00009 0.00125 0.00134 -0.09350 D24 0.99936 0.00004 0.00133 0.00047 0.00180 1.00116 D25 -2.12306 0.00003 0.00092 0.00127 0.00219 -2.12088 D26 -0.01770 -0.00004 -0.00007 -0.00079 -0.00085 -0.01856 D27 3.12528 0.00010 0.00132 0.00060 0.00192 3.12720 D28 -3.13952 -0.00005 -0.00049 0.00003 -0.00046 -3.13998 D29 0.00346 0.00009 0.00089 0.00142 0.00231 0.00577 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005433 0.001800 NO RMS Displacement 0.001299 0.001200 NO Predicted change in Energy=-1.177447D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.647142 0.100263 -0.095476 2 6 0 1.551693 -0.752641 -0.690599 3 1 0 3.616629 -0.359280 -0.019636 4 6 0 1.173104 -2.026464 0.157143 5 1 0 0.665087 -0.143334 -0.816631 6 1 0 1.860479 -1.072768 -1.680594 7 6 0 1.964825 -2.195506 1.432379 8 1 0 0.119700 -1.978372 0.404606 9 1 0 1.314772 -2.908879 -0.458645 10 1 0 3.020442 -2.365249 1.315353 11 6 0 2.487978 1.344224 0.302625 12 1 0 3.299931 1.917081 0.708359 13 1 0 1.537181 1.841237 0.242928 14 6 0 1.443977 -2.168491 2.640371 15 1 0 0.394517 -2.003443 2.801601 16 1 0 2.044694 -2.306376 3.519108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510505 0.000000 3 H 1.075563 2.206555 0.000000 4 C 2.599919 1.576269 2.963371 0.000000 5 H 2.123193 1.083148 3.064871 2.180022 0.000000 6 H 2.123073 1.085320 2.520299 2.181582 1.743343 7 C 2.840855 2.599919 2.865053 1.510505 3.310404 8 H 3.310403 2.180022 3.876848 1.083148 2.270734 9 H 3.310897 2.181582 3.462907 1.085320 2.863300 10 H 2.865055 2.963371 2.482246 2.206555 3.876849 11 C 1.315772 2.501992 2.068726 3.620994 2.605474 12 H 2.091198 3.484370 2.410828 4.514287 3.676045 13 H 2.092253 2.756789 3.038966 3.885747 2.412827 14 C 3.752294 3.620994 3.881919 2.501992 4.081519 15 H 4.230006 3.885747 4.587445 2.756789 4.077354 16 H 4.384071 4.514287 4.334152 3.484370 5.037927 6 7 8 9 10 6 H 0.000000 7 C 3.310896 0.000000 8 H 2.863301 2.123193 0.000000 9 H 2.272061 2.123073 1.743343 0.000000 10 H 3.462906 1.075563 3.064871 2.520299 0.000000 11 C 3.188850 3.752295 4.081517 4.477145 3.881922 12 H 4.088804 4.384072 5.037925 5.347209 4.334155 13 H 3.506549 4.230008 4.077353 4.806795 4.587448 14 C 4.477144 1.315772 2.605474 3.188850 2.068726 15 H 4.806794 2.092253 2.412827 3.506549 3.038966 16 H 5.347208 2.091198 3.676045 4.088804 2.410828 11 12 13 14 15 11 C 0.000000 12 H 1.073337 0.000000 13 H 1.074524 1.824738 0.000000 14 C 4.346741 4.885605 4.672723 0.000000 15 H 4.672722 5.309764 4.757526 1.074524 0.000000 16 H 4.885605 5.226234 5.309767 1.073337 1.824738 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420427 -0.152517 -0.435394 2 6 0 0.788135 1.100975 0.121911 3 1 0 1.241122 -0.350306 -1.477298 4 6 0 -0.788134 1.100975 0.121912 5 1 0 1.135368 1.244535 1.137799 6 1 0 1.136030 1.951323 -0.455842 7 6 0 -1.420428 -0.152516 -0.435394 8 1 0 -1.135366 1.244533 1.137801 9 1 0 -1.136031 1.951323 -0.455839 10 1 0 -1.241124 -0.350303 -1.477298 11 6 0 2.173371 -0.978003 0.259520 12 1 0 2.613117 -1.851562 -0.182713 13 1 0 2.378764 -0.816726 1.301827 14 6 0 -2.173370 -0.978003 0.259520 15 1 0 -2.378762 -0.816728 1.301828 16 1 0 -2.613117 -1.851562 -0.182714 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6573577 2.2205678 1.7916186 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6200459083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_syn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000288 0.000000 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722877. 