Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3828. 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 21-Oct-2013 ****************************************** %chk=H:\Y3C Physical\lkb_apphexadiene_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 -6.68839 1.16464 -0.22634 H -6.07936 2.04438 -0.2188 H -7.75459 1.25185 -0.20357 C -6.10936 -0.06003 -0.26473 H -6.72167 -0.93706 -0.23651 C -4.57487 -0.18889 -0.24647 H -4.16687 0.28401 -1.11527 H -4.18768 0.28379 0.63191 C -4.18485 -1.67868 -0.24201 H -4.59285 -2.15158 0.62678 H -4.57204 -2.15136 -1.1204 C -2.65036 -1.80754 -0.22376 H -2.0389 -0.93052 -0.18074 C -2.07241 -3.03222 -0.1719 H -2.68144 -3.91195 -0.17909 H -1.00705 -3.11943 -0.12377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 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(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6996 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0672 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0868 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0868 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0672 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6996 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 177.8036 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 2.1964 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -2.1964 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -177.8036 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -62.2049 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 57.7951 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 177.7951 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 122.2049 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -117.7951 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 2.2049 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 2.2049 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 177.7951 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -117.7951 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 57.7951 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 122.2049 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -62.2049 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 2.1964 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -177.8036 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 177.8036 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -2.1964 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 -6.688389 1.164641 -0.226342 2 1 0 -6.079365 2.044376 -0.218803 3 1 0 -7.754586 1.251848 -0.203574 4 6 0 -6.109360 -0.060030 -0.264728 5 1 0 -6.721674 -0.937056 -0.236508 6 6 0 -4.574869 -0.188889 -0.246470 7 1 0 -4.166873 0.284011 -1.115265 8 1 0 -4.187680 0.283790 0.631913 9 6 0 -4.184852 -1.678677 -0.242014 10 1 0 -4.592848 -2.151577 0.626781 11 1 0 -4.572041 -2.151356 -1.120398 12 6 0 -2.650361 -1.807536 -0.223756 13 1 0 -2.038895 -0.930519 -0.180741 14 6 0 -2.072407 -3.032219 -0.171901 15 1 0 -2.681435 -3.911953 -0.179089 16 1 0 -1.007054 -3.119434 -0.123771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.101985 3.049887 2.420597 1.070000 0.000000 6 C 2.509864 2.692906 3.491155 1.540000 2.273461 7 H 2.814913 2.749574 3.826170 2.148263 2.964832 8 H 2.786763 2.720634 3.789195 2.148263 2.943764 9 C 3.788456 4.177420 4.618707 2.514809 2.643010 10 H 4.014525 4.531088 4.719044 2.732978 2.598505 11 H 4.034117 4.548523 4.748785 2.732978 2.622348 12 C 5.013932 5.157065 5.950912 3.875582 4.163351 13 H 5.099958 5.017653 6.118200 4.163351 4.683116 14 C 6.238901 6.467590 7.116277 5.013932 5.099958 15 H 6.467590 6.857504 7.238943 5.157065 5.017653 16 H 7.116277 7.238943 8.040129 5.950912 6.118200 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.643010 2.622348 2.598505 2.273461 2.943764 14 C 3.788456 4.034117 4.014525 2.509864 2.786763 15 H 4.177420 4.548523 4.531088 2.692906 2.720634 16 H 4.618707 4.748785 4.719044 3.491155 3.789195 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.964832 1.070000 0.000000 14 C 2.814913 1.355200 2.101985 0.000000 15 H 2.749574 2.105120 3.049887 1.070000 0.000000 16 H 3.826170 2.105120 2.420597 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120345 3.117128 -0.026331 2 1 0 -1.185652 3.217230 -0.026506 3 1 0 0.498941 3.988982 -0.061782 4 6 0 0.444560 1.886107 0.018793 5 1 0 1.509634 1.789944 -0.016827 6 6 0 -0.444560 0.628702 0.018793 7 1 0 -1.062324 0.628702 0.892444 8 1 0 -1.062325 0.628702 -0.854858 9 6 0 0.444560 -0.628702 0.018793 10 1 0 1.062325 -0.628702 -0.854858 11 1 0 1.062324 -0.628702 0.892444 12 6 0 -0.444560 -1.886107 0.018793 13 1 0 -1.509634 -1.789944 -0.016827 14 6 0 0.120345 -3.117128 -0.026331 15 1 0 1.185652 -3.217230 -0.026506 16 1 0 -0.498941 -3.988982 -0.061782 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8962970 1.2885686 1.2285575 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.5774391146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.15D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.677020547 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17712 -11.17708 -11.16579 -11.16559 -11.15946 Alpha occ. eigenvalues -- -11.15944 -1.09372 -1.04169 -0.97235 -0.85510 Alpha occ. eigenvalues -- -0.77465 -0.75039 -0.64013 -0.63498 -0.61833 Alpha occ. eigenvalues -- -0.58734 -0.55906 -0.52229 -0.50140 -0.48894 Alpha occ. eigenvalues -- -0.45709 -0.35326 -0.35167 Alpha virt. eigenvalues -- 0.16377 0.18979 0.28288 0.29561 0.30518 Alpha virt. eigenvalues -- 0.31494 0.32429 0.34198 0.36242 0.37153 Alpha virt. eigenvalues -- 0.39469 0.42030 0.45170 0.46754 0.50803 Alpha virt. eigenvalues -- 0.57526 0.57798 0.88703 0.89941 0.94224 Alpha virt. eigenvalues -- 0.95904 0.99876 1.00170 1.03405 1.05609 Alpha virt. eigenvalues -- 1.06885 1.09098 1.09839 1.10160 1.14838 Alpha virt. eigenvalues -- 1.19924 1.22284 1.29127 1.33233 1.34035 Alpha virt. eigenvalues -- 1.37840 1.39244 1.41072 1.41561 1.43997 Alpha virt. eigenvalues -- 1.44214 1.46489 1.58839 1.64494 1.66536 Alpha virt. eigenvalues -- 1.74258 1.76125 2.01777 2.05380 2.15388 Alpha virt. eigenvalues -- 2.63617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218119 0.400472 0.394101 0.540238 -0.040011 -0.087685 2 H 0.400472 0.463861 -0.019006 -0.054654 0.002006 -0.001149 3 H 0.394101 -0.019006 0.463847 -0.050351 -0.001378 0.002548 4 C 0.540238 -0.054654 -0.050351 5.283459 0.400143 0.272649 5 H -0.040011 0.002006 -0.001378 0.400143 0.446776 -0.032931 6 C -0.087685 -0.001149 0.002548 0.272649 -0.032931 5.444470 7 H -0.001506 0.000742 -0.000018 -0.044563 0.001562 0.387212 8 H -0.002131 0.000769 -0.000012 -0.044658 0.001600 0.388644 9 C 0.003464 0.000008 -0.000069 -0.076036 -0.003176 0.243306 10 H 0.000055 0.000002 0.000000 -0.000668 0.001154 -0.044641 11 H 0.000054 0.000002 0.000000 -0.000665 0.001032 -0.043945 12 C -0.000074 0.000001 0.000000 0.004550 0.000063 -0.076036 13 H -0.000001 0.000000 0.000000 0.000063 0.000002 -0.003176 14 C 0.000000 0.000000 0.000000 -0.000074 -0.000001 0.003464 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000008 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000069 7 8 9 10 11 12 1 C -0.001506 -0.002131 0.003464 0.000055 0.000054 -0.000074 2 H 0.000742 0.000769 0.000008 0.000002 0.000002 0.000001 3 H -0.000018 -0.000012 -0.000069 0.000000 0.000000 0.000000 4 C -0.044563 -0.044658 -0.076036 -0.000668 -0.000665 0.004550 5 H 0.001562 0.001600 -0.003176 0.001154 0.001032 0.000063 6 C 0.387212 0.388644 0.243306 -0.044641 -0.043945 -0.076036 7 H 0.489159 -0.023788 -0.043945 0.003147 -0.001927 -0.000665 8 H -0.023788 0.489192 -0.044641 -0.001911 0.003147 -0.000668 9 C -0.043945 -0.044641 5.444470 0.388644 0.387212 0.272649 10 H 0.003147 -0.001911 0.388644 0.489192 -0.023788 -0.044658 11 H -0.001927 0.003147 0.387212 -0.023788 0.489159 -0.044563 12 C -0.000665 -0.000668 0.272649 -0.044658 -0.044563 5.283459 13 H 0.001032 0.001154 -0.032931 0.001600 0.001562 0.400143 14 C 0.000054 0.000055 -0.087685 -0.002131 -0.001506 0.540238 15 H 0.000002 0.000002 -0.001149 0.000769 0.000742 -0.054654 16 H 0.000000 0.000000 0.002548 -0.000012 -0.000018 -0.050351 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000063 -0.000074 0.000001 0.000000 5 H 0.000002 -0.000001 0.000000 0.000000 6 C -0.003176 0.003464 0.000008 -0.000069 7 H 0.001032 0.000054 0.000002 0.000000 8 H 0.001154 0.000055 0.000002 0.000000 9 C -0.032931 -0.087685 -0.001149 0.002548 10 H 0.001600 -0.002131 0.000769 -0.000012 11 H 0.001562 -0.001506 0.000742 -0.000018 12 C 0.400143 0.540238 -0.054654 -0.050351 13 H 0.446776 -0.040011 0.002006 -0.001378 14 C -0.040011 5.218119 0.400472 0.394101 15 H 0.002006 0.400472 0.463861 -0.019006 16 H -0.001378 0.394101 -0.019006 0.463847 Mulliken charges: 1 1 C -0.425095 2 H 0.206946 3 H 0.210340 4 C -0.229434 5 H 0.223160 6 C -0.452668 7 H 0.233503 8 H 0.233247 9 C -0.452668 10 H 0.233247 11 H 0.233503 12 C -0.229434 13 H 0.223160 14 C -0.425095 15 H 0.206946 16 H 0.210340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007809 4 C -0.006274 6 C 0.014083 9 C 0.014083 12 C -0.006274 14 C -0.007809 Electronic spatial extent (au): = 962.0937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1019 Tot= 0.1019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9600 YY= -39.2476 ZZ= -42.4248 XY= -0.0446 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2508 YY= -0.0368 ZZ= -3.2140 XY= -0.0446 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0204 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2361 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5329 XYZ= -0.2713 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.0904 YYYY= -1105.4552 ZZZZ= -56.5194 XXXY= -3.4087 XXXZ= 0.0000 YYYX= 5.7167 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.6585 XXZZ= -28.0313 YYZZ= -235.5390 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.4968 N-N= 2.105774391146D+02 E-N=-9.592307705772D+02 KE= 2.311355975230D+02 Symmetry A KE= 1.168929491844D+02 Symmetry B KE= 1.142426483386D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.015421526 -0.052402244 -0.003114503 2 1 -0.002495358 0.004799336 -0.000066731 3 1 -0.001626838 0.005583621 -0.000226783 4 6 -0.005407016 0.061637243 0.008403251 5 1 0.001544376 -0.004543697 -0.002468169 6 6 -0.030090489 -0.023012311 -0.002720068 7 1 0.004632024 0.005310197 -0.007347925 8 1 0.003928525 0.005324435 0.007373437 9 6 0.030146662 0.023012906 -0.001996921 10 1 -0.004102986 -0.005326283 0.007276450 11 1 -0.004455711 -0.005308330 -0.007457487 12 6 0.005205553 -0.061639376 0.008514088 13 1 -0.001485174 0.004544324 -0.002503101 14 6 -0.015343141 0.052403074 -0.003467653 15 1 0.002496253 -0.004799327 -0.000008498 16 1 0.001631794 -0.005583569 -0.000189385 ------------------------------------------------------------------- Cartesian Forces: Max 0.061639376 RMS 0.018961562 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 0.042896443 RMS 0.009097267 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 0.01220 0.01220 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 0.15967 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22006 0.22006 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=-1.54003602D-02 EMin= 2.36824063D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04344017 RMS(Int)= 0.00157895 Iteration 2 RMS(Cart)= 0.00244589 RMS(Int)= 0.00036217 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00036216 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036216 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00253 0.00000 0.00651 0.00651 2.02852 R2 2.02201 0.00207 0.00000 0.00534 0.00534 2.02735 R3 2.56096 -0.04290 0.00000 -0.07733 -0.07733 2.48362 R4 2.02201 0.00278 0.00000 0.00716 0.00716 2.02917 R5 2.91018 -0.00618 0.00000 -0.02056 -0.02056 2.88962 R6 2.02201 0.01008 0.00000 0.02600 0.02600 2.04800 R7 2.02201 0.00983 0.00000 0.02535 0.02535 2.04735 R8 2.91018 0.00618 0.00000 0.02055 0.02055 2.93073 R9 2.02201 0.00983 0.00000 0.02535 0.02535 2.04735 R10 2.02201 0.01008 0.00000 0.02600 0.02600 2.04800 R11 2.91018 -0.00618 0.00000 -0.02056 -0.02056 2.88962 R12 2.02201 0.00278 0.00000 0.00716 0.00716 2.02917 R13 2.56096 -0.04290 0.00000 -0.07733 -0.07733 2.48362 R14 2.02201 0.00253 0.00000 0.00651 0.00651 2.02852 R15 2.02201 0.00207 0.00000 0.00534 0.00534 2.02735 A1 2.09440 -0.00688 0.00000 -0.03921 -0.03924 2.05516 A2 2.09440 0.00279 0.00000 0.01588 0.01586 2.11025 A3 2.09440 0.00409 0.00000 0.02333 0.02331 2.11771 A4 2.08915 -0.00356 0.00000 -0.00752 -0.00831 2.08085 A5 2.09557 0.01509 0.00000 0.06508 0.06429 2.15986 A6 2.09591 -0.01137 0.00000 -0.05265 -0.05344 2.04247 A7 1.91063 -0.00361 0.00000 -0.01007 -0.01037 1.90026 A8 1.91063 -0.00410 0.00000 -0.01493 -0.01518 1.89545 A9 1.91063 0.01314 0.00000 0.06250 0.06230 1.97293 A10 1.91063 0.00092 0.00000 -0.01809 -0.01843 1.89220 A11 1.91063 -0.00332 0.00000 -0.01020 -0.01046 1.90018 A12 1.91063 -0.00303 0.00000 -0.00921 -0.00933 1.90131 A13 1.91063 -0.00303 0.00000 -0.00921 -0.00933 1.90131 A14 1.91063 -0.00332 0.00000 -0.01020 -0.01046 1.90018 A15 1.91063 0.01314 0.00000 0.06250 0.06230 1.97293 A16 1.91063 0.00092 0.00000 -0.01809 -0.01843 1.89220 A17 1.91063 -0.00410 0.00000 -0.01493 -0.01518 1.89545 A18 1.91063 -0.00361 0.00000 -0.01007 -0.01037 1.90026 A19 2.09591 -0.01137 0.00000 -0.05265 -0.05344 2.04247 A20 2.09557 0.01509 0.00000 0.06508 0.06429 2.15986 A21 2.08915 -0.00356 0.00000 -0.00752 -0.00831 2.08085 A22 2.09440 0.00279 0.00000 0.01588 0.01586 2.11025 A23 2.09440 0.00409 0.00000 0.02333 0.02331 2.11771 A24 2.09440 -0.00688 0.00000 -0.03921 -0.03924 2.05516 D1 3.10326 0.00111 0.00000 0.04012 0.04069 -3.13923 D2 0.03833 -0.00072 0.00000 -0.03094 -0.03151 0.00683 D3 -0.03833 0.00058 0.00000 0.02761 0.02818 -0.01015 D4 -3.10326 -0.00125 0.00000 -0.04345 -0.04402 3.13591 D5 -1.08568 0.00290 0.00000 0.05694 0.05651 -1.02917 D6 1.00871 -0.00069 0.00000 0.01947 0.01919 1.02790 D7 3.10311 0.00113 0.00000 0.03733 0.03688 3.13999 D8 2.13288 0.00072 0.00000 -0.01643 -0.01608 2.11680 D9 -2.05591 -0.00288 0.00000 -0.05389 -0.05340 -2.10931 D10 0.03848 -0.00105 0.00000 -0.03603 -0.03571 0.00277 D11 -1.04720 0.00146 0.00000 0.01867 0.01867 -1.02852 D12 1.04720 -0.00130 0.00000 -0.01536 -0.01537 1.03182 D13 3.14159 0.00029 0.00000 0.00432 0.00430 -3.13729 D14 3.14159 -0.00013 0.00000 -0.00101 -0.00100 3.14059 D15 -1.04720 -0.00289 0.00000 -0.03505 -0.03505 -1.08225 D16 1.04720 -0.00130 0.00000 -0.01536 -0.01537 1.03182 D17 1.04720 0.00263 0.00000 0.03302 0.03304 1.08024 D18 3.14159 -0.00013 0.00000 -0.00101 -0.00100 3.14059 D19 -1.04720 0.00146 0.00000 0.01867 0.01867 -1.02852 D20 0.03848 -0.00105 0.00000 -0.03603 -0.03571 0.00277 D21 3.10311 0.00113 0.00000 0.03733 0.03688 3.13999 D22 -2.05591 -0.00288 0.00000 -0.05389 -0.05340 -2.10931 D23 1.00871 -0.00069 0.00000 0.01947 0.01919 1.02790 D24 2.13288 0.00072 0.00000 -0.01643 -0.01608 2.11680 D25 -1.08568 0.00290 0.00000 0.05694 0.05651 -1.02917 D26 0.03833 -0.00072 0.00000 -0.03094 -0.03151 0.00683 D27 -3.10326 -0.00125 0.00000 -0.04345 -0.04402 3.13591 D28 3.10326 0.00111 0.00000 0.04012 0.04069 -3.13923 D29 -0.03833 0.00058 0.00000 0.02761 0.02818 -0.01015 Item Value Threshold Converged? Maximum Force 0.042896 0.000450 NO RMS Force 0.009097 0.000300 NO Maximum Displacement 0.107015 0.001800 NO RMS Displacement 0.041895 0.001200 NO Predicted change in Energy=-8.301132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.705091 1.169788 -0.242624 2 1 0 -6.131486 2.077127 -0.242139 3 1 0 -7.774427 1.254801 -0.258470 4 6 0 -6.112707 -0.003406 -0.237994 5 1 0 -6.712921 -0.893774 -0.240828 6 6 0 -4.594925 -0.188690 -0.222970 7 1 0 -4.174027 0.294571 -1.096945 8 1 0 -4.196454 0.295008 0.660794 9 6 0 -4.165361 -1.678881 -0.218043 10 1 0 -4.584764 -2.162801 0.655860 11 1 0 -4.565327 -2.161921 -1.101915 12 6 0 -2.647652 -1.864166 -0.196964 13 1 0 -2.047543 -0.973799 -0.185280 14 6 0 -2.055322 -3.037361 -0.187782 15 1 0 -2.628773 -3.944699 -0.201186 16 1 0 -0.985911 -3.122374 -0.178180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073447 0.000000 3 H 1.072827 1.837319 0.000000 4 C 1.314277 2.080622 2.084423 0.000000 5 H 2.063577 3.027263 2.396556 1.073788 0.000000 6 C 2.509711 2.737758 3.492014 1.529123 2.232346 7 H 2.811078 2.782058 3.819420 2.141277 2.931056 8 H 2.806183 2.781293 3.816824 2.137498 2.925532 9 C 3.816510 4.239555 4.651181 2.569002 2.665891 10 H 4.050828 4.601711 4.763397 2.792234 2.635058 11 H 4.051821 4.600174 4.762743 2.792836 2.638528 12 C 5.066535 5.260507 6.001297 3.933283 4.179713 13 H 5.127476 5.098037 6.145667 4.179713 4.666396 14 C 6.270842 6.540341 7.150931 5.066535 5.127476 15 H 6.540341 6.966568 7.315452 5.260507 5.098037 16 H 7.150931 7.315452 8.077750 6.001297 6.145667 6 7 8 9 10 6 C 0.000000 7 H 1.083757 0.000000 8 H 1.083413 1.757882 0.000000 9 C 1.550877 2.160338 2.160916 0.000000 10 H 2.160916 3.046262 2.488300 1.083413 0.000000 11 H 2.160338 2.487467 3.046262 1.083757 1.757882 12 C 2.569002 2.792836 2.792234 1.529123 2.137498 13 H 2.665891 2.638528 2.635058 2.232346 2.925532 14 C 3.816510 4.051821 4.050828 2.509711 2.806183 15 H 4.239555 4.600174 4.601711 2.737758 2.781293 16 H 4.651181 4.762743 4.763397 3.492014 3.816824 11 12 13 14 15 11 H 0.000000 12 C 2.141277 0.000000 13 H 2.931056 1.073788 0.000000 14 C 2.811078 1.314277 2.063577 0.000000 15 H 2.782058 2.080622 3.027263 1.073447 0.000000 16 H 3.819420 2.084423 2.396556 1.072827 1.837319 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078255 3.134444 -0.002766 2 1 0 -1.140145 3.291404 0.003694 3 1 0 0.554784 4.000591 0.000356 4 6 0 0.424736 1.920229 -0.000490 5 1 0 1.491132 1.794530 -0.004915 6 6 0 -0.424736 0.648771 0.002538 7 1 0 -1.058690 0.652724 0.881524 8 1 0 -1.058214 0.654287 -0.876357 9 6 0 0.424736 -0.648771 0.002538 10 1 0 1.058214 -0.654287 -0.876357 11 1 0 1.058690 -0.652724 0.881524 12 6 0 -0.424736 -1.920229 -0.000490 13 1 0 -1.491132 -1.794530 -0.004915 14 6 0 0.078255 -3.134444 -0.002766 15 1 0 1.140145 -3.291404 0.003694 16 1 0 -0.554784 -4.000591 0.000356 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0187990 1.2636708 1.2097819 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6274024756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.03D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_apphexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.000000 0.004438 Ang= 0.51 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.684853902 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000414645 -0.001252646 -0.001123199 2 1 -0.001933452 0.002694583 0.000249020 3 1 0.000155257 0.002110637 0.000453720 4 6 0.005406104 -0.002146860 0.000354898 5 1 0.000375723 -0.002538836 -0.000170388 6 6 -0.003979971 -0.005081754 0.000101388 7 1 0.001644874 0.001119970 0.000134268 8 1 0.002196326 0.001068829 0.000050749 9 6 0.003976412 0.005081716 0.000197419 10 1 -0.002196909 -0.001068835 -0.000001838 11 1 -0.001647602 -0.001119999 0.000094776 12 6 -0.005413029 0.002146787 0.000226598 13 1 -0.000371567 0.002538880 -0.000178646 14 6 -0.000387783 0.001252931 -0.001132439 15 1 0.001926982 -0.002694651 0.000294313 16 1 -0.000166012 -0.002110751 0.000449362 ------------------------------------------------------------------- Cartesian Forces: Max 0.005413029 RMS 0.002150065 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 0.005054041 RMS 0.001849075 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= -7.83D-03 DEPred=-8.30D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 5.0454D-01 8.3405D-01 Trust test= 9.44D-01 RLast= 2.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01239 0.01298 Eigenvalues --- 0.02681 0.02681 0.02682 0.02689 0.03951 Eigenvalues --- 0.03952 0.05279 0.05318 0.09243 0.09269 Eigenvalues --- 0.12787 0.12790 0.14649 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21060 0.22000 Eigenvalues --- 0.22022 0.23984 0.28043 0.28519 0.29133 Eigenvalues --- 0.36556 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37373 Eigenvalues --- 0.53930 0.58932 RFO step: Lambda=-1.05368642D-03 EMin= 2.36823958D-03 Quartic linear search produced a step of 0.00204. Iteration 1 RMS(Cart)= 0.02057719 RMS(Int)= 0.00019321 Iteration 2 RMS(Cart)= 0.00022229 RMS(Int)= 0.00003191 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003191 ClnCor: largest displacement from symmetrization is 3.88D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02852 0.00124 0.00001 0.00373 0.00375 2.03227 R2 2.02735 0.00001 0.00001 0.00034 0.00035 2.02770 R3 2.48362 0.00379 -0.00016 0.00231 0.00215 2.48577 R4 2.02917 0.00190 0.00001 0.00552 0.00553 2.03470 R5 2.88962 -0.00452 -0.00004 -0.01706 -0.01710 2.87252 R6 2.04800 0.00103 0.00005 0.00434 0.00440 2.05240 R7 2.04735 0.00133 0.00005 0.00510 0.00515 2.05250 R8 2.93073 -0.00505 0.00004 -0.01643 -0.01639 2.91434 R9 2.04735 0.00133 0.00005 0.00510 0.00515 2.05250 R10 2.04800 0.00103 0.00005 0.00434 0.00440 2.05240 R11 2.88962 -0.00452 -0.00004 -0.01706 -0.01710 2.87252 R12 2.02917 0.00190 0.00001 0.00552 0.00553 2.03470 R13 2.48362 0.00379 -0.00016 0.00231 0.00215 2.48577 R14 2.02852 0.00124 0.00001 0.00373 0.00375 2.03227 R15 2.02735 0.00001 0.00001 0.00034 0.00035 2.02770 A1 2.05516 -0.00351 -0.00008 -0.02411 -0.02427 2.03089 A2 2.11025 0.00273 0.00003 0.01798 0.01794 2.12819 A3 2.11771 0.00079 0.00005 0.00637 0.00635 2.12406 A4 2.08085 0.00084 -0.00002 0.00621 0.00618 2.08702 A5 2.15986 0.00183 0.00013 0.01217 0.01229 2.17215 A6 2.04247 -0.00267 -0.00011 -0.01835 -0.01847 2.02400 A7 1.90026 0.00163 -0.00002 0.00940 0.00937 1.90963 A8 1.89545 0.00212 -0.00003 0.01480 0.01476 1.91022 A9 1.97293 -0.00408 0.00013 -0.01249 -0.01233 1.96061 A10 1.89220 -0.00148 -0.00004 -0.01528 -0.01536 1.87684 A11 1.90018 0.00109 -0.00002 0.00197 0.00197 1.90215 A12 1.90131 0.00076 -0.00002 0.00118 0.00120 1.90251 A13 1.90131 0.00076 -0.00002 0.00118 0.00120 1.90251 A14 1.90018 0.00109 -0.00002 0.00197 0.00197 1.90215 A15 1.97293 -0.00408 0.00013 -0.01249 -0.01233 1.96061 A16 1.89220 -0.00148 -0.00004 -0.01528 -0.01536 1.87684 A17 1.89545 0.00212 -0.00003 0.01480 0.01476 1.91022 A18 1.90026 0.00163 -0.00002 0.00940 0.00937 1.90963 A19 2.04247 -0.00267 -0.00011 -0.01835 -0.01847 2.02400 A20 2.15986 0.00183 0.00013 0.01217 0.01229 2.17215 A21 2.08085 0.00084 -0.00002 0.00621 0.00618 2.08702 A22 2.11025 0.00273 0.00003 0.01798 0.01794 2.12819 A23 2.11771 0.00079 0.00005 0.00637 0.00635 2.12406 A24 2.05516 -0.00351 -0.00008 -0.02411 -0.02427 2.03089 D1 -3.13923 -0.00021 0.00008 -0.00401 -0.00390 3.14006 D2 0.00683 -0.00028 -0.00006 -0.01314 -0.01324 -0.00641 D3 -0.01015 0.00044 0.00006 0.01856 0.01865 0.00850 D4 3.13591 0.00037 -0.00009 0.00943 0.00931 -3.13797 D5 -1.02917 -0.00012 0.00012 0.00742 0.00748 -1.02170 D6 1.02790 0.00022 0.00004 0.00276 0.00281 1.03072 D7 3.13999 0.00002 0.00008 0.00650 0.00655 -3.13665 D8 2.11680 -0.00019 -0.00003 -0.00158 -0.00162 2.11518 D9 -2.10931 0.00015 -0.00011 -0.00623 -0.00628 -2.11559 D10 0.00277 -0.00005 -0.00007 -0.00250 -0.00255 0.00023 D11 -1.02852 0.00029 0.00004 0.00604 0.00608 -1.02244 D12 1.03182 -0.00043 -0.00003 -0.01052 -0.01055 1.02128 D13 -3.13729 -0.00026 0.00001 -0.00539 -0.00538 3.14051 D14 3.14059 0.00012 0.00000 0.00092 0.00091 3.14150 D15 -1.08225 -0.00060 -0.00007 -0.01564 -0.01571 -1.09796 D16 1.03182 -0.00043 -0.00003 -0.01052 -0.01055 1.02128 D17 1.08024 0.00085 0.00007 0.01747 0.01754 1.09778 D18 3.14059 0.00012 0.00000 0.00092 0.00091 3.14150 D19 -1.02852 0.00029 0.00004 0.00604 0.00608 -1.02244 D20 0.00277 -0.00005 -0.00007 -0.00250 -0.00255 0.00023 D21 3.13999 0.00002 0.00008 0.00650 0.00655 -3.13665 D22 -2.10931 0.00015 -0.00011 -0.00623 -0.00628 -2.11559 D23 1.02790 0.00022 0.00004 0.00276 0.00281 1.03072 D24 2.11680 -0.00019 -0.00003 -0.00158 -0.00162 2.11518 D25 -1.02917 -0.00012 0.00012 0.00742 0.00748 -1.02170 D26 0.00683 -0.00028 -0.00006 -0.01314 -0.01324 -0.00641 D27 3.13591 0.00037 -0.00009 0.00943 0.00931 -3.13797 D28 -3.13923 -0.00021 0.00008 -0.00401 -0.00390 3.14006 D29 -0.01015 0.00044 0.00006 0.01856 0.01865 0.00850 Item Value Threshold Converged? Maximum Force 0.005054 0.000450 NO RMS Force 0.001849 0.000300 NO Maximum Displacement 0.064928 0.001800 NO RMS Displacement 0.020631 0.001200 NO Predicted change in Energy=-5.312383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.698006 1.163567 -0.250006 2 1 0 -6.150024 2.088877 -0.241966 3 1 0 -7.767990 1.243556 -0.259721 4 6 0 -6.092242 -0.003998 -0.237428 5 1 0 -6.678563 -0.907045 -0.244739 6 6 0 -4.583714 -0.190032 -0.218729 7 1 0 -4.149670 0.292330 -1.089655 8 1 0 -4.170751 0.292453 0.662388 9 6 0 -4.176670 -1.677541 -0.214069 10 1 0 -4.610498 -2.160247 0.656842 11 1 0 -4.589849 -2.159682 -1.095206 12 6 0 -2.668124 -1.863575 -0.196886 13 1 0 -2.081798 -0.960528 -0.190005 14 6 0 -2.062229 -3.031138 -0.195329 15 1 0 -2.610245 -3.956449 -0.200574 16 1 0 -0.992317 -3.111128 -0.179581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075430 0.000000 3 H 1.073013 1.825568 0.000000 4 C 1.315415 2.093678 2.089262 0.000000 5 H 2.070710 3.042189 2.410842 1.076717 0.000000 6 C 2.510665 2.765374 3.492344 1.520071 2.214312 7 H 2.821007 2.819144 3.832213 2.141889 2.923642 8 H 2.824593 2.821794 3.833407 2.142354 2.924175 9 C 3.798726 4.252154 4.629521 2.543759 2.618028 10 H 4.028374 4.607933 4.732411 2.764904 