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. SCF Done: E(RHF) = -231.683025405 A.U. after 8 cycles NFock= 8 Conv=0.78D-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 -0.000053597 -0.000003050 -0.000075154 2 6 0.000086991 0.000076076 0.000024727 3 1 0.000007181 0.000005597 0.000023839 4 6 0.000053802 -0.000035557 0.000099033 5 1 -0.000012296 -0.000007362 -0.000014730 6 1 -0.000021945 -0.000009396 -0.000022786 7 6 -0.000065640 -0.000043596 -0.000048182 8 1 -0.000011822 -0.000005771 -0.000015772 9 1 -0.000021663 -0.000008409 -0.000023447 10 1 0.000010342 0.000016219 0.000016768 11 6 0.000018064 -0.000039343 0.000019346 12 1 -0.000004585 0.000021331 -0.000008399 13 1 -0.000000675 0.000020526 0.000010306 14 6 0.000036251 0.000021848 -0.000021378 15 1 -0.000005902 0.000002937 0.000022011 16 1 -0.000014506 -0.000012051 0.000013818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099033 RMS 0.000034146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079668 RMS 0.000019746 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.18D-06 DEPred=-1.18D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.95D-03 DXNew= 2.2708D+00 2.3845D-02 Trust test= 1.00D+00 RLast= 7.95D-03 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.00323 0.01251 0.01940 Eigenvalues --- 0.02681 0.02681 0.02964 0.03725 0.03727 Eigenvalues --- 0.04857 0.05260 0.05471 0.08759 0.09545 Eigenvalues --- 0.12995 0.13104 0.14334 0.15662 0.15998 Eigenvalues --- 0.16000 0.16000 0.16007 0.20029 0.22000 Eigenvalues --- 0.22003 0.24579 0.27903 0.28519 0.36365 Eigenvalues --- 0.37137 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37296 0.37400 0.46734 Eigenvalues --- 0.53930 0.72203 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-6.06115537D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13902 -0.10112 -0.02146 -0.01643 Iteration 1 RMS(Cart)= 0.00018629 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85444 -0.00003 -0.00009 -0.00013 -0.00022 2.85422 R2 2.03252 0.00001 -0.00002 0.00005 0.00003 2.03255 R3 2.48645 0.00001 0.00000 0.00002 0.00002 2.48647 R4 2.97872 0.00008 0.00020 0.00010 0.00030 2.97901 R5 2.04685 0.00001 0.00000 0.00004 0.00003 2.04689 R6 2.05096 0.00002 -0.00002 0.00007 0.00005 2.05101 R7 2.85444 -0.00003 -0.00009 -0.00013 -0.00022 2.85422 R8 2.04685 0.00001 0.00000 0.00004 0.00003 2.04689 R9 2.05096 0.00002 -0.00002 0.00007 0.00005 2.05101 R10 2.03252 0.00001 -0.00002 0.00005 0.00003 2.03255 R11 2.48645 0.00001 0.00000 0.00002 0.00002 2.48647 R12 2.02831 0.00000 0.00000 0.00002 0.00002 2.02833 R13 2.03056 