2.580747 11 H 4.025254 4.605694 4.730818 2.764044 2.579752 12 C 5.040472 5.267593 5.972172 3.896698 4.123210 13 H 5.081806 5.084489 6.098821 4.123210 4.597402 14 C 6.252118 6.551855 7.129717 5.040472 5.081806 15 H 6.551855 7.005549 7.324335 5.267593 5.084489 16 H 7.129717 7.324335 8.054777 5.972172 6.098821 6 7 8 9 10 6 C 0.000000 7 H 1.086084 0.000000 8 H 1.086138 1.752170 0.000000 9 C 1.542203 2.155869 2.156175 0.000000 10 H 2.156175 3.045939 2.491815 1.086138 0.000000 11 H 2.155869 2.491214 3.045939 1.086084 1.752170 12 C 2.543759 2.764044 2.764904 1.520071 2.142354 13 H 2.618028 2.579752 2.580747 2.214312 2.924175 14 C 3.798726 4.025254 4.028374 2.510665 2.824593 15 H 4.252154 4.605694 4.607933 2.765374 2.821794 16 H 4.629521 4.730818 4.732411 3.492344 3.833407 11 12 13 14 15 11 H 0.000000 12 C 2.141889 0.000000 13 H 2.923642 1.076717 0.000000 14 C 2.821007 1.315415 2.070710 0.000000 15 H 2.819144 2.093678 3.042189 1.075430 0.000000 16 H 3.832213 2.089262 2.410842 1.073013 1.825568 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054475 3.125584 0.004040 2 1 0 -1.111886 3.321617 0.002642 3 1 0 0.589255 3.984048 0.001023 4 6 0 0.426219 1.901158 -0.001471 5 1 0 1.492078 1.748637 -0.001257 6 6 0 -0.426219 0.642601 -0.002229 7 1 0 -1.068118 0.640828 0.873864 8 1 0 -1.068236 0.641217 -0.878305 9 6 0 0.426219 -0.642601 -0.002229 10 1 0 1.068236 -0.641217 -0.878305 11 1 0 1.068118 -0.640828 0.873864 12 6 0 -0.426219 -1.901158 -0.001471 13 1 0 -1.492078 -1.748637 -0.001257 14 6 0 0.054475 -3.125584 0.004040 15 1 0 1.111886 -3.321617 0.002642 16 1 0 -0.589255 -3.984048 0.001023 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0862463 1.2747181 1.2200116 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1510535585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.03D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_apphexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003241 Ang= 0.37 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.685379134 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000481106 0.000306425 0.000924629 2 1 -0.000236426 -0.000097330 -0.000246286 3 1 -0.000166499 0.000220475 -0.000329520 4 6 0.000924107 -0.000605802 -0.000572863 5 1 -0.000237482 0.000433174 0.000184198 6 6 -0.000565762 -0.000137666 0.000026771 7 1 0.000202885 0.000058672 0.000394566 8 1 0.000169587 0.000022511 -0.000386121 9 6 0.000564964 0.000137657 0.000040271 10 1 -0.000160343 -0.000022413 -0.000390056 11 1 -0.000212224 -0.000058771 0.000389607 12 6 -0.000910205 0.000605950 -0.000594555 13 1 0.000233030 -0.000433222 0.000189691 14 6 0.000458952 -0.000306660 0.000935747 15 1 0.000242224 0.000097391 -0.000240562 16 1 0.000174300 -0.000220393 -0.000325517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935747 RMS 0.000410119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000785059 RMS 0.000269715 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.25D-04 DEPred=-5.31D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 8.86D-02 DXNew= 8.4853D-01 2.6575D-01 Trust test= 9.89D-01 RLast= 8.86D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01254 0.01331 Eigenvalues --- 0.02681 0.02681 0.02682 0.02799 0.03984 Eigenvalues --- 0.03989 0.05005 0.05325 0.09142 0.09143 Eigenvalues --- 0.12733 0.12736 0.14244 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16373 0.20376 0.21970 Eigenvalues --- 0.22000 0.24117 0.28366 0.28519 0.30092 Eigenvalues --- 0.36940 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37260 0.37521 Eigenvalues --- 0.53930 0.58441 RFO step: Lambda=-4.48102530D-05 EMin= 2.36812323D-03 Quartic linear search produced a step of -0.00808. Iteration 1 RMS(Cart)= 0.00429719 RMS(Int)= 0.00002102 Iteration 2 RMS(Cart)= 0.00001877 RMS(Int)= 0.00001216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001216 ClnCor: largest displacement from symmetrization is 2.84D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03227 -0.00021 -0.00003 -0.00034 -0.00037 2.03190 R2 2.02770 0.00019 0.00000 0.00053 0.00053 2.02823 R3 2.48577 0.00079 -0.00002 0.00130 0.00128 2.48705 R4 2.03470 -0.00024 -0.00004 -0.00032 -0.00036 2.03434 R5 2.87252 0.00023 0.00014 -0.00015 -0.00002 2.87250 R6 2.05240 -0.00021 -0.00004 -0.00025 -0.00028 2.05212 R7 2.05250 -0.00024 -0.00004 -0.00029 -0.00033 2.05217 R8 2.91434 0.00030 0.00013 0.00026 0.00039 2.91473 R9 2.05250 -0.00024 -0.00004 -0.00029 -0.00033 2.05217 R10 2.05240 -0.00021 -0.00004 -0.00025 -0.00028 2.05212 R11 2.87252 0.00023 0.00014 -0.00015 -0.00002 2.87250 R12 2.03470 -0.00024 -0.00004 -0.00032 -0.00036 2.03434 R13 2.48577 0.00079 -0.00002 0.00130 0.00128 2.48705 R14 2.03227 -0.00021 -0.00003 -0.00034 -0.00037 2.03190 R15 2.02770 0.00019 0.00000 0.00053 0.00053 2.02823 A1 2.03089 -0.00025 0.00020 -0.00287 -0.00271 2.02818 A2 2.12819 0.00007 -0.00014 0.00147 0.00128 2.12948 A3 2.12406 0.00018 -0.00005 0.00154 0.00145 2.12551 A4 2.08702 -0.00074 -0.00005 -0.00379 -0.00385 2.08317 A5 2.17215 0.00060 -0.00010 0.00357 0.00347 2.17562 A6 2.02400 0.00014 0.00015 0.00025 0.00039 2.02439 A7 1.90963 0.00008 -0.00008 0.00209 0.00202 1.91165 A8 1.91022 0.00004 -0.00012 0.00166 0.00154 1.91176 A9 1.96061 0.00016 0.00010 0.00120 0.00130 1.96191 A10 1.87684 -0.00018 0.00012 -0.00473 -0.00461 1.87223 A11 1.90215 -0.00005 -0.00002 -0.00001 -0.00003 1.90212 A12 1.90251 -0.00006 -0.00001 -0.00051 -0.00052 1.90199 A13 1.90251 -0.00006 -0.00001 -0.00051 -0.00052 1.90199 A14 1.90215 -0.00005 -0.00002 -0.00001 -0.00003 1.90212 A15 1.96061 0.00016 0.00010 0.00120 0.00130 1.96191 A16 1.87684 -0.00018 0.00012 -0.00473 -0.00461 1.87223 A17 1.91022 0.00004 -0.00012 0.00166 0.00154 1.91176 A18 1.90963 0.00008 -0.00008 0.00209 0.00202 1.91165 A19 2.02400 0.00014 0.00015 0.00025 0.00039 2.02439 A20 2.17215 0.00060 -0.00010 0.00357 0.00347 2.17562 A21 2.08702 -0.00074 -0.00005 -0.00379 -0.00385 2.08317 A22 2.12819 0.00007 -0.00014 0.00147 0.00128 2.12948 A23 2.12406 0.00018 -0.00005 0.00154 0.00145 2.12551 A24 2.03089 -0.00025 0.00020 -0.00287 -0.00271 2.02818 D1 3.14006 0.00016 0.00003 0.00361 0.00364 -3.13948 D2 -0.00641 0.00026 0.00011 0.01103 0.01114 0.00472 D3 0.00850 -0.00034 -0.00015 -0.01345 -0.01360 -0.00510 D4 -3.13797 -0.00023 -0.00008 -0.00603 -0.00611 3.13911 D5 -1.02170 0.00004 -0.00006 0.00006 0.00000 -1.02170 D6 1.03072 -0.00012 -0.00002 -0.00348 -0.00351 1.02721 D7 -3.13665 -0.00006 -0.00005 -0.00218 -0.00223 -3.13888 D8 2.11518 0.00014 0.00001 0.00723 0.00725 2.12243 D9 -2.11559 -0.00002 0.00005 0.00370 0.00375 -2.11184 D10 0.00023 0.00004 0.00002 0.00500 0.00502 0.00524 D11 -1.02244 0.00015 -0.00005 0.00398 0.00393 -1.01851 D12 1.02128 -0.00013 0.00009 -0.00197 -0.00189 1.01939 D13 3.14051 0.00004 0.00004 0.00145 0.00150 -3.14118 D14 3.14150 -0.00001 -0.00001 0.00056 0.00055 -3.14113 D15 -1.09796 -0.00030 0.00013 -0.00540 -0.00527 -1.10323 D16 1.02128 -0.00013 0.00009 -0.00197 -0.00189 1.01939 D17 1.09778 0.00027 -0.00014 0.00652 0.00637 1.10416 D18 3.14150 -0.00001 -0.00001 0.00056 0.00055 -3.14113 D19 -1.02244 0.00015 -0.00005 0.00398 0.00393 -1.01851 D20 0.00023 0.00004 0.00002 0.00500 0.00502 0.00524 D21 -3.13665 -0.00006 -0.00005 -0.00218 -0.00223 -3.13888 D22 -2.11559 -0.00002 0.00005 0.00370 0.00375 -2.11184 D23 1.03072 -0.00012 -0.00002 -0.00348 -0.00351 1.02721 D24 2.11518 0.00014 0.00001 0.00723 0.00725 2.12243 D25 -1.02170 0.00004 -0.00006 0.00006 0.00000 -1.02170 D26 -0.00641 0.00026 0.00011 0.01103 0.01114 0.00472 D27 -3.13797 -0.00023 -0.00008 -0.00603 -0.00611 3.13911 D28 3.14006 0.00016 0.00003 0.00361 0.00364 -3.13948 D29 0.00850 -0.00034 -0.00015 -0.01345 -0.01360 -0.00510 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.011147 0.001800 NO RMS Displacement 0.004291 0.001200 NO Predicted change in Energy=-2.248200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.700569 1.165022 -0.246973 2 1 0 -6.155734 2.092000 -0.247509 3 1 0 -7.770829 1.244289 -0.261619 4 6 0 -6.091981 -0.001862 -0.236997 5 1 0 -6.679822 -0.903718 -0.238868 6 6 0 -4.583700 -0.189922 -0.219353 7 1 0 -4.147473 0.292938 -1.088725 8 1 0 -4.167837 0.292708 0.660104 9 6 0 -4.176670 -1.677650 -0.214693 10 1 0 -4.613356 -2.160502 0.654489 11 1 0 -4.592068 -2.160290 -1.094329 12 6 0 -2.668396 -1.865710 -0.196462 13 1 0 -2.080680 -0.963856 -0.184106 14 6 0 -2.059740 -3.032594 -0.192236 15 1 0 -2.604404 -3.959570 -0.205981 16 1 0 -0.989433 -3.111860 -0.181411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075236 0.000000 3 H 1.073292 1.824102 0.000000 4 C 1.316092 2.094859 2.090940 0.000000 5 H 2.068860 3.041229 2.409305 1.076524 0.000000 6 C 2.513518 2.771147 3.495217 1.520063 2.214411 7 H 2.826194 2.824426 3.836389 2.143236 2.926950 8 H 2.828153 2.830715 3.838832 2.143337 2.923980 9 C 3.801564 4.257703 4.632268 2.545030 2.620176 10 H 4.028424 4.612624 4.733021 2.764200 2.578347 11 H 4.027591 4.609135 4.731710 2.764700 2.582538 12 C 5.044434 5.275188 5.975882 3.898270 4.125381 13 H 5.087185 5.093952 6.104074 4.125381 4.599862 14 C 6.257817 6.560617 7.135341 5.044434 5.087185 15 H 6.560617 7.016778 7.333157 5.275188 5.093952 16 H 7.135341 7.333157 8.060384 5.975882 6.104074 6 7 8 9 10 6 C 0.000000 7 H 1.085935 0.000000 8 H 1.085964 1.748948 0.000000 9 C 1.542410 2.155923 2.155844 0.000000 10 H 2.155844 3.045523 2.493343 1.085964 0.000000 11 H 2.155923 2.493196 3.045523 1.085935 1.748948 12 C 2.545030 2.764700 2.764200 1.520063 2.143337 13 H 2.620176 2.582538 2.578347 2.214411 2.923980 14 C 3.801564 4.027591 4.028424 2.513518 2.828153 15 H 4.257703 4.609135 4.612624 2.771147 2.830715 16 H 4.632268 4.731710 4.733021 3.495217 3.838832 11 12 13 14 15 11 H 0.000000 12 C 2.143236 0.000000 13 H 2.926950 1.076524 0.000000 14 C 2.826194 1.316092 2.068860 0.000000 15 H 2.824426 2.094859 3.041229 1.075236 0.000000 16 H 3.836389 2.090940 2.409305 1.073292 1.824102 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086839 2.934084 0.001599 2 1 0 0.175104 3.504016 0.008740 3 1 0 1.999193 3.499382 0.003510 4 6 0 1.086839 1.617995 -0.001276 5 1 0 2.025108 1.090238 -0.006518 6 6 0 -0.163567 0.753660 -0.000982 7 1 0 -0.764395 0.984737 0.873584 8 1 0 -0.764800 0.984515 -0.875364 9 6 0 0.163567 -0.753660 -0.000982 10 1 0 0.764800 -0.984515 -0.875364 11 1 0 0.764395 -0.984737 0.873584 12 6 0 -1.086839 -1.617995 -0.001276 13 1 0 -2.025108 -1.090238 -0.006518 14 6 0 -1.086839 -2.934084 0.001599 15 1 0 -0.175104 -3.504016 0.008740 16 1 0 -1.999193 -3.499382 0.003510 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1240705 1.2725676 1.2180996 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0615678819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.06D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_apphexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982761 0.000000 0.000000 0.184878 Ang= 21.31 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.685392583 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000111259 0.000003259 -0.000661098 2 1 0.000051868 -0.000056387 0.000191738 3 1 0.000022231 -0.000138205 0.000223624 4 6 0.000121673 -0.000058176 0.000358944 5 1 -0.000091408 0.000088582 -0.000062434 6 6 0.000057247 0.000314017 -0.000055805 7 1 -0.000067564 -0.000012555 -0.000012496 8 1 -0.000101496 -0.000026677 0.000018778 9 6 -0.000055901 -0.000314003 -0.000057232 10 1 0.000101020 0.000026672 0.000021196 11 1 0.000067842 0.000012558 -0.000010880 12 6 -0.000130186 0.000058086 0.000355959 13 1 0.000092869 -0.000088566 -0.000060261 14 6 -0.000095484 -0.000003092 -0.000663561 15 1 -0.000056419 0.000056339 0.000190462 16 1 -0.000027551 0.000138149 0.000223066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663561 RMS 0.000188198 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 0.000253493 RMS 0.000105048 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.34D-05 DEPred=-2.25D-05 R= 5.98D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 8.4853D-01 1.0335D-01 Trust test= 5.98D-01 RLast= 3.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00235 0.00237 0.00237 0.01251 0.01354 Eigenvalues --- 0.02681 0.02681 0.02682 0.03705 0.03965 Eigenvalues --- 0.03971 0.05185 0.05320 0.09160 0.09207 Eigenvalues --- 0.12747 0.12756 0.14181 0.15803 0.16000 Eigenvalues --- 0.16000 0.16000 0.16157 0.19982 0.21961 Eigenvalues --- 0.22000 0.24183 0.28519 0.28688 0.30487 Eigenvalues --- 0.36784 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37502 Eigenvalues --- 0.53930 0.59159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.17868969D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71482 0.28518 Iteration 1 RMS(Cart)= 0.00212293 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 ClnCor: largest displacement from symmetrization is 6.83D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03190 -0.00002 0.00010 -0.00021 -0.00011 2.03179 R2 2.02823 -0.00004 -0.00015 0.00011 -0.00004 2.02819 R3 2.48705 -0.00025 -0.00036 0.00017 -0.00019 2.48686 R4 2.03434 -0.00002 0.00010 -0.00023 -0.00013 2.03421 R5 2.87250 -0.00023 0.00000 -0.00041 -0.00040 2.87210 R6 2.05212 -0.00002 0.00008 -0.00021 -0.00013 2.05199 R7 2.05217 -0.00004 0.00009 -0.00026 -0.00016 2.05201 R8 2.91473 0.00008 -0.00011 0.00048 0.00037 2.91510 R9 2.05217 -0.00004 0.00009 -0.00026 -0.00016 2.05201 R10 2.05212 -0.00002 0.00008 -0.00021 -0.00013 2.05199 R11 2.87250 -0.00023 0.00000 -0.00041 -0.00040 2.87210 R12 2.03434 -0.00002 0.00010 -0.00023 -0.00013 2.03421 R13 2.48705 -0.00025 -0.00036 0.00017 -0.00019 2.48686 R14 2.03190 -0.00002 0.00010 -0.00021 -0.00011 2.03179 R15 2.02823 -0.00004 -0.00015 0.00011 -0.00004 2.02819 A1 2.02818 0.00014 0.00077 -0.00005 0.00073 2.02891 A2 2.12948 -0.00001 -0.00037 0.00023 -0.00014 2.12934 A3 2.12551 -0.00013 -0.00041 -0.00016 -0.00057 2.12494 A4 2.08317 -0.00007 0.00110 -0.00178 -0.00068 2.08250 A5 2.17562 -0.00012 -0.00099 0.00064 -0.00035 2.17527 A6 2.02439 0.00019 -0.00011 0.00114 0.00103 2.02541 A7 1.91165 0.00000 -0.00058 0.00044 -0.00014 1.91151 A8 1.91176 -0.00003 -0.00044 0.00004 -0.00040 1.91135 A9 1.96191 -0.00008 -0.00037 0.00014 -0.00023 1.96167 A10 1.87223 0.00003 0.00131 -0.00092 0.00039 1.87263 A11 1.90212 0.00003 0.00001 0.00018 0.00019 1.90231 A12 1.90199 0.00005 0.00015 0.00007 0.00022 1.90221 A13 1.90199 0.00005 0.00015 0.00007 0.00022 1.90221 A14 1.90212 0.00003 0.00001 0.00018 0.00019 1.90231 A15 1.96191 -0.00008 -0.00037 0.00014 -0.00023 1.96167 A16 1.87223 0.00003 0.00131 -0.00092 0.00039 1.87263 A17 1.91176 -0.00003 -0.00044 0.00004 -0.00040 1.91135 A18 1.91165 0.00000 -0.00058 0.00044 -0.00014 1.91151 A19 2.02439 0.00019 -0.00011 0.00114 0.00103 2.02541 A20 2.17562 -0.00012 -0.00099 0.00064 -0.00035 2.17527 A21 2.08317 -0.00007 0.00110 -0.00178 -0.00068 2.08250 A22 2.12948 -0.00001 -0.00037 0.00023 -0.00014 2.12934 A23 2.12551 -0.00013 -0.00041 -0.00016 -0.00057 2.12494 A24 2.02818 0.00014 0.00077 -0.00005 0.00073 2.02891 D1 -3.13948 -0.00014 -0.00104 -0.00172 -0.00276 3.14094 D2 0.00472 -0.00019 -0.00318 -0.00161 -0.00478 -0.00006 D3 -0.00510 0.00022 0.00388 0.00142 0.00530 0.00020 D4 3.13911 0.00017 0.00174 0.00153 0.00328 -3.14080 D5 -1.02170 0.00003 0.00000 0.00424 0.00424 -1.01746 D6 1.02721 0.00004 0.00100 0.00340 0.00440 1.03162 D7 -3.13888 0.00004 0.00064 0.00361 0.00425 -3.13464 D8 2.12243 -0.00002 -0.00207 0.00435 0.00228 2.12471 D9 -2.11184 -0.00001 -0.00107 0.00351 0.00244 -2.10940 D10 0.00524 -0.00001 -0.00143 0.00372 0.00229 0.00753 D11 -1.01851 -0.00004 -0.00112 0.00034 -0.00079 -1.01929 D12 1.01939 0.00004 0.00054 -0.00062 -0.00008 1.01931 D13 -3.14118 0.00001 -0.00043 0.00015 -0.00028 -3.14145 D14 -3.14113 -0.00001 -0.00016 -0.00043 -0.00059 3.14146 D15 -1.10323 0.00007 0.00150 -0.00139 0.00011 -1.10312 D16 1.01939 0.00004 0.00054 -0.00062 -0.00008 1.01931 D17 1.10416 -0.00009 -0.00182 0.00052 -0.00129 1.10286 D18 -3.14113 -0.00001 -0.00016 -0.00043 -0.00059 3.14146 D19 -1.01851 -0.00004 -0.00112 0.00034 -0.00079 -1.01929 D20 0.00524 -0.00001 -0.00143 0.00372 0.00229 0.00753 D21 -3.13888 0.00004 0.00064 0.00361 0.00425 -3.13464 D22 -2.11184 -0.00001 -0.00107 0.00351 0.00244 -2.10940 D23 1.02721 0.00004 0.00100 0.00340 0.00440 1.03162 D24 2.12243 -0.00002 -0.00207 0.00435 0.00228 2.12471 D25 -1.02170 0.00003 0.00000 0.00424 0.00424 -1.01746 D26 0.00472 -0.00019 -0.00318 -0.00161 -0.00478 -0.00006 D27 3.13911 0.00017 0.00174 0.00153 0.00328 -3.14080 D28 -3.13948 -0.00014 -0.00104 -0.00172 -0.00276 3.14094 D29 -0.00510 0.00022 0.00388 0.00142 0.00530 0.00020 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.006984 0.001800 NO RMS Displacement 0.002123 0.001200 NO Predicted change in Energy=-4.108943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.700107 1.164808 -0.250658 2 1 0 -6.155020 2.091570 -0.250917 3 1 0 -7.770416 1.243644 -0.262225 4 6 0 -6.091808 -0.002064 -0.236047 5 1 0 -6.680393 -0.903353 -0.235828 6 6 0 -4.583705 -0.189819 -0.218210 7 1 0 -4.147617 0.293157 -1.087501 8 1 0 -4.168502 0.292813 0.661450 9 6 0 -4.176692 -1.677754 -0.213550 10 1 0 -4.612724 -2.160607 0.655851 11 1 0 -4.591954 -2.160510 -1.093102 12 6 0 -2.668591 -1.865509 -0.195516 13 1 0 -2.080181 -0.964221 -0.181053 14 6 0 -2.060113 -3.032379 -0.195932 15 1 0 -2.605036 -3.959140 -0.209404 16 1 0 -0.989832 -3.111216 -0.182027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075178 0.000000 3 H 1.073270 1.824447 0.000000 4 C 1.315990 2.094641 2.090502 0.000000 5 H 2.068308 3.040693 2.407996 1.076455 0.000000 6 C 2.513011 2.770350 3.494550 1.519850 2.214846 7 H 2.824055 2.822026 3.835255 2.142897 2.927788 8 H 2.828664 2.830936 3.838103 2.142793 2.923272 9 C 3.801205 4.257110 4.631607 2.544821 2.620823 10 H 4.029555 4.613233 4.733160 2.764503 2.578960 11 H 4.026383 4.607889 4.730882 2.764596 2.583978 12 C 5.043707 5.274157 5.974939 3.897753 4.125763 13 H 5.087369 5.093826 6.104100 4.125763 4.600941 14 C 6.256909 6.559432 7.134166 5.043707 5.087369 15 H 6.559432 7.015355 7.331637 5.274157 5.093826 16 H 7.134166 7.331637 8.059004 5.974939 6.104100 6 7 8 9 10 6 C 0.000000 7 H 1.085867 0.000000 8 H 1.085877 1.749076 0.000000 9 C 1.542606 2.156183 2.156114 0.000000 10 H 2.156114 3.045745 2.493318 1.085877 0.000000 11 H 2.156183 2.493582 3.045745 1.085867 1.749076 12 C 2.544821 2.764596 2.764503 1.519850 2.142793 13 H 2.620823 2.583978 2.578960 2.214846 2.923272 14 C 3.801205 4.026383 4.029555 2.513011 2.828664 15 H 4.257110 4.607889 4.613233 2.770350 2.830936 16 H 4.631607 4.730882 4.733160 3.494550 3.838103 11 12 13 14 15 11 H 0.000000 12 C 2.142897 0.000000 13 H 2.927788 1.076455 0.000000 14 C 2.824055 1.315990 2.068308 0.000000 15 H 2.822026 2.094641 3.040693 1.075178 0.000000 16 H 3.835255 2.090502 2.407996 1.073270 1.824447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087015 2.933535 0.004942 2 1 0 0.175240 3.503297 0.011809 3 1 0 1.999663 3.498319 0.003773 4 6 0 1.087015 1.617566 -0.002571 5 1 0 2.025579 1.090501 -0.009913 6 6 0 -0.163508 0.753773 -0.002473 7 1 0 -0.764232 0.985108 0.872010 8 1 0 -0.764123 0.985025 -0.877066 9 6 0 0.163508 -0.753773 -0.002473 10 1 0 0.764123 -0.985025 -0.877066 11 1 0 0.764232 -0.985108 0.872010 12 6 0 -1.087015 -1.617566 -0.002571 13 1 0 -2.025579 -1.090501 -0.009913 14 6 0 -1.087015 -2.933535 0.004942 15 1 0 -0.175240 -3.503297 0.011809 16 1 0 -1.999663 -3.498319 0.003773 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1198360 1.2729070 1.2184052 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0792933370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.05D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_apphexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000071 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.685396860 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000020071 0.000034465 0.000044994 2 1 0.000019624 0.000004964 -0.000040780 3 1 0.000016215 -0.000045084 -0.000015414 4 6 0.000047824 -0.000016189 0.000013442 5 1 -0.000017160 -0.000019261 0.000003992 6 6 -0.000035207 0.000066036 -0.000045161 7 1 -0.000018122 -0.000008154 -0.000014604 8 1 -0.000014248 -0.000028572 0.000053756 9 6 0.000036272 -0.000066024 -0.000044327 10 1 0.000012964 0.000028559 0.000054087 11 1 0.000018464 0.000008158 -0.000014167 12 6 -0.000048131 0.000016186 0.000012304 13 1 0.000017060 0.000019260 0.000004405 14 6 -0.000021137 -0.000034476 0.000044495 15 1 -0.000018648 -0.000004954 -0.000041237 16 1 -0.000015843 0.000045087 -0.000015784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066036 RMS 0.000031484 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 0.000091056 RMS 0.000027021 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.28D-06 DEPred=-4.11D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1316D-02 Trust test= 1.04D+00 RLast= 1.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00178 0.00237 0.00237 0.01250 0.01333 Eigenvalues --- 0.02681 0.02681 0.02682 0.03967 0.03967 Eigenvalues --- 0.04956 0.05133 0.05320 0.09158 0.09266 Eigenvalues --- 0.12745 0.12753 0.14482 0.15136 0.16000 Eigenvalues --- 0.16000 0.16000 0.16232 0.20213 0.21962 Eigenvalues --- 0.22000 0.24231 0.27907 0.28519 0.30066 Eigenvalues --- 0.36851 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37256 0.37545 Eigenvalues --- 0.53930 0.58919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.04164312D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80432 0.09093 0.10476 Iteration 1 RMS(Cart)= 0.00651088 RMS(Int)= 0.00001808 Iteration 2 RMS(Cart)= 0.00002593 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 ClnCor: largest displacement from symmetrization is 1.04D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03179 0.00001 0.00006 -0.00008 -0.00002 2.03177 R2 2.02819 -0.00002 -0.00005 0.00002 -0.00003 2.02816 R3 2.48686 -0.00003 -0.00010 0.00008 -0.00001 2.48685 R4 2.03421 0.00003 0.00006 -0.00007 0.00000 2.03420 R5 2.87210 -0.00009 0.00008 -0.00052 -0.00044 2.87166 R6 2.05199 0.00000 0.00005 -0.00012 -0.00007 2.05193 R7 2.05201 0.00003 0.00007 -0.00009 -0.00002 2.05199 R8 2.91510 -0.00002 -0.00011 0.00019 0.00007 2.91518 R9 2.05201 0.00003 0.00007 -0.00009 -0.00002 2.05199 R10 2.05199 0.00000 0.00005 -0.00012 -0.00007 2.05193 R11 2.87210 -0.00009 0.00008 -0.00052 -0.00044 2.87166 R12 2.03421 0.00003 0.00006 -0.00007 0.00000 2.03420 R13 2.48686 -0.00003 -0.00010 0.00008 -0.00001 2.48685 R14 2.03179 0.00001 0.00006 -0.00008 -0.00002 2.03177 R15 2.02819 -0.00002 -0.00005 0.00002 -0.00003 2.02816 A1 2.02891 0.00004 0.00014 0.00016 0.00030 2.02921 A2 2.12934 0.00001 -0.00011 0.00020 0.00010 2.12944 A3 2.12494 -0.00005 -0.00004 -0.00036 -0.00040 2.12454 A4 2.08250 0.00002 0.00054 -0.00092 -0.00039 2.08211 A5 2.17527 -0.00004 -0.00030 0.00020 -0.00010 2.17518 A6 2.02541 0.00002 -0.00024 0.00073 0.00049 2.02590 A7 1.91151 0.00000 -0.00018 0.00022 0.00003 1.91154 A8 1.91135 0.00000 -0.00008 -0.00002 -0.00010 1.91125 A9 1.96167 -0.00001 -0.00009 -0.00007 -0.00016 1.96151 A10 1.87263 0.00002 0.00041 -0.00016 0.00025 1.87287 A11 1.90231 -0.00001 -0.00003 0.00005 0.00002 1.90233 A12 1.90221 -0.00001 0.00001 -0.00003 -0.00001 1.90219 A13 1.90221 -0.00001 0.00001 -0.00003 -0.00001 1.90219 A14 1.90231 -0.00001 -0.00003 0.00005 0.00002 1.90233 A15 1.96167 -0.00001 -0.00009 -0.00007 -0.00016 1.96151 A16 1.87263 0.00002 0.00041 -0.00016 0.00025 1.87287 A17 1.91135 0.00000 -0.00008 -0.00002 -0.00010 1.91125 A18 1.91151 0.00000 -0.00018 0.00022 0.00003 1.91154 A19 2.02541 0.00002 -0.00024 0.00073 0.00049 2.02590 A20 2.17527 -0.00004 -0.00030 0.00020 -0.00010 2.17518 A21 2.08250 0.00002 0.00054 -0.00092 -0.00039 2.08211 A22 2.12934 0.00001 -0.00011 0.00020 0.00010 2.12944 A23 2.12494 -0.00005 -0.00004 -0.00036 -0.00040 2.12454 A24 2.02891 0.00004 0.00014 0.00016 0.00030 2.02921 D1 3.14094 0.00004 0.00016 0.00057 0.00073 -3.14152 D2 -0.00006 0.00003 -0.00023 -0.00001 -0.00024 -0.00030 D3 0.00020 -0.00001 0.00039 0.00062 0.00101 0.00121 D4 -3.14080 -0.00002 0.00000 0.00004 0.00004 -3.14076 D5 -1.01746 0.00001 -0.00083 0.00911 0.00828 -1.00918 D6 1.03162 0.00004 -0.00049 0.00904 0.00854 1.04016 D7 -3.13464 0.00002 -0.00060 0.00894 0.00835 -3.12629 D8 2.12471 0.00000 -0.00121 0.00855 0.00734 2.13205 D9 -2.10940 0.00003 -0.00087 0.00847 0.00760 -2.10180 D10 0.00753 0.00001 -0.00097 0.00838 0.00741 0.01494 D11 -1.01929 -0.00001 -0.00026 0.00006 -0.00020 -1.01950 D12 1.01931 0.00001 0.00021 -0.00012 0.00009 1.01940 D13 -3.14145 0.00000 -0.00010 0.00014 0.00004 -3.14141 D14 3.14146 0.00000 0.00006 -0.00021 -0.00015 3.14131 D15 -1.10312 0.00002 0.00053 -0.00038 0.00015 -1.10297 D16 1.01931 0.00001 0.00021 -0.00012 0.00009 1.01940 D17 1.10286 -0.00002 -0.00041 -0.00003 -0.00045 1.10242 D18 3.14146 0.00000 0.00006 -0.00021 -0.00015 3.14131 D19 -1.01929 -0.00001 -0.00026 0.00006 -0.00020 -1.01950 D20 0.00753 0.00001 -0.00097 0.00838 0.00741 0.01494 D21 -3.13464 0.00002 -0.00060 0.00894 0.00835 -3.12629 D22 -2.10940 0.00003 -0.00087 0.00847 0.00760 -2.10180 D23 1.03162 0.00004 -0.00049 0.00904 0.00854 1.04016 D24 2.12471 0.00000 -0.00121 0.00855 0.00734 2.13205 D25 -1.01746 0.00001 -0.00083 0.00911 0.00828 -1.00918 D26 -0.00006 0.00003 -0.00023 -0.00001 -0.00024 -0.00030 D27 -3.14080 -0.00002 0.00000 0.00004 0.00004 -3.14076 D28 3.14094 0.00004 0.00016 0.00057 0.00073 -3.14152 D29 0.00020 -0.00001 0.00039 0.00062 0.00101 0.00121 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.025772 