0.00001 0.00000 0.00003 0.00003 2.03059 R14 2.03056 0.00001 0.00000 0.00003 0.00003 2.03059 R15 2.02831 0.00000 0.00000 0.00002 0.00002 2.02833 A1 2.02665 0.00001 0.00003 0.00000 0.00003 2.02668 A2 2.17161 0.00002 -0.00001 0.00017 0.00016 2.17176 A3 2.08477 -0.00003 -0.00002 -0.00016 -0.00018 2.08459 A4 2.00270 0.00006 0.00006 0.00009 0.00014 2.00284 A5 1.89846 -0.00001 0.00007 0.00009 0.00016 1.89862 A6 1.89610 0.00000 0.00004 0.00019 0.00023 1.89633 A7 1.89714 -0.00002 -0.00011 -0.00006 -0.00017 1.89696 A8 1.89710 -0.00002 -0.00006 -0.00006 -0.00012 1.89699 A9 1.86782 0.00000 0.00000 -0.00027 -0.00027 1.86755 A10 2.00270 0.00006 0.00006 0.00009 0.00014 2.00284 A11 1.89714 -0.00002 -0.00011 -0.00006 -0.00017 1.89696 A12 1.89710 -0.00002 -0.00006 -0.00006 -0.00012 1.89699 A13 1.89846 -0.00001 0.00007 0.00009 0.00016 1.89862 A14 1.89610 0.00000 0.00004 0.00019 0.00023 1.89633 A15 1.86782 0.00000 0.00000 -0.00027 -0.00027 1.86755 A16 2.02665 0.00001 0.00003 0.00000 0.00003 2.02668 A17 2.17161 0.00002 -0.00001 0.00017 0.00016 2.17176 A18 2.08477 -0.00003 -0.00002 -0.00016 -0.00018 2.08459 A19 2.12639 0.00001 0.00002 0.00009 0.00010 2.12649 A20 2.12648 0.00002 0.00001 0.00012 0.00013 2.12661 A21 2.03030 -0.00003 -0.00002 -0.00020 -0.00023 2.03008 A22 2.12648 0.00002 0.00001 0.00012 0.00013 2.12661 A23 2.12639 0.00001 0.00002 0.00009 0.00010 2.12649 A24 2.03030 -0.00003 -0.00002 -0.00020 -0.00023 2.03008 D1 1.12583 0.00000 0.00000 -0.00029 -0.00029 1.12554 D2 -3.02854 0.00000 -0.00005 -0.00025 -0.00029 -3.02884 D3 -1.00116 -0.00001 0.00001 -0.00041 -0.00041 -1.00157 D4 -2.03532 0.00001 -0.00001 0.00036 0.00034 -2.03498 D5 0.09350 0.00001 -0.00006 0.00040 0.00033 0.09383 D6 2.12087 0.00000 -0.00001 0.00023 0.00022 2.12110 D7 -3.12720 0.00001 -0.00014 0.00020 0.00007 -3.12713 D8 0.01856 0.00000 0.00007 -0.00044 -0.00036 0.01819 D9 -0.00577 0.00002 -0.00015 0.00087 0.00072 -0.00505 D10 3.13998 0.00001 0.00006 0.00023 0.00029 3.14027 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.12953 0.00001 0.00005 0.00012 0.00017 2.12970 D13 -2.12645 -0.00002 -0.00005 -0.00026 -0.00031 -2.12676 D14 -2.12954 -0.00001 -0.00005 -0.00013 -0.00017 -2.12971 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.02720 -0.00003 -0.00010 -0.00039 -0.00048 2.02672 D17 2.12645 0.00002 0.00005 0.00026 0.00031 2.12675 D18 -2.02720 0.00003 0.00010 0.00038 0.00048 -2.02673 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -1.12583 0.00000 0.00000 0.00029 0.00029 -1.12554 D21 2.03532 -0.00001 0.00001 -0.00036 -0.00034 2.03498 D22 3.02854 0.00000 0.00005 0.00025 0.00029 3.02884 D23 -0.09350 -0.00001 0.00006 -0.00040 -0.00034 -0.09383 D24 1.00116 0.00001 -0.00001 0.00041 0.00041 1.00157 D25 -2.12088 0.00000 0.00001 -0.00023 -0.00022 -2.12110 D26 -0.01856 0.00000 -0.00007 0.00044 0.00036 -0.01819 D27 3.12720 -0.00001 0.00014 -0.00020 -0.00007 3.12713 D28 -3.13998 -0.00001 -0.00006 -0.00023 -0.00029 -3.14027 D29 0.00577 -0.00002 0.00015 -0.00087 -0.00072 0.00505 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-9.066469D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0756 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3158 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5763 -DE/DX = 0.0001 ! ! R5 R(2,5) 1.0831 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0853 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5105 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0831 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0853 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0756 -DE/DX = 0.0 ! ! R11 R(7,14) 1.3158 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0745 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.1184 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.4238 -DE/DX = 0.0 ! ! A3 A(3,1,11) 119.4485 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.746 -DE/DX = 0.0001 ! ! A5 A(1,2,5) 108.774 -DE/DX = 0.0 ! ! A6 A(1,2,6) 108.6388 -DE/DX = 0.0 ! ! A7 A(4,2,5) 108.6978 -DE/DX = 0.0 ! ! A8 A(4,2,6) 108.696 -DE/DX = 0.0 ! ! A9 A(5,2,6) 107.0181 -DE/DX = 0.0 ! ! A10 A(2,4,7) 114.746 -DE/DX = 0.0001 ! ! A11 A(2,4,8) 108.6978 -DE/DX = 0.0 ! ! A12 A(2,4,9) 108.696 -DE/DX = 0.0 ! ! A13 A(7,4,8) 108.774 -DE/DX = 0.0 ! ! A14 A(7,4,9) 108.6388 -DE/DX = 0.0 ! ! A15 A(8,4,9) 107.0181 -DE/DX = 0.0 ! ! A16 A(4,7,10) 116.1184 -DE/DX = 0.0 ! ! A17 A(4,7,14) 124.4238 -DE/DX = 0.0 ! ! A18 A(10,7,14) 119.4485 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.8333 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.8385 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3278 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8385 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8333 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3278 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 64.5053 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -173.5226 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) -57.3623 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -116.6151 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 5.3569 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 121.5172 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -179.1752 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 1.0632 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -0.3306 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 179.9079 -DE/DX = 0.0 ! ! D11 D(1,2,4,7) -0.0001 -DE/DX = 0.0 ! ! D12 D(1,2,4,8) 122.0133 -DE/DX = 0.0 ! ! D13 D(1,2,4,9) -121.8367 -DE/DX = 0.0 ! ! D14 D(5,2,4,7) -122.0135 -DE/DX = 0.0 ! ! D15 D(5,2,4,8) -0.0001 -DE/DX = 0.0 ! ! D16 D(5,2,4,9) 116.1499 -DE/DX = 0.0 ! ! D17 D(6,2,4,7) 121.8365 -DE/DX = 0.0 ! ! D18 D(6,2,4,8) -116.1501 -DE/DX = 0.0 ! ! D19 D(6,2,4,9) -0.0001 -DE/DX = 0.0 ! ! D20 D(2,4,7,10) -64.5053 -DE/DX = 0.0 ! ! D21 D(2,4,7,14) 116.6151 -DE/DX = 0.0 ! ! D22 D(8,4,7,10) 173.5226 -DE/DX = 0.0 ! ! D23 D(8,4,7,14) -5.3569 -DE/DX = 0.0 ! ! D24 D(9,4,7,10) 57.3623 -DE/DX = 0.0 ! ! D25 D(9,4,7,14) -121.5172 -DE/DX = 0.0 ! ! D26 