0.001800 NO RMS Displacement 0.006511 0.001200 NO Predicted change in Energy=-1.127025D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.699728 1.164634 -0.256259 2 1 0 -6.154624 2.091335 -0.264549 3 1 0 -7.770053 1.243087 -0.267313 4 6 0 -6.091563 -0.002152 -0.232617 5 1 0 -6.680602 -0.903114 -0.225226 6 6 0 -4.583678 -0.189780 -0.214811 7 1 0 -4.147625 0.293137 -1.084110 8 1 0 -4.168615 0.292741 0.664963 9 6 0 -4.176800 -1.677793 -0.210153 10 1 0 -4.612694 -2.160536 0.659365 11 1 0 -4.592026 -2.160491 -1.089711 12 6 0 -2.668918 -1.865421 -0.192092 13 1 0 -2.080225 -0.964464 -0.170450 14 6 0 -2.060359 -3.032204 -0.201539 15 1 0 -2.605108 -3.958901 -0.223042 16 1 0 -0.990074 -3.110657 -0.187122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075166 0.000000 3 H 1.073253 1.824593 0.000000 4 C 1.315984 2.094680 2.090252 0.000000 5 H 2.068069 3.040546 2.407250 1.076454 0.000000 6 C 2.512732 2.770168 3.494117 1.519618 2.214959 7 H 2.821005 2.816600 3.832955 2.142692 2.929960 8 H 2.831144 2.836047 3.839616 2.142508 2.921058 9 C 3.800879 4.256886 4.631013 2.544523 2.620950 10 H 4.031232 4.616229 4.734163 2.764291 2.576791 11 H 4.024115 4.604414 4.728693 2.764353 2.586596 12 C 5.043093 5.273644 5.974116 3.897167 4.125620 13 H 5.087261 5.093868 6.103836 4.125620 4.601112 14 C 6.256212 6.558782 7.133235 5.043093 5.087261 15 H 6.558782 7.014709 7.330709 5.273644 5.093868 16 H 7.133235 7.330709 8.057893 5.974116 6.103836 6 7 8 9 10 6 C 0.000000 7 H 1.085832 0.000000 8 H 1.085866 1.749198 0.000000 9 C 1.542645 2.156205 2.156131 0.000000 10 H 2.156131 3.045735 2.493152 1.085866 0.000000 11 H 2.156205 2.493554 3.045735 1.085832 1.749198 12 C 2.544523 2.764353 2.764291 1.519618 2.142508 13 H 2.620950 2.586596 2.576791 2.214959 2.921058 14 C 3.800879 4.024115 4.031232 2.512732 2.831144 15 H 4.256886 4.604414 4.616229 2.770168 2.836047 16 H 4.631013 4.728693 4.734163 3.494117 3.839616 11 12 13 14 15 11 H 0.000000 12 C 2.142692 0.000000 13 H 2.929960 1.076454 0.000000 14 C 2.821005 1.315984 2.068069 0.000000 15 H 2.816600 2.094680 3.040546 1.075166 0.000000 16 H 3.832955 2.090252 2.407250 1.073253 1.824593 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086782 2.933249 0.010812 2 1 0 0.175099 3.502981 0.025710 3 1 0 1.999610 3.497709 0.009131 4 6 0 1.086782 1.617369 -0.005733 5 1 0 2.025527 1.090778 -0.020251 6 6 0 -0.163595 0.753774 -0.005606 7 1 0 -0.764263 0.985066 0.868885 8 1 0 -0.764039 0.984985 -0.880314 9 6 0 0.163595 -0.753774 -0.005606 10 1 0 0.764039 -0.984985 -0.880314 11 1 0 0.764263 -0.985066 0.868885 12 6 0 -1.086782 -1.617369 -0.005733 13 1 0 -2.025527 -1.090778 -0.020251 14 6 0 -1.086782 -2.933249 0.010812 15 1 0 -0.175099 -3.502981 0.025710 16 1 0 -1.999610 -3.497709 0.009131 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1156215 1.2731811 1.2186765 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0931784758 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.05D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_apphexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000015 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.685399442 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000009501 0.000006340 0.000074717 2 1 0.000010066 0.000013373 -0.000047200 3 1 0.000004319 0.000005918 -0.000021515 4 6 -0.000069608 0.000060100 -0.000114627 5 1 0.000028700 -0.000049994 0.000081318 6 6 -0.000020512 -0.000041962 -0.000050031 7 1 0.000001510 0.000019411 0.000007676 8 1 0.000014121 -0.000034157 0.000069172 9 6 0.000021697 0.000041975 -0.000049518 10 1 -0.000015764 0.000034139 0.000068825 11 1 -0.000001692 -0.000019412 0.000007633 12 6 0.000072319 -0.000060071 -0.000112952 13 1 -0.000030629 0.000049974 0.000080624 14 6 0.000007720 -0.000006359 0.000074920 15 1 -0.000008939 -0.000013361 -0.000047430 16 1 -0.000003805 -0.000005913 -0.000021613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114627 RMS 0.000046343 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 0.000056448 RMS 0.000028565 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.58D-06 DEPred=-1.13D-06 R= 2.29D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 8.4853D-01 8.2759D-02 Trust test= 2.29D+00 RLast= 2.76D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- -0.00335 0.00237 0.00237 0.00823 0.01249 Eigenvalues --- 0.02361 0.02681 0.02681 0.02781 0.03969 Eigenvalues --- 0.03969 0.05153 0.05321 0.09156 0.09189 Eigenvalues --- 0.12690 0.12744 0.13217 0.14331 0.15913 Eigenvalues --- 0.16000 0.16000 0.16000 0.19903 0.21962 Eigenvalues --- 0.22000 0.24146 0.26954 0.28519 0.29452 Eigenvalues --- 0.36412 0.37173 0.37202 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37349 Eigenvalues --- 0.53930 0.59038 Use linear search instead of GDIIS. RFO step: Lambda=-3.35407790D-03 EMin=-3.34918138D-03 I= 1 Eig= -3.35D-03 Dot1= -7.69D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.69D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.52D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12047650 RMS(Int)= 0.00769666 Iteration 2 RMS(Cart)= 0.00951235 RMS(Int)= 0.00015943 Iteration 3 RMS(Cart)= 0.00004961 RMS(Int)= 0.00015419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015419 ClnCor: largest displacement from symmetrization is 9.27D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03177 0.00002 0.00000 -0.00050 -0.00050 2.03126 R2 2.02816 0.00000 0.00000 0.00130 0.00130 2.02946 R3 2.48685 0.00002 0.00000 0.00036 0.00036 2.48721 R4 2.03420 0.00003 0.00000 -0.00038 -0.00038 2.03382 R5 2.87166 0.00004 0.00000 0.00602 0.00602 2.87768 R6 2.05193 0.00000 0.00000 -0.00049 -0.00049 2.05144 R7 2.05199 0.00005 0.00000 0.00155 0.00155 2.05354 R8 2.91518 -0.00001 0.00000 0.00374 0.00374 2.91892 R9 2.05199 0.00005 0.00000 0.00155 0.00155 2.05354 R10 2.05193 0.00000 0.00000 -0.00049 -0.00049 2.05144 R11 2.87166 0.00004 0.00000 0.00602 0.00602 2.87768 R12 2.03420 0.00003 0.00000 -0.00038 -0.00038 2.03382 R13 2.48685 0.00002 0.00000 0.00036 0.00036 2.48721 R14 2.03177 0.00002 0.00000 -0.00050 -0.00050 2.03126 R15 2.02816 0.00000 0.00000 0.00130 0.00130 2.02946 A1 2.02921 0.00000 0.00000 -0.00548 -0.00577 2.02344 A2 2.12944 -0.00001 0.00000 -0.00080 -0.00108 2.12835 A3 2.12454 0.00001 0.00000 0.00624 0.00595 2.13049 A4 2.08211 0.00005 0.00000 -0.00168 -0.00211 2.07999 A5 2.17518 0.00000 0.00000 0.00731 0.00688 2.18205 A6 2.02590 -0.00005 0.00000 -0.00561 -0.00604 2.01986 A7 1.91154 -0.00001 0.00000 0.00281 0.00279 1.91433 A8 1.91125 0.00000 0.00000 0.00031 0.00032 1.91157 A9 1.96151 0.00004 0.00000 0.00753 0.00751 1.96902 A10 1.87287 0.00002 0.00000 -0.00799 -0.00799 1.86488 A11 1.90233 -0.00002 0.00000 0.00046 0.00043 1.90275 A12 1.90219 -0.00003 0.00000 -0.00387 -0.00388 1.89831 A13 1.90219 -0.00003 0.00000 -0.00387 -0.00388 1.89831 A14 1.90233 -0.00002 0.00000 0.00046 0.00043 1.90275 A15 1.96151 0.00004 0.00000 0.00753 0.00751 1.96902 A16 1.87287 0.00002 0.00000 -0.00799 -0.00799 1.86488 A17 1.91125 0.00000 0.00000 0.00031 0.00032 1.91157 A18 1.91154 -0.00001 0.00000 0.00281 0.00279 1.91433 A19 2.02590 -0.00005 0.00000 -0.00561 -0.00604 2.01986 A20 2.17518 0.00000 0.00000 0.00731 0.00688 2.18205 A21 2.08211 0.00005 0.00000 -0.00168 -0.00211 2.07999 A22 2.12944 -0.00001 0.00000 -0.00080 -0.00108 2.12835 A23 2.12454 0.00001 0.00000 0.00624 0.00595 2.13049 A24 2.02921 0.00000 0.00000 -0.00548 -0.00577 2.02344 D1 -3.14152 0.00003 0.00000 -0.04602 -0.04604 3.09562 D2 -0.00030 0.00005 0.00000 0.01095 0.01098 0.01067 D3 0.00121 -0.00003 0.00000 0.00027 0.00024 0.00144 D4 -3.14076 -0.00001 0.00000 0.05724 0.05726 -3.08350 D5 -1.00918 0.00002 0.00000 0.14543 0.14546 -0.86371 D6 1.04016 0.00003 0.00000 0.13758 0.13760 1.17775 D7 -3.12629 0.00002 0.00000 0.13788 0.13790 -2.98839 D8 2.13205 0.00004 0.00000 0.20074 0.20073 2.33278 D9 -2.10180 0.00006 0.00000 0.19289 0.19286 -1.90894 D10 0.01494 0.00004 0.00000 0.19319 0.19316 0.20810 D11 -1.01950 0.00000 0.00000 0.00578 0.00578 -1.01372 D12 1.01940 0.00000 0.00000 -0.00569 -0.00568 1.01372 D13 -3.14141 0.00000 0.00000 0.00313 0.00315 -3.13826 D14 3.14131 0.00000 0.00000 -0.00304 -0.00305 3.13826 D15 -1.10297 0.00000 0.00000 -0.01451 -0.01451 -1.11749 D16 1.01940 0.00000 0.00000 -0.00569 -0.00568 1.01372 D17 1.10242 0.00000 0.00000 0.00842 0.00841 1.11083 D18 3.14131 0.00000 0.00000 -0.00304 -0.00305 3.13826 D19 -1.01950 0.00000 0.00000 0.00578 0.00578 -1.01372 D20 0.01494 0.00004 0.00000 0.19319 0.19316 0.20810 D21 -3.12629 0.00002 0.00000 0.13788 0.13790 -2.98839 D22 -2.10180 0.00006 0.00000 0.19289 0.19286 -1.90894 D23 1.04016 0.00003 0.00000 0.13758 0.13760 1.17775 D24 2.13205 0.00004 0.00000 0.20074 0.20073 2.33278 D25 -1.00918 0.00002 0.00000 0.14543 0.14546 -0.86371 D26 -0.00030 0.00005 0.00000 0.01095 0.01098 0.01067 D27 -3.14076 -0.00001 0.00000 0.05724 0.05726 -3.08350 D28 -3.14152 0.00003 0.00000 -0.04602 -0.04604 3.09562 D29 0.00121 -0.00003 0.00000 0.00027 0.00024 0.00144 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.475211 0.001800 NO RMS Displacement 0.120296 0.001200 NO Predicted change in Energy=-6.795605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.706977 1.159574 -0.360753 2 1 0 -6.162969 2.073552 -0.516020 3 1 0 -7.775809 1.251778 -0.311263 4 6 0 -6.096414 0.006217 -0.189605 5 1 0 -6.683635 -0.874486 0.004945 6 6 0 -4.586300 -0.189347 -0.173983 7 1 0 -4.145709 0.296610 -1.038966 8 1 0 -4.166830 0.291933 0.705391 9 6 0 -4.175151 -1.678238 -0.169274 10 1 0 -4.615442 -2.159738 0.699740 11 1 0 -4.595017 -2.163975 -1.044627 12 6 0 -2.665092 -1.873801 -0.148980 13 1 0 -2.082674 -0.993150 0.059721 14 6 0 -2.050623 -3.027118 -0.305830 15 1 0 -2.590776 -3.941054 -0.474239 16 1 0 -0.983273 -3.119337 -0.230925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074899 0.000000 3 H 1.073942 1.821672 0.000000 4 C 1.316174 2.094004 2.094419 0.000000 5 H 2.066804 3.038655 2.411189 1.076250 0.000000 6 C 2.520266 2.779134 3.502664 1.522805 2.213649 7 H 2.786535 2.738674 3.823549 2.147322 2.983669 8 H 2.888220 2.941187 3.870351 2.146147 2.861025 9 C 3.807885 4.259998 4.644340 2.555201 2.639860 10 H 4.064111 4.668368 4.759043 2.770482 2.532200 11 H 3.996753 4.549124 4.724683 2.773984 2.669589 12 C 5.057969 5.286914 5.992913 3.912811 4.143791 13 H 5.118124 5.136628 6.130996 4.143791 4.602816 14 C 6.262031 6.555334 7.147498 5.057969 5.118124 15 H 6.555334 6.995555 7.340070 5.286914 5.136628 16 H 7.147498 7.340070 8.077849 5.992913 6.130996 6 7 8 9 10 6 C 0.000000 7 H 1.085574 0.000000 8 H 1.086685 1.744491 0.000000 9 C 1.544624 2.158067 2.155617 0.000000 10 H 2.155617 3.045881 2.492384 1.086685 0.000000 11 H 2.158067 2.501277 3.045881 1.085574 1.744491 12 C 2.555201 2.773984 2.770482 1.522805 2.146147 13 H 2.639860 2.669589 2.532200 2.213649 2.861025 14 C 3.807885 3.996753 4.064111 2.520266 2.888220 15 H 4.259998 4.549124 4.668368 2.779134 2.941187 16 H 4.644340 4.724683 4.759043 3.502664 3.870351 11 12 13 14 15 11 H 0.000000 12 C 2.147322 0.000000 13 H 2.983669 1.076250 0.000000 14 C 2.786535 1.316174 2.066804 0.000000 15 H 2.738674 2.094004 3.038655 1.074899 0.000000 16 H 3.823549 2.094419 2.411189 1.073942 1.821672 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039179 3.130771 0.110761 2 1 0 -1.083804 3.325630 0.272610 3 1 0 0.595647 3.994761 0.048559 4 6 0 0.424253 1.909851 -0.053250 5 1 0 1.472030 1.769070 -0.254890 6 6 0 -0.424253 0.645349 -0.050914 7 1 0 -1.073221 0.642100 0.819316 8 1 0 -1.069641 0.639424 -0.925170 9 6 0 0.424253 -0.645349 -0.050914 10 1 0 1.069641 -0.639424 -0.925170 11 1 0 1.073221 -0.642100 0.819316 12 6 0 -0.424253 -1.909851 -0.053250 13 1 0 -1.472030 -1.769070 -0.254890 14 6 0 0.039179 -3.130771 0.110761 15 1 0 1.083804 -3.325630 0.272610 16 1 0 -0.595647 -3.994761 0.048559 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8153022 1.2658148 1.2149871 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7326617353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.14D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_apphexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982981 0.000000 0.000000 -0.183705 Ang= -21.17 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.685479360 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001101309 0.001221785 0.002161998 2 1 0.000302559 -0.000076026 -0.001769110 3 1 0.000423995 -0.001194599 -0.001385164 4 6 0.001260280 -0.001280840 0.004158081 5 1 -0.000259266 -0.000601881 -0.001206731 6 6 0.001256192 0.001421728 -0.002370170 7 1 -0.000344549 0.000123623 -0.000207175 8 1 -0.001008970 -0.000424601 0.000650697 9 6 -0.001199389 -0.001421126 -0.002399771 10 1 0.000993187 0.000424434 0.000674647 11 1 0.000349385 -0.000123572 -0.000198942 12 6 -0.001358947 0.001279795 0.004127212 13 1 0.000287927 0.000602184 -0.001200063 14 6 -0.001152478 -0.001222327 0.002134850 15 1 -0.000260344 0.000076473 -0.001775795 16 1 -0.000390892 0.001194949 -0.001394566 ------------------------------------------------------------------- Cartesian Forces: Max 0.004158081 RMS 0.001407603 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 0.003073457 RMS 0.001071836 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00237 0.01256 0.02009 Eigenvalues --- 0.02681 0.02685 0.02688 0.03875 0.03907 Eigenvalues --- 0.05134 0.05307 0.09056 0.09231 0.11214 Eigenvalues --- 0.12800 0.13118 0.13668 0.15546 0.15986 Eigenvalues --- 0.16000 0.16000 0.17555 0.20075 0.21954 Eigenvalues --- 0.22004 0.24498 0.28519 0.28626 0.36378 Eigenvalues --- 0.36949 0.37190 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37291 0.53930 Eigenvalues --- 0.58950 4.15232 RFO step: Lambda=-7.15101913D-05 EMin= 9.55380544D-07 Quartic linear search produced a step of 0.44001. Iteration 1 RMS(Cart)= 0.14654747 RMS(Int)= 0.03025125 Iteration 2 RMS(Cart)= 0.04287285 RMS(Int)= 0.00137351 Iteration 3 RMS(Cart)= 0.00141878 RMS(Int)= 0.00039601 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00039601 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039601 ClnCor: largest displacement from symmetrization is 6.90D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03126 0.00034 -0.00022 -0.00043 -0.00065 2.03062 R2 2.02946 -0.00059 0.00057 0.00129 0.00186 2.03132 R3 2.48721 -0.00076 0.00016 0.00038 0.00054 2.48775 R4 2.03382 0.00042 -0.00017 -0.00025 -0.00042 2.03340 R5 2.87768 -0.00307 0.00265 0.00636 0.00901 2.88670 R6 2.05144 0.00008 -0.00021 -0.00050 -0.00072 2.05072 R7 2.05354 -0.00005 0.00068 0.00183 0.00251 2.05604 R8 2.91892 -0.00151 0.00165 0.00378 0.00543 2.92434 R9 2.05354 -0.00005 0.00068 0.00183 0.00251 2.05604 R10 2.05144 0.00008 -0.00021 -0.00050 -0.00072 2.05072 R11 2.87768 -0.00307 0.00265 0.00636 0.00901 2.88670 R12 2.03382 0.00042 -0.00017 -0.00025 -0.00042 2.03340 R13 2.48721 -0.00076 0.00016 0.00038 0.00054 2.48775 R14 2.03126 0.00034 -0.00022 -0.00043 -0.00065 2.03062 R15 2.02946 -0.00059 0.00057 0.00129 0.00186 2.03132 A1 2.02344 0.00076 -0.00254 -0.00604 -0.00927 2.01418 A2 2.12835 0.00038 -0.00048 -0.00150 -0.00266 2.12569 A3 2.13049 -0.00104 0.00262 0.00583 0.00776 2.13826 A4 2.07999 0.00094 -0.00093 -0.00194 -0.00402 2.07598 A5 2.18205 -0.00175 0.00303 0.00650 0.00841 2.19046 A6 2.01986 0.00087 -0.00266 -0.00725 -0.01103 2.00884 A7 1.91433 0.00058 0.00123 0.00277 0.00395 1.91827 A8 1.91157 -0.00004 0.00014 0.00018 0.00034 1.91191 A9 1.96902 -0.00197 0.00330 0.00783 0.01109 1.98011 A10 1.86488 0.00014 -0.00352 -0.00764 -0.01118 1.85371 A11 1.90275 0.00048 0.00019 0.00031 0.00041 1.90316 A12 1.89831 0.00092 -0.00171 -0.00435 -0.00607 1.89224 A13 1.89831 0.00092 -0.00171 -0.00435 -0.00607 1.89224 A14 1.90275 0.00048 0.00019 0.00031 0.00041 1.90316 A15 1.96902 -0.00197 0.00330 0.00783 0.01109 1.98011 A16 1.86488 0.00014 -0.00352 -0.00764 -0.01118 1.85371 A17 1.91157 -0.00004 0.00014 0.00018 0.00034 1.91191 A18 1.91433 0.00058 0.00123 0.00277 0.00395 1.91827 A19 2.01986 0.00087 -0.00266 -0.00725 -0.01103 2.00884 A20 2.18205 -0.00175 0.00303 0.00650 0.00841 2.19046 A21 2.07999 0.00094 -0.00093 -0.00194 -0.00402 2.07598 A22 2.12835 0.00038 -0.00048 -0.00150 -0.00266 2.12569 A23 2.13049 -0.00104 0.00262 0.00583 0.00776 2.13826 A24 2.02344 0.00076 -0.00254 -0.00604 -0.00927 2.01418 D1 3.09562 0.00219 -0.02026 -0.04592 -0.06622 3.02940 D2 0.01067 0.00080 0.00483 0.01402 0.01895 0.02962 D3 0.00144 -0.00062 0.00010 -0.00067 -0.00067 0.00078 D4 -3.08350 -0.00201 0.02519 0.05927 0.08450 -2.99900 D5 -0.86371 0.00085 0.06401 0.15770 0.22183 -0.64189 D6 1.17775 0.00133 0.06054 0.15017 0.21079 1.38854 D7 -2.98839 0.00116 0.06068 0.15000 0.21075 -2.77765 D8 2.33278 -0.00051 0.08832 0.21567 0.30393 2.63671 D9 -1.90894 -0.00003 0.08486 0.20813 0.29289 -1.61605 D10 0.20810 -0.00020 0.08499 0.20796 0.29285 0.50095 D11 -1.01372 -0.00038 0.00254 0.00600 0.00854 -1.00517 D12 1.01372 0.00056 -0.00250 -0.00533 -0.00781 1.00590 D13 -3.13826 0.00032 0.00138 0.00368 0.00510 -3.13317 D14 3.13826 -0.00013 -0.00134 -0.00301 -0.00437 3.13390 D15 -1.11749 0.00080 -0.00638 -0.01434 -0.02072 -1.13821 D16 1.01372 0.00056 -0.00250 -0.00533 -0.00781 1.00590 D17 1.11083 -0.00107 0.00370 0.00832 0.01199 1.12282 D18 3.13826 -0.00013 -0.00134 -0.00301 -0.00437 3.13390 D19 -1.01372 -0.00038 0.00254 0.00600 0.00854 -1.00517 D20 0.20810 -0.00020 0.08499 0.20796 0.29285 0.50095 D21 -2.98839 0.00116 0.06068 0.15000 0.21075 -2.77765 D22 -1.90894 -0.00003 0.08486 0.20813 0.29289 -1.61605 D23 1.17775 0.00133 0.06054 0.15017 0.21079 1.38854 D24 2.33278 -0.00051 0.08832 0.21567 0.30393 2.63671 D25 -0.86371 0.00085 0.06401 0.15770 0.22183 -0.64189 D26 0.01067 0.00080 0.00483 0.01402 0.01895 0.02962 D27 -3.08350 -0.00201 0.02519 0.05927 0.08450 -2.99900 D28 3.09562 0.00219 -0.02026 -0.04592 -0.06622 3.02940 D29 0.00144 -0.00062 0.00010 -0.00067 -0.00067 0.00078 Item Value Threshold Converged? Maximum Force 0.003073 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.699891 0.001800 NO RMS Displacement 0.183327 0.001200 NO Predicted change in Energy=-1.249895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.716832 1.120229 -0.511700 2 1 0 -6.176724 1.970265 -0.886387 3 1 0 -7.773837 1.266209 -0.381698 4 6 0 -6.101132 0.023016 -0.124272 5 1 0 -6.675007 -0.759895 0.340004 6 6 0 -4.588279 -0.188208 -0.112186 7 1 0 -4.140001 0.300857 -0.970970 8 1 0 -4.161034 0.289823 0.766858 9 6 0 -4.174644 -1.679392 -0.107448 10 1 0 -4.622699 -2.157643 0.761052 11 1 0 -4.602342 -2.168239 -0.976788 12 6 0 -2.661932 -1.890617 -0.083557 13 1 0 -2.099277 -1.107825 0.394451 14 6 0 -2.037177 -2.987734 -0.456489 15 1 0 -2.568206 -3.837675 -0.844147 16 1 0 -0.983567 -3.133751 -0.301390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074555 0.000000 3 H 1.074928 1.816914 0.000000 4 C 1.316459 2.092442 2.099938 0.000000 5 H 2.064464 3.034155 2.415239 1.076027 0.000000 6 C 2.530287 2.789543 3.512228 1.527575 2.210370 7 H 2.742692 2.634828 3.805773 2.154096 3.044685 8 H 2.975968 3.101630 3.914697 2.151575 2.757566 9 C 3.803158 4.234981 4.658967 2.570959 2.701390 10 H 4.092643 4.708362 4.791483 2.779358 2.518521 11 H 3.937180 4.428777 4.712530 2.788324 2.830780 12 C 5.068601 5.282491 6.015481 3.935956 4.190789 13 H 5.206452 5.266949 6.199925 4.190789 4.589262 14 C 6.227165 6.473208 7.142191 5.068601 5.206452 15 H 6.473208 6.837788 7.304935 5.282491 5.266949 16 H 7.142191 7.304935 8.091592 6.015481 6.199925 6 7 8 9 10 6 C 0.000000 7 H 1.085195 0.000000 8 H 1.088012 1.737991 0.000000 9 C 1.547497 2.160614 2.154623 0.000000 10 H 2.154623 3.045836 2.490633 1.088012 0.000000 11 H 2.160614 2.512016 3.045836 1.085195 1.737991 12 C 2.570959 2.788324 2.779358 1.527575 2.151575 13 H 2.701390 2.830780 2.518521 2.210370 2.757566 14 C 3.803158 3.937180 4.092643 2.530287 2.975968 15 H 4.234981 4.428777 4.708362 2.789543 3.101630 16 H 4.658967 4.712530 4.791483 3.512228 3.914697 11 12 13 14 15 11 H 0.000000 12 C 2.154096 0.000000 13 H 3.044685 1.076027 0.000000 14 C 2.742692 1.316459 2.064464 0.000000 15 H 2.634828 2.092442 3.034155 1.074555 0.000000 16 H 3.805773 2.099938 2.415239 1.074928 1.816914 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010314 3.113565 0.256440 2 1 0 -0.981292 3.275043 0.637640 3 1 0 0.599752 4.001095 0.113880 4 6 0 0.421754 1.922254 -0.123767 5 1 0 1.384702 1.829736 -0.594942 6 6 0 -0.421754 0.648698 -0.117863 7 1 0 -1.078199 0.644239 0.746260 8 1 0 -1.069871 0.637331 -0.991698 9 6 0 0.421754 -0.648698 -0.117863 10 1 0 1.069871 -0.637331 -0.991698 11 1 0 1.078199 -0.644239 0.746260 12 6 0 -0.421754 -1.922254 -0.123767 13 1 0 -1.384702 -1.829736 -0.594942 14 6 0 -0.010314 -3.113565 0.256440 15 1 0 0.981292 -3.275043 0.637640 16 1 0 -0.599752 -4.001095 0.113880 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3522949 1.2595805 1.2223258 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.2917740658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_apphexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003837 Ang= 0.44 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.685362018 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003223074 0.004236357 0.004206555 2 1 0.000427947 -0.001077271 -0.003958480 3 1 0.000532244 -0.003631981 -0.002800649 4 6 0.004810944 -0.000514209 0.010681984 5 1 -0.000860360 -0.002525476 -0.002807732 6 6 0.002168380 0.002697874 -0.005758196 7 1 -0.001022016 0.000185253 -0.000793137 8 1 -0.002823654 -0.000687717 0.001306379 9 6 -0.002030632 -0.002696415 -0.005808881 10 1 0.002791741 0.000687379 0.001373424 11 1 0.001040615 -0.000185056 -0.000768621 12 6 -0.005063961 0.000511530 0.010564517 13 1 0.000926972 0.002526181 -0.002785810 14 6 -0.003322322 -0.004237408 0.004127539 15 1 -0.000333562 0.001078270 -0.003967277 16 1 -0.000465410 0.003632689 -0.002811613 ------------------------------------------------------------------- Cartesian Forces: Max 0.010681984 RMS 0.003499257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008583258 RMS 0.002640617 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 1.17D-04 DEPred=-1.25D-04 R=-9.39D-01 Trust test=-9.39D-01 RLast= 9.11D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00237 0.00238 0.01284 0.01917 Eigenvalues --- 0.02681 0.02685 0.02717 0.03783 0.03818 Eigenvalues --- 0.05121 0.05288 0.08540 0.09343 0.10469 Eigenvalues --- 0.12881 0.13099 0.13700 0.15522 0.15912 Eigenvalues --- 0.16000 0.16000 0.17057 0.19790 0.21943 Eigenvalues --- 0.22024 0.24615 0.28519 0.28819 0.36296 Eigenvalues --- 0.36877 0.37173 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37291 0.53930 Eigenvalues --- 0.58968 1.11274 RFO step: Lambda=-2.91452441D-04 EMin= 6.26095803D-04 Quartic linear search produced a step of -0.60065. Iteration 1 RMS(Cart)= 0.05469825 RMS(Int)= 0.00167758 Iteration 2 RMS(Cart)= 0.00200107 RMS(Int)= 0.00014933 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00014932 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014932 ClnCor: largest displacement from symmetrization is 6.06D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03062 0.00074 0.00039 0.00059 0.00098 2.03159 R2 2.03132 -0.00136 -0.00112 0.00010 -0.00102 2.03030 R3 2.48775 -0.00160 -0.00032 -0.00045 -0.00077 2.48698 R4 2.03340 0.00108 0.00025 0.00115 0.00140 2.03480 R5 2.88670 -0.00858 -0.00541 0.00082 -0.00459 2.88211 R6 2.05072 0.00029 0.00043 0.00038 0.00081 2.05153 R7 2.05604 -0.00036 -0.00151 0.00215 0.00064 2.05668 R8 2.92434 -0.00300 -0.00326 0.00106 -0.00220 2.92214 R9 2.05604 -0.00036 -0.00151 0.00215 0.00064 2.05668 R10 2.05072 0.00029 0.00043 0.00038 0.00081 2.05153 R11 2.88670 -0.00858 -0.00541 0.00082 -0.00459 2.88211 R12 2.03340 0.00108 0.00025 0.00115 0.00140 2.03480 R13 2.48775 -0.00160 -0.00032 -0.00045 -0.00077 2.48698 R14 2.03062 0.00074 0.00039 0.00059 0.00098 2.03159 R15 2.03132 -0.00136 -0.00112 0.00010 -0.00102 2.03030 A1 2.01418 0.00185 0.00557 -0.00117 0.00445 2.01862 A2 2.12569 0.00106 0.00160 -0.00023 0.00142 2.12711 A3 2.13826 -0.00232 -0.00466 0.00206 -0.00255 2.13570 A4 2.07598 0.00232 0.00241 0.00480 0.00771 2.08369 A5 2.19046 -0.00387 -0.00505 -0.00169 -0.00625 2.18421 A6 2.00884 0.00192 0.00662 -0.00607 0.00104 2.00987 A7 1.91827 0.00124 -0.00237 -0.00036 -0.00271 1.91556 A8 1.91191 -0.00048 -0.00021 -0.00148 -0.00170 1.91021 A9 1.98011 -0.00451 -0.00666 0.00335 -0.00330 1.97681 A10 1.85371 0.00041 0.00671 0.00197 0.00869 1.86240 A11 1.90316 0.00125 -0.00024 -0.00083 -0.00105 1.90211 A12 1.89224 0.00242 0.00365 -0.00275 0.00090 1.89314 A13 1.89224 0.00242 0.00365 -0.00275 0.00090 1.89314 A14 1.90316 0.00125 -0.00024 -0.00083 -0.00105 1.90211 A15 1.98011 -0.00451 -0.00666 0.00335 -0.00330 1.97681 A16 1.85371 0.00041 0.00671 0.00197 0.00869 1.86240 A17 1.91191 -0.00048 -0.00021 -0.00148 -0.00170 1.91021 A18 1.91827 0.00124 -0.00237 -0.00036 -0.00271 1.91556 A19 2.00884 0.00192 0.00662 -0.00607 0.00104 2.00987 A20 2.19046 -0.00387 -0.00505 -0.00169 -0.00625 2.18421 A21 2.07598 0.00232 0.00241 0.00480 0.00771 2.08369 A22 2.12569 0.00106 0.00160 -0.00023 0.00142 2.12711 A23 2.13826 -0.00232 -0.00466 0.00206 -0.00255 2.13570 A24 2.01418 0.00185 0.00557 -0.00117 0.00445 2.01862 D1 3.02940 0.00515 0.03977 -0.00439 0.03545 3.06485 D2 0.02962 0.00165 -0.01138 0.02235 0.01091 0.04053 D3 0.00078 -0.00152 0.00040 -0.01162 -0.01116 -0.01038 D4 -2.99900 -0.00502 -0.05075 0.01512 -0.03570 -3.03470 D5 -0.64189 0.00197 -0.13324 0.06023 -0.07308 -0.71497 D6 1.38854 0.00290 -0.12661 0.06154 -0.06512 1.32342 D7 -2.77765 0.00260 -0.12658 0.05922 -0.06742 -2.84506 D8 2.63671 -0.00147 -0.18255 0.08529 -0.09721 2.53950 D9 -1.61605 -0.00054 -0.17592 0.08661 -0.08925 -1.70530 D10 0.50095 -0.00084 -0.17590 0.08428 -0.09155 0.40940 D11 -1.00517 -0.00094 -0.00513 0.00530 0.00017 -1.00500 D12 1.00590 0.00151 0.00469 0.00572 0.01040 1.01631 D13 -3.13317 0.00092 -0.00306 0.00695 0.00387 -3.12929 D14 3.13390 -0.00035 0.00262 0.00407 0.00670 3.14060 D15 -1.13821 0.00210 0.01245 0.00448 0.01693 -1.12128 D16 1.00590 0.00151 0.00469 0.00572 0.01040 1.01631 D17 1.12282 -0.00280 -0.00720 0.00366 -0.00353 1.11929 D18 3.13390 -0.00035 0.00262 0.00407 0.00670 3.14060 D19 -1.00517 -0.00094 -0.00513 0.00530 0.00017 -1.00500 D20 0.50095 -0.00084 -0.17590 0.08428 -0.09155 0.40940 D21 -2.77765 0.00260 -0.12658 0.05922 -0.06742 -2.84506 D22 -1.61605 -0.00054 -0.17592 0.08661 -0.08925 -1.70530 D23 1.38854 0.00290 -0.12661 0.06154 -0.06512 1.32342 D24 2.63671 -0.00147 -0.18255 0.08529 -0.09721 2.53950 D25 -0.64189 0.00197 -0.13324 0.06023 -0.07308 -0.71497 D26 0.02962 0.00165 -0.01138 0.02235 0.01091 0.04053 D27 -2.99900 -0.00502 -0.05075 0.01512 -0.03570 -3.03470 D28 3.02940 0.00515 0.03977 -0.00439 0.03545 3.06485 D29 0.00078 -0.00152 0.00040 -0.01162 -0.01116 -0.01038 Item Value Threshold Converged? Maximum Force 0.008583 0.000450 NO RMS Force 0.002641 0.000300 NO Maximum Displacement 0.194612 0.001800 NO RMS Displacement 0.054767 0.001200 NO Predicted change in Energy=-2.132030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.710636 1.136677 -0.460856 2 1 0 -6.167903 2.006840 -0.783403 3 1 0 -7.772987 1.261729 -0.360458 4 6 0 -6.099858 0.015667 -0.141045 5 1 0 -6.675728 -0.808334 0.244733 6 6 0 -4.588529 -0.188944 -0.131690 7 1 0 -4.147023 0.297739 -0.995860 8 1 0 -4.163464 0.290050 0.748305 9 6 0 -4.173930 -1.678651 -0.126940 10 1 0 -4.619829 -2.157866 0.742562 11 1 0 -4.594730 -2.165114 -1.001502 12 6 0 -2.662805 -1.883264 -0.100353 13 1 0 -2.096289 -1.059362 0.299237 14 6 0 -2.044582 -3.004195 -0.405812 15 1 0 -2.579477 -3.874275 -0.741411 16 1 0 -0.984922 -3.129276 -0.280175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075071 0.000000 3 H 1.074387 1.819441 0.000000 4 C 1.316051 2.093328 2.097659 0.000000 5 H 2.069334 3.039762 2.419793 1.076768 0.000000 6 C 2.523680 2.782197 3.506788 1.525146 2.209466 7 H 2.749937 2.655206 3.805342 2.150311 3.026023 8 H 2.943966 3.051438 3.898996 2.148454 2.787742 9 C 3.804267 4.241428 4.653341 2.565173 2.674806 10 H 4.083344 4.697858 4.780449 2.774075 2.509141 11 H 3.958684 4.464039 4.717575 2.785966 2.779300 12 C 5.063096 5.280642 6.006047 3.926949 4.168706 13 H 5.166481 5.210734 6.168271 4.168706 4.586638 14 C 6.238743 6.500371 7.142464 5.063096 5.166481 15 H 6.500371 6.889563 7.314111 5.280642 5.210734 16 H 7.142464 7.314111 8.084874 6.006047 6.168271 6 7 8 9 10 6 C 0.000000 7 H 1.085623 0.000000 8 H 1.088351 1.744260 0.000000 9 C 1.546332 2.159134 2.154518 0.000000 10 H 2.154518 3.045595 2.490099 1.088351 0.000000 11 H 2.159134 2.503221 3.045595 1.085623 1.744260 12 C 2.565173 2.785966 2.774075 1.525146 2.148454 13 H 2.674806 2.779300 2.509141 2.209466 2.787742 14 C 3.804267 3.958684 4.083344 2.523680 2.943966 15 H 4.241428 4.464039 4.697858 2.782197 3.051438 16 H 4.653341 4.717575 4.780449 3.506788 3.898996 11 12 13 14 15 11 H 0.000000 12 C 2.150311 0.000000 13 H 3.026023 1.076768 0.000000 14 C 2.749937 1.316051 2.069334 0.000000 15 H 2.655206 2.093328 3.039762 1.075071 0.000000 16 H 3.805342 2.097659 2.419793 1.074387 1.819441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.050605 2.937126 0.208824 2 1 0 0.159812 3.441072 0.537920 3 1 0 1.920915 3.556878 0.095798 4 6 0 1.050605 1.658753 -0.103833 5 1 0 1.947598 1.210858 -0.496545 6 6 0 -0.176281 0.752802 -0.095217 7 1 0 -0.788281 0.972185 0.774211 8 1 0 -0.788487 0.963554 -0.970027 9 6 0 0.176281 -0.752802 -0.095217 10 1 0 0.788487 -0.963554 -0.970027 11 1 0 0.788281 -0.972185 0.774211 12 6 0 -1.050605 -1.658753 -0.103833 13 1 0 -1.947598 -1.210858 -0.496545 14 6 0 -1.050605 -2.937126 0.208824 15 1 0 -0.159812 -3.441072 0.537920 16 1 0 -1.920915 -3.556878 0.095798 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9066416 1.2627872 1.2202977 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.5056550351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.25D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Lowest energy guess from the checkpoint file: "H:\Y3C Physical\lkb_apphexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984585 0.000000 0.000000 0.174906 Ang= 20.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985249 0.000000 0.000000 0.171127 Ang= 19.71 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RHF) = -231.685795872 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001676048 0.002525229 0.001604166 2 1 0.000297690 -0.000755028 -0.002339798 3 1 0.000491187 -0.002413144 -0.001849423 4 6 0.003975331 -0.001406652 0.009315589 5 1 -0.000927555 -0.000902338 -0.002489359 6 6 0.002406460 0.002280774 -0.004552539 7 1 -0.000521565 0.000385152 0.000016363 8 1 -0.002122863 -0.000619734 0.000357702 9 6 -0.002297357 -0.002279618 -0.004609130 10 1 0.002113740 0.000619637 0.000408310 11 1 0.000521029 -0.000385157 0.000028682 12 6 -0.004196049 0.001404315 0.009218633 13 1 0.000986571 0.000902963 -0.002466337 14 6 -0.001713767 -0.002525628 0.001563161 15 1 -0.000241888 0.000755619 -0.002346033 16 1 -0.000447013 0.002413612 -0.001859987 ------------------------------------------------------------------- Cartesian Forces: Max 0.009315589 RMS 0.002715456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005884801 RMS 0.001904871 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 DE= -3.17D-04 DEPred=-2.13D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 6.22D-01 DXNew= 4.2426D-01 1.8660D+00 Trust test= 1.48D+00 RLast= 6.22D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -20.18536 0.00000 0.00237 0.00238 0.01279 Eigenvalues --- 0.02673 0.02681 0.02694 0.03153 0.03858 Eigenvalues --- 0.03861 0.05129 0.05301 0.07698 0.09299 Eigenvalues --- 0.10135 0.12849 0.13026 0.14216 0.15939 Eigenvalues --- 0.16000 0.16000 0.16184 0.18076 0.20354 Eigenvalues --- 0.21958 0.22016 0.24902 0.28519 0.29057 Eigenvalues --- 0.36459 0.37111 0.37212 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37422 Eigenvalues --- 0.53930 0.59118 RFO step: Lambda=-2.01853710D+01 EMin=-2.01853594D+01 I= 1 Eig= -2.02D+01 Dot1= -9.16D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.16D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.86D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.17861982 RMS(Int)= 0.00861013 Iteration 2 RMS(Cart)= 0.01610963 RMS(Int)= 0.00192725 Iteration 3 RMS(Cart)= 0.00006118 RMS(Int)= 0.00192698 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00192698 ClnCor: largest displacement from symmetrization is 7.29D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03159 0.00024 0.00000 -0.00880 -0.00880 2.02279 R2 2.03030 -0.00094 0.00000 -0.02866 -0.02866 2.00164 R3 2.48698 -0.00106 0.00000 -0.02451 -0.02451 2.46247 R4 2.03480 0.00029 0.00000 -0.01027 -0.01027 2.02453 R5 2.88211 -0.00588 0.00000 -0.23229 -0.23229 2.64981 R6 2.05153 -0.00005 0.00000 -0.01109 -0.01109 2.04044 R7 2.05668 -0.00081 0.00000 -0.06293 -0.06293 1.99376 R8 2.92214 -0.00229 0.00000 -0.06338 -0.06338 2.85877 R9 2.05668 -0.00081 0.00000 -0.06293 -0.06293 1.99376 R10 2.05153 -0.00005 0.00000 -0.01109 -0.01109 2.04044 R11 2.88211 -0.00588 0.00000 -0.23229 -0.23229 2.64981 R12 2.03480 0.00029 0.00000 -0.01027 -0.01027 2.02453 R13 2.48698 -0.00106 0.00000 -0.02451 -0.02451 2.46247 R14 2.03159 0.00024 0.00000 -0.00880 -0.00880 2.02279 R15 2.03030 -0.00094 0.00000 -0.02866 -0.02866 2.00164 A1 2.01862 0.00141 0.00000 0.05277 0.05115 2.06977 A2 2.12711 0.00060 0.00000 0.01657 0.01495 2.14206 A3 2.13570 -0.00179 0.00000 -0.06357 -0.06519 2.07051 A4 2.08369 0.00076 0.00000 -0.01760 -0.01946 2.06422 A5 2.18421 -0.00246 0.00000 -0.05976 -0.06163 2.12258 A6 2.00987 0.00195 0.00000 0.08838 0.08650 2.09638 A7 1.91556 0.00122 0.00000 0.05294 0.05444 1.97000 A8 1.91021 -0.00016 0.00000 -0.00993 -0.00657 1.90364 A9 1.97681 -0.00395 0.00000 -0.16426 -0.16258 1.81423 A10 1.86240 -0.00005 0.00000 -0.01601 -0.01973 1.84267 A11 1.90211 0.00111 0.00000 0.05159 0.05059 1.95270 A12 1.89314 0.00206 0.00000 0.09431 0.09045 1.98359 A13 1.89314 0.00206 0.00000 0.09431 0.09045 1.98359 A14 1.90211 0.00111 0.00000 0.05159 0.05059 1.95270 A15 1.97681 -0.00395 0.00000 -0.16426 -0.16258 1.81423 A16 1.86240 -0.00005 0.00000 -0.01601 -0.01973 1.84267 A17 1.91021 -0.00016 0.00000 -0.00993 -0.00657 1.90364 A18 1.91556 0.00122 0.00000 0.05294 0.05444 1.97000 A19 2.00987 0.00195 0.00000 0.08838 0.08650 2.09638 A20 2.18421 -0.00246 0.00000 -0.05976 -0.06163 2.12258 A21 2.08369 0.00076 0.00000 -0.01760 -0.01946 2.06422 A22 2.12711 0.00060 0.00000 0.01657 0.01495 2.14206 A23 2.13570 -0.00179 0.00000 -0.06357 -0.06519 2.07051 A24 2.01862 0.00141 0.00000 0.05277 0.05115 2.06977 D1 3.06485 0.00350 0.00000 0.10934 0.10743 -3.11091 D2 0.04053 0.00062 0.00000 -0.01548 -0.01363 0.02690 D3 -0.01038 -0.00064 0.00000 -0.00176 -0.00361 -0.01399 D4 -3.03470 -0.00353 0.00000 -0.12658 -0.12467 3.12382 D5 -0.71497 0.00176 0.00000 0.07648 0.07750 -0.63747 D6 1.32342 0.00231 0.00000 0.08189 0.08140 1.40482 D7 -2.84506 0.00217 0.00000 0.08497 0.08812 -2.75694 D8 2.53950 -0.00096 0.00000 -0.03779 -0.03923 2.50027 D9 -1.70530 -0.00041 0.00000 -0.03237 -0.03532 -1.74062 D10 0.40940 -0.00055 0.00000 -0.02930 -0.02860 0.38080 D11 -1.00500 -0.00062 0.00000 -0.02075 -0.02205 -1.02705 D12 1.01631 0.00103 0.00000 0.03925 0.04161 1.05792 D13 -3.12929 0.00071 0.00000 0.03289 0.03500 -3.09429 D14 3.14060 -0.00031 0.00000 -0.01439 -0.01544 3.12516 D15 -1.12128 0.00135 0.00000 0.04562 0.04822 -1.07306 D16 1.01631 0.00103 0.00000 0.03925 0.04161 1.05792 D17 1.11929 -0.00196 0.00000 -0.07439 -0.07910 1.04019 D18 3.14060 -0.00031 0.00000 -0.01439 -0.01544 3.12516 D19 -1.00500 -0.00062 0.00000 -0.02075 -0.02205 -1.02705 D20 0.40940 -0.00055 0.00000 -0.02930 -0.02860 0.38080 D21 -2.84506 0.00217 0.00000 0.08497 0.08812 -2.75694 D22 -1.70530 -0.00041 0.00000 -0.03237 -0.03532 -1.74062 D23 1.32342 0.00231 0.00000 0.08189 0.08140 1.40482 D24 2.53950 -0.00096 0.00000 -0.03779 -0.03923 2.50027 D25 -0.71497 0.00176 0.00000 0.07648 0.07750 -0.63747 D26 0.04053 0.00062 0.00000 -0.01548 -0.01363 0.02690 D27 -3.03470 -0.00353 0.00000 -0.12658 -0.12467 3.12382 D28 3.06485 0.00350 0.00000 0.10934 0.10743 -3.11091 D29 -0.01038 -0.00064 0.00000 -0.00176 -0.00361 -0.01399 Item Value Threshold Converged? Maximum Force 0.005885 0.000450 NO RMS Force 0.001905 0.000300 NO Maximum Displacement 0.456970 0.001800 NO RMS Displacement 0.192374 0.001200 NO Predicted change in Energy=-3.631709D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.512348 0.995912 -0.481677 2 1 0 -5.987187 1.841488 -0.875365 3 1 0 -7.571157 1.019938 -0.464344 4 6 0 -5.905348 -0.080433 -0.068086 5 1 0 -6.503205 -0.895746 0.286298 6 6 0 -4.507337 -0.187900 -0.083635 7 1 0 -4.058856 0.294052 -0.939473 8 1 0 -4.113994 0.309102 0.759812 9 6 0 -4.256243 -1.679707 -0.080833 10 1 0 -4.669558 -2.176920 0.752883 11 1 0 -4.684214 -2.161442 -0.947230 12 6 0 -2.858998 -1.787182 -0.032023 13 1 0 -2.269753 -0.971960 0.336703 14 6 0 -2.242318 -2.863425 -0.431313 15 1 0 -2.757953 -3.708900 -0.837609 16 1 0 -1.184222 -2.887458 -0.388777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070413 0.000000 3 H 1.059223 1.831077 0.000000 4 C 1.303083 2.086188 2.035376 0.000000 5 H 2.041626 3.017977 2.318152 1.071333 0.000000 6 C 2.362184 2.633478 3.315238 1.402222 2.149740 7 H 2.592644 2.473283 3.617860 2.075834 2.982109 8 H 2.786593 2.920764 3.735748 2.011492 2.717388 9 C 3.522730 4.003282 4.292298 2.297257 2.407949 10 H 3.871288 4.531549 4.485623 2.568350 2.285032 11 H 3.678001 4.210267 4.323054 2.568007 2.536198 12 C 4.614625 4.864569 5.501932 3.492068 3.765133 13 H 4.747829 4.817044 5.719634 3.765133 4.234438 14 C 5.755881 6.029712 6.593794 4.614625 4.747829 15 H 6.029712 6.421540 6.757823 4.864569 4.817044 16 H 6.593794 6.757823 7.487749 5.501932 5.719634 6 7 8 9 10 6 C 0.000000 7 H 1.079755 0.000000 8 H 1.055051 1.700246 0.000000 9 C 1.512794 2.161469 2.163857 0.000000 10 H 2.163857 3.056587 2.547353 1.055051 0.000000 11 H 2.161469 2.533887 3.056587 1.079755 1.700246 12 C 2.297257 2.568007 2.568350 1.402222 2.011492 13 H 2.407949 2.536198 2.285032 2.149740 2.717388 14 C 3.522730 3.678001 3.871288 2.362184 2.786593 15 H 4.003282 4.210267 4.531549 2.633478 2.920764 16 H 