D(4,7,14,15) -1.0632 -DE/DX = 0.0 ! ! D27 D(4,7,14,16) 179.1752 -DE/DX = 0.0 ! ! D28 D(10,7,14,15) -179.9079 -DE/DX = 0.0 ! ! D29 D(10,7,14,16) 0.3306 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.647142 0.100263 -0.095476 2 6 0 1.551693 -0.752641 -0.690599 3 1 0 3.616629 -0.359280 -0.019636 4 6 0 1.173104 -2.026464 0.157143 5 1 0 0.665087 -0.143334 -0.816631 6 1 0 1.860479 -1.072768 -1.680594 7 6 0 1.964825 -2.195506 1.432379 8 1 0 0.119700 -1.978372 0.404606 9 1 0 1.314772 -2.908879 -0.458645 10 1 0 3.020442 -2.365249 1.315353 11 6 0 2.487978 1.344224 0.302625 12 1 0 3.299931 1.917081 0.708359 13 1 0 1.537181 1.841237 0.242928 14 6 0 1.443977 -2.168491 2.640371 15 1 0 0.394517 -2.003443 2.801601 16 1 0 2.044694 -2.306376 3.519108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510505 0.000000 3 H 1.075563 2.206555 0.000000 4 C 2.599919 1.576269 2.963371 0.000000 5 H 2.123193 1.083148 3.064871 2.180022 0.000000 6 H 2.123073 1.085320 2.520299 2.181582 1.743343 7 C 2.840855 2.599919 2.865053 1.510505 3.310404 8 H 3.310403 2.180022 3.876848 1.083148 2.270734 9 H 3.310897 2.181582 3.462907 1.085320 2.863300 10 H 2.865055 2.963371 2.482246 2.206555 3.876849 11 C 1.315772 2.501992 2.068726 3.620994 2.605474 12 H 2.091198 3.484370 2.410828 4.514287 3.676045 13 H 2.092253 2.756789 3.038966 3.885747 2.412827 14 C 3.752294 3.620994 3.881919 2.501992 4.081519 15 H 4.230006 3.885747 4.587445 2.756789 4.077354 16 H 4.384071 4.514287 4.334152 3.484370 5.037927 6 7 8 9 10 6 H 0.000000 7 C 3.310896 0.000000 8 H 2.863301 2.123193 0.000000 9 H 2.272061 2.123073 1.743343 0.000000 10 H 3.462906 1.075563 3.064871 2.520299 0.000000 11 C 3.188850 3.752295 4.081517 4.477145 3.881922 12 H 4.088804 4.384072 5.037925 5.347209 4.334155 13 H 3.506549 4.230008 4.077353 4.806795 4.587448 14 C 4.477144 1.315772 2.605474 3.188850 2.068726 15 H 4.806794 2.092253 2.412827 3.506549 3.038966 16 H 5.347208 2.091198 3.676045 4.088804 2.410828 11 12 13 14 15 11 C 0.000000 12 H 1.073337 0.000000 13 H 1.074524 1.824738 0.000000 14 C 4.346741 4.885605 4.672723 0.000000 15 H 4.672722 5.309764 4.757526 1.074524 0.000000 16 H 4.885605 5.226234 5.309767 1.073337 1.824738 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420427 -0.152517 -0.435394 2 6 0 0.788135 1.100975 0.121911 3 1 0 1.241122 -0.350306 -1.477298 4 6 0 -0.788134 1.100975 0.121912 5 1 0 1.135368 1.244535 1.137799 6 1 0 1.136030 1.951323 -0.455842 7 6 0 -1.420428 -0.152516 -0.435394 8 1 0 -1.135366 1.244533 1.137801 9 1 0 -1.136031 1.951323 -0.455839 10 1 0 -1.241124 -0.350303 -1.477298 11 6 0 2.173371 -0.978003 0.259520 12 1 0 2.613117 -1.851562 -0.182713 13 1 0 2.378764 -0.816726 1.301827 14 6 0 -2.173370 -0.978003 0.259520 15 1 0 -2.378762 -0.816728 1.301828 16 1 0 -2.613117 -1.851562 -0.182714 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6573577 2.2205678 1.7916186 ********************************************************************** 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 -- -11.17055 -11.16997 -11.16891 -11.16853 -11.15426 Alpha occ. eigenvalues -- -11.15424 -1.09485 -1.04823 -0.97384 -0.86739 Alpha occ. eigenvalues -- -0.77448 -0.73384 -0.65967 -0.62207 -0.60855 Alpha occ. eigenvalues -- -0.58591 -0.56072 -0.52194 -0.49430 -0.48284 Alpha occ. eigenvalues -- -0.45680 -0.35933 -0.35720 Alpha virt. eigenvalues -- 0.18069 0.20819 0.27379 0.27746 0.30856 Alpha virt. eigenvalues -- 0.31411 0.33360 0.33517 0.35614 0.38018 Alpha virt. eigenvalues -- 0.41247 0.43391 0.45786 0.46625 0.58424 Alpha virt. eigenvalues -- 0.58879 0.63455 0.84358 0.93005 0.94801 Alpha virt. eigenvalues -- 0.95189 0.97839 1.01084 1.01899 1.08049 Alpha virt. eigenvalues -- 1.08246 1.08909 1.10400 1.12356 1.13131 Alpha virt. eigenvalues -- 1.17536 1.20611 1.27062 1.31018 1.32947 Alpha virt. eigenvalues -- 1.34756 1.35954 1.37639 1.40344 1.41665 Alpha virt. eigenvalues -- 1.42754 1.46252 1.59597 1.69095 1.69386 Alpha virt. eigenvalues -- 1.76533 1.92016 1.96150 2.14991 2.23624 Alpha virt. eigenvalues -- 2.65476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.264869 0.272953 0.399246 -0.065262 -0.051275 -0.050428 2 C 0.272953 5.449594 -0.040185 0.219713 0.394200 0.386936 3 H 0.399246 -0.040185 0.460018 -0.000009 0.002229 -0.000617 4 C -0.065262 0.219713 -0.000009 5.449594 -0.038785 -0.045257 5 H -0.051275 0.394200 0.002229 -0.038785 0.491274 -0.024090 6 H -0.050428 0.386936 -0.000617 -0.045257 -0.024090 0.508864 7 C -0.015126 -0.065262 0.000221 0.272953 0.002641 0.002741 8 H 0.002641 -0.038785 -0.000007 0.394200 -0.004433 0.001907 9 H 0.002741 -0.045257 0.000061 0.386936 0.001907 -0.003622 10 H 0.000221 -0.000009 0.001109 -0.040185 -0.000007 0.000061 11 C 0.549233 -0.080412 -0.040877 0.001362 0.001160 0.001019 12 H -0.051132 0.002691 -0.002059 -0.000067 0.000068 -0.000069 13 H -0.055182 -0.001795 0.002321 0.000012 0.002469 0.000068 14 C 0.000061 0.001362 -0.000010 -0.080412 -0.000008 -0.000034 15 H 0.000023 0.000012 0.000001 -0.001795 -0.000005 -0.000001 16 H 0.000013 -0.000067 -0.000002 0.002691 0.000001 0.000001 7 8 9 10 11 12 1 C -0.015126 0.002641 0.002741 0.000221 0.549233 -0.051132 2 C -0.065262 -0.038785 -0.045257 -0.000009 -0.080412 0.002691 3 H 0.000221 -0.000007 0.000061 0.001109 -0.040877 -0.002059 4 C 0.272953 0.394200 0.386936 -0.040185 0.001362 -0.000067 5 H 0.002641 -0.004433 0.001907 -0.000007 0.001160 0.000068 6 H 0.002741 0.001907 -0.003622 0.000061 0.001019 -0.000069 7 C 5.264869 -0.051275 -0.050428 0.399246 0.000061 0.000013 8 H -0.051275 0.491274 -0.024090 0.002229 -0.000008 0.000001 9 H -0.050428 -0.024090 0.508864 -0.000617 -0.000034 0.000001 10 H 0.399246 0.002229 -0.000617 0.460018 -0.000010 -0.000002 11 C 0.000061 -0.000008 -0.000034 -0.000010 5.188413 0.395923 12 H 0.000013 0.000001 0.000001 -0.000002 0.395923 0.467935 13 H 0.000023 -0.000005 -0.000001 0.000001 0.400212 -0.021761 14 C 0.549233 0.001160 0.001019 -0.040877 -0.000239 0.000005 15 H -0.055182 0.002469 0.000068 0.002321 -0.000006 0.000000 16 H -0.051132 0.000068 -0.000069 -0.002059 0.000005 0.000000 13 14 15 16 1 C -0.055182 0.000061 0.000023 0.000013 2 C -0.001795 0.001362 0.000012 -0.000067 3 H 0.002321 -0.000010 0.000001 -0.000002 4 C 0.000012 -0.080412 -0.001795 0.002691 5 H 0.002469 -0.000008 -0.000005 0.000001 6 H 0.000068 -0.000034 -0.000001 0.000001 7 C 0.000023 0.549233 -0.055182 -0.051132 8 H -0.000005 0.001160 0.002469 0.000068 9 H -0.000001 0.001019 0.000068 -0.000069 10 H 0.000001 -0.040877 0.002321 -0.002059 11 C 0.400212 -0.000239 -0.000006 0.000005 12 H -0.021761 0.000005 0.000000 0.000000 13 H 0.470746 -0.000006 0.000000 0.000000 14 C -0.000006 5.188413 0.400212 0.395923 15 H 0.000000 0.400212 0.470746 -0.021761 16 H 0.000000 0.395923 -0.021761 0.467935 Mulliken charges: 1 1 C -0.203595 2 C -0.455690 3 H 0.218558 4 C -0.455690 5 H 0.222653 6 H 0.222520 7 C -0.203595 8 H 0.222653 9 H 0.222520 10 H 0.218558 11 C -0.415800 12 H 0.208456 13 H 0.202898 14 C -0.415800 15 H 0.202898 16 H 0.208456 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014963 2 C -0.010517 4 C -0.010517 7 C 0.014963 11 C -0.004447 14 C -0.004446 Electronic spatial extent (au): = 733.2026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3537 Z= -0.0898 Tot= 0.3650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5596 YY= -38.2684 ZZ= -36.4912 XY= 0.0000 XZ= 0.0000 YZ= 0.5944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7865 YY= 0.5046 ZZ= 2.2819 XY= 0.0000 XZ= 0.0000 YZ= 0.5944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.3005 ZZZ= 0.5623 XYY= 0.0000 XXY= -7.5887 XXZ= 4.7165 XZZ= 0.0000 YZZ= -0.2483 YYZ= -2.0077 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -702.3283 YYYY= -256.3713 ZZZZ= -92.0443 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 0.7198 ZZZX= 0.0000 ZZZY= 2.1368 XXYY= -137.1888 XXZZ= -118.9544 YYZZ= -59.4560 XXYZ= 0.5002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186200459083D+02 E-N=-9.754949566663D+02 KE= 2.312656756491D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP61|FOpt|RHF|3-21G|C6H10|JG2011|03-Feb-20 14|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,2.6 471421238,0.1002630891,-0.095476245|C,1.5516931217,-0.7526406575,-0.69 05993926|H,3.6166285233,-0.35927966,-0.0196358142|C,1.1731035212,-2.02 64644561,0.157142889|H,0.6650867036,-0.1433340666,-0.8166312453|H,1.86 04791795,-1.0727682975,-1.6805941812|C,1.9648246506,-2.195506179,1.432 3791133|H,0.1197002576,-1.9783722673,0.4046064118|H,1.31477243,-2.9088 792098,-0.4586446867|H,3.02044179,-2.3652485162,1.3153526655|C,2.48797 79835,1.3442237351,0.3026254503|H,3.2999312113,1.9170806061,0.70835891 09|H,1.53718086,1.8412370538,0.2429275965|C,1.4439768971,-2.1684913416 ,2.6403708708|H,0.3945174065,-2.0034432442,2.8016009692|H,2.0446938304 ,-2.3063758382,3.5191084378||Version=EM64W-G09RevD.01|State=1-A|HF=-23 1.6830254|RMSD=7.784e-009|RMSF=3.415e-005|Dipole=-0.0167564,-0.0755241 ,-0.1209661|Quadrupole=1.59729,-1.1773463,-0.4199436,-0.8190876,0.4077 543,0.9780736|PG=C01 [X(C6H10)]||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 03 13:21:20 2014.