4.292298 4.323054 4.485623 3.315238 3.735748 11 12 13 14 15 11 H 0.000000 12 C 2.075834 0.000000 13 H 2.982109 1.071333 0.000000 14 C 2.592644 1.303083 2.041626 0.000000 15 H 2.473283 2.086188 3.017977 1.070413 0.000000 16 H 3.617860 2.035376 2.318152 1.059223 1.831077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902485 2.732776 0.252545 2 1 0 0.032173 3.210609 0.652566 3 1 0 1.810824 3.276815 0.222609 4 6 0 0.902485 1.494709 -0.153924 5 1 0 1.821441 1.079338 -0.515504 6 6 0 -0.259494 0.710492 -0.121742 7 1 0 -0.878625 0.912778 0.739436 8 1 0 -0.855829 0.943296 -0.960383 9 6 0 0.259494 -0.710492 -0.121742 10 1 0 0.855829 -0.943296 -0.960383 11 1 0 0.878625 -0.912778 0.739436 12 6 0 -0.902485 -1.494709 -0.153924 13 1 0 -1.821441 -1.079338 -0.515504 14 6 0 -0.902485 -2.732776 0.252545 15 1 0 -0.032173 -3.210609 0.652566 16 1 0 -1.810824 -3.276815 0.222609 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5262370 1.5005696 1.4429004 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7627988579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 3.85D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_apphexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.000000 0.000000 -0.011376 Ang= -1.30 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.646776600 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.9974 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.020010282 0.004169589 -0.005548338 2 1 0.000074627 0.002960172 -0.000575385 3 1 -0.012345817 0.009224190 -0.001765620 4 6 -0.070825868 0.037190939 -0.007171913 5 1 0.001435756 -0.002346163 0.003546112 6 6 0.012700724 -0.023046423 -0.006956815 7 1 0.000736290 -0.003455970 -0.005766518 8 1 0.015866491 0.000527523 0.023379851 9 6 -0.012531522 0.023048215 -0.007251485 10 1 -0.016418756 -0.000533371 0.022995244 11 1 -0.000598768 0.003457427 -0.005781545 12 6 0.070976686 -0.037189342 -0.005492615 13 1 -0.001519803 0.002345273 0.003511507 14 6 0.020136748 -0.004168250 -0.005071292 15 1 -0.000060895 -0.002960027 -0.000577745 16 1 0.012384390 -0.009223782 -0.001473443 ------------------------------------------------------------------- Cartesian Forces: Max 0.070976686 RMS 0.019099054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105162471 RMS 0.024336820 Search for a local minimum. Step number 10 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 8 10 9 ITU= 0 1 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00237 0.00239 0.01194 0.02640 Eigenvalues --- 0.02681 0.02688 0.03635 0.04542 0.04706 Eigenvalues --- 0.04982 0.05240 0.05451 0.08122 0.08549 Eigenvalues --- 0.11850 0.11954 0.14221 0.14929 0.16000 Eigenvalues --- 0.16000 0.16000 0.16417 0.20236 0.21664 Eigenvalues --- 0.22000 0.24500 0.28519 0.28856 0.36355 Eigenvalues --- 0.37134 0.37192 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37334 0.47458 Eigenvalues --- 0.53930 0.61708 RFO step: Lambda=-3.07513566D-03 EMin= 5.35747951D-06 Quartic linear search produced a step of -0.88904. Iteration 1 RMS(Cart)= 0.17920441 RMS(Int)= 0.00909991 Iteration 2 RMS(Cart)= 0.01027939 RMS(Int)= 0.00050559 Iteration 3 RMS(Cart)= 0.00007413 RMS(Int)= 0.00050120 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050120 ClnCor: largest displacement from symmetrization is 1.49D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02279 0.00259 0.00783 0.00277 0.01060 2.03338 R2 2.00164 0.01252 0.02548 -0.00268 0.02279 2.02444 R3 2.46247 0.03105 0.02179 0.00299 0.02478 2.48725 R4 2.02453 0.00216 0.00913 0.00448 0.01361 2.03814 R5 2.64981 0.10516 0.20652 0.00064 0.20715 2.85697 R6 2.04044 0.00333 0.00986 0.00034 0.01020 2.05064 R7 1.99376 0.02485 0.05595 0.00436 0.06031 2.05407 R8 2.85877 0.03689 0.05634 -0.00068 0.05566 2.91443 R9 1.99376 0.02485 0.05595 0.00436 0.06031 2.05407 R10 2.04044 0.00333 0.00986 0.00034 0.01020 2.05064 R11 2.64981 0.10516 0.20652 0.00064 0.20715 2.85697 R12 2.02453 0.00216 0.00913 0.00448 0.01361 2.03814 R13 2.46247 0.03105 0.02179 0.00299 0.02478 2.48725 R14 2.02279 0.00259 0.00783 0.00277 0.01060 2.03338 R15 2.00164 0.01252 0.02548 -0.00268 0.02279 2.02444 A1 2.06977 -0.00696 -0.04547 0.00456 -0.03941 2.03036 A2 2.14206 -0.00408 -0.01329 -0.00289 -0.01468 2.12738 A3 2.07051 0.01113 0.05795 -0.00507 0.05439 2.12490 A4 2.06422 -0.00932 0.01730 0.02350 0.04125 2.10547 A5 2.12258 0.02485 0.05479 -0.01526 0.03999 2.16256 A6 2.09638 -0.01553 -0.07690 -0.00827 -0.08470 2.01168 A7 1.97000 -0.02003 -0.04840 -0.00180 -0.04996 1.92005 A8 1.90364 -0.01142 0.00584 -0.00443 0.00156 1.90520 A9 1.81423 0.05921 0.14454 0.00298 0.14786 1.96210 A10 1.84267 0.01300 0.01754 0.01518 0.03284 1.87551 A11 1.95270 -0.01937 -0.04497 -0.00666 -0.05149 1.90121 A12 1.98359 -0.02359 -0.08041 -0.00611 -0.08593 1.89766 A13 1.98359 -0.02359 -0.08041 -0.00611 -0.08593 1.89766 A14 1.95270 -0.01937 -0.04497 -0.00666 -0.05149 1.90121 A15 1.81423 0.05921 0.14454 0.00298 0.14786 1.96210 A16 1.84267 0.01300 0.01754 0.01518 0.03284 1.87551 A17 1.90364 -0.01142 0.00584 -0.00443 0.00156 1.90520 A18 1.97000 -0.02003 -0.04840 -0.00180 -0.04996 1.92005 A19 2.09638 -0.01553 -0.07690 -0.00827 -0.08470 2.01168 A20 2.12258 0.02485 0.05479 -0.01526 0.03999 2.16256 A21 2.06422 -0.00932 0.01730 0.02350 0.04125 2.10547 A22 2.14206 -0.00408 -0.01329 -0.00289 -0.01468 2.12738 A23 2.07051 0.01113 0.05795 -0.00507 0.05439 2.12490 A24 2.06977 -0.00696 -0.04547 0.00456 -0.03941 2.03036 D1 -3.11091 -0.00088 -0.09551 0.06932 -0.02633 -3.13723 D2 0.02690 -0.00045 0.01212 0.05894 0.07124 0.09815 D3 -0.01399 0.00122 0.00321 -0.02110 -0.01807 -0.03207 D4 3.12382 0.00165 0.11083 -0.03148 0.07950 -3.07987 D5 -0.63747 0.00346 -0.06890 0.17489 0.10612 -0.53135 D6 1.40482 0.00011 -0.07237 0.18977 0.11776 1.52258 D7 -2.75694 -0.00025 -0.07835 0.18205 0.10353 -2.65341 D8 2.50027 0.00392 0.03487 0.16439 0.19919 2.69946 D9 -1.74062 0.00056 0.03140 0.17928 0.21083 -1.52979 D10 0.38080 0.00021 0.02543 0.17155 0.19660 0.57740 D11 -1.02705 0.00506 0.01960 -0.00546 0.01410 -1.01295 D12 1.05792 -0.00887 -0.03699 0.00510 -0.03198 1.02594 D13 -3.09429 -0.00633 -0.03112 0.00118 -0.03019 -3.12448 D14 3.12516 0.00252 0.01373 -0.00154 0.01231 3.13747 D15 -1.07306 -0.01142 -0.04287 0.00903 -0.03376 -1.10682 D16 1.05792 -0.00887 -0.03699 0.00510 -0.03198 1.02594 D17 1.04019 0.01645 0.07033 -0.01211 0.05839 1.09858 D18 3.12516 0.00252 0.01373 -0.00154 0.01231 3.13747 D19 -1.02705 0.00506 0.01960 -0.00546 0.01410 -1.01295 D20 0.38080 0.00021 0.02543 0.17155 0.19660 0.57740 D21 -2.75694 -0.00025 -0.07835 0.18205 0.10353 -2.65341 D22 -1.74062 0.00056 0.03140 0.17928 0.21083 -1.52979 D23 1.40482 0.00011 -0.07237 0.18977 0.11776 1.52258 D24 2.50027 0.00392 0.03487 0.16439 0.19919 2.69946 D25 -0.63747 0.00346 -0.06890 0.17489 0.10612 -0.53135 D26 0.02690 -0.00045 0.01212 0.05894 0.07124 0.09815 D27 3.12382 0.00165 0.11083 -0.03148 0.07950 -3.07987 D28 -3.11091 -0.00088 -0.09551 0.06932 -0.02633 -3.13723 D29 -0.01399 0.00122 0.00321 -0.02110 -0.01807 -0.03207 Item Value Threshold Converged? Maximum Force 0.105162 0.000450 NO RMS Force 0.024337 0.000300 NO Maximum Displacement 0.437137 0.001800 NO RMS Displacement 0.182335 0.001200 NO Predicted change in Energy=-6.397756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.665541 1.076297 -0.568923 2 1 0 -6.117063 1.829822 -1.106688 3 1 0 -7.725857 1.215189 -0.504953 4 6 0 -6.072918 0.020715 -0.052288 5 1 0 -6.643166 -0.724389 0.479575 6 6 0 -4.575464 -0.187288 -0.046441 7 1 0 -4.131037 0.288840 -0.914394 8 1 0 -4.153114 0.285136 0.836695 9 6 0 -4.189021 -1.680328 -0.042027 10 1 0 -4.632280 -2.152974 0.830681 11 1 0 -4.612651 -2.156236 -0.920438 12 6 0 -2.691852 -1.888334 -0.012265 13 1 0 -2.134433 -1.143366 0.533215 14 6 0 -2.087090 -2.943788 -0.514907 15 1 0 -2.622604 -3.697176 -1.065771 16 1 0 -1.028598 -3.082699 -0.425739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076020 0.000000 3 H 1.071286 1.824302 0.000000 4 C 1.316195 2.094416 2.088991 0.000000 5 H 2.083823 3.052378 2.429708 1.078537 0.000000 6 C 2.497610 2.751252 3.478815 1.511842 2.200128 7 H 2.676406 2.521092 3.734769 2.141499 3.046404 8 H 2.985630 3.165420 3.928041 2.132101 2.710541 9 C 3.742961 4.143913 4.594294 2.538252 2.684906 10 H 4.064632 4.671257 4.764311 2.753179 2.491544 11 H 3.845412 4.264576 4.607732 2.761373 2.851879 12 C 4.988899 5.172477 5.934291 3.882998 4.148441 13 H 5.164548 5.233591 6.156671 4.148441 4.528476 14 C 6.093129 6.275209 7.006632 4.988899 5.164548 15 H 6.275209 6.539161 7.105564 5.172477 5.233591 16 H 7.006632 7.105564 7.958103 5.934291 6.156671 6 7 8 9 10 6 C 0.000000 7 H 1.085153 0.000000 8 H 1.086964 1.751232 0.000000 9 C 1.542248 2.154533 2.153252 0.000000 10 H 2.153252 3.042859 2.484757 1.086964 0.000000 11 H 2.154533 2.492065 3.042859 1.085153 1.751232 12 C 2.538252 2.761373 2.753179 1.511842 2.132101 13 H 2.684906 2.851879 2.491544 2.200128 2.710541 14 C 3.742961 3.845412 4.064632 2.497610 2.985630 15 H 4.143913 4.264576 4.671257 2.751252 3.165420 16 H 4.594294 4.607732 4.764311 3.478815 3.928041 11 12 13 14 15 11 H 0.000000 12 C 2.141499 0.000000 13 H 3.046404 1.078537 0.000000 14 C 2.676406 1.316195 2.083823 0.000000 15 H 2.521092 2.094416 3.052378 1.076020 0.000000 16 H 3.734769 2.088991 2.429708 1.071286 1.824302 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999588 2.877912 0.331527 2 1 0 0.156373 3.265839 0.875880 3 1 0 1.852598 3.521467 0.254953 4 6 0 0.999588 1.664405 -0.178147 5 1 0 1.857645 1.294577 -0.716857 6 6 0 -0.200250 0.744669 -0.166189 7 1 0 -0.812662 0.944552 0.707055 8 1 0 -0.809878 0.942126 -1.044173 9 6 0 0.200250 -0.744669 -0.166189 10 1 0 0.809878 -0.942126 -1.044173 11 1 0 0.812662 -0.944552 0.707055 12 6 0 -0.999588 -1.664405 -0.178147 13 1 0 -1.857645 -1.294577 -0.716857 14 6 0 -0.999588 -2.877912 0.331527 15 1 0 -0.156373 -3.265839 0.875880 16 1 0 -1.852598 -3.521467 0.254953 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7206738 1.2992680 1.2712975 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.8754620664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.13D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Lowest energy guess from the checkpoint file: "H:\Y3C Physical\lkb_apphexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.000000 -0.007136 Ang= -0.82 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 0.004248 Ang= 0.49 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RHF) = -231.688213151 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001274955 -0.003620533 -0.004516994 2 1 -0.000203713 -0.000070435 0.001813151 3 1 -0.001602596 0.000427120 -0.000049276 4 6 0.002460084 0.004254464 0.006511987 5 1 -0.001115165 0.001743427 -0.001568880 6 6 0.001904754 -0.001443198 -0.003669696 7 1 -0.000191504 0.001190258 0.000770275 8 1 -0.000294333 -0.000167712 0.000705944 9 6 -0.001816828 0.001444129 -0.003713651 10 1 0.000277438 0.000167533 0.000712796 11 1 0.000173110 -0.001190452 0.000774316 12 6 -0.002614450 -0.004256098 0.006450483 13 1 0.001152215 -0.001743034 -0.001542318 14 6 0.001382150 0.003621668 -0.004484438 15 1 0.000160477 0.000069977 0.001817506 16 1 0.001603317 -0.000427112 -0.000011206 ------------------------------------------------------------------- Cartesian Forces: Max 0.006511987 RMS 0.002383664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003747130 RMS 0.001295168 Search for a local minimum. Step number 11 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 8 9 11 DE= -2.42D-03 DEPred=-6.40D-03 R= 3.78D-01 Trust test= 3.78D-01 RLast= 6.48D-01 DXMaxT set to 4.24D-01 ITU= 0 0 1 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00239 0.01287 0.02294 Eigenvalues --- 0.02681 0.02685 0.02739 0.03972 0.04052 Eigenvalues --- 0.05156 0.05333 0.05803 0.09147 0.09276 Eigenvalues --- 0.12743 0.12806 0.14118 0.14541 0.15959 Eigenvalues --- 0.16000 0.16000 0.16703 0.21344 0.21970 Eigenvalues --- 0.22010 0.24527 0.28519 0.28795 0.36327 Eigenvalues --- 0.37120 0.37171 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37265 0.37296 0.53930 Eigenvalues --- 0.54427 0.62514 RFO step: Lambda=-1.99202032D-03 EMin= 7.05482408D-07 Quartic linear search produced a step of 0.43645. Iteration 1 RMS(Cart)= 0.16086002 RMS(Int)= 0.03108172 Iteration 2 RMS(Cart)= 0.05511113 RMS(Int)= 0.00146822 Iteration 3 RMS(Cart)= 0.00205734 RMS(Int)= 0.00019615 Iteration 4 RMS(Cart)= 0.00000234 RMS(Int)= 0.00019614 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019614 ClnCor: largest displacement from symmetrization is 3.09D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00106 0.00078 -0.00115 -0.00037 2.03301 R2 2.02444 0.00164 -0.00256 0.00249 -0.00007 2.02436 R3 2.48725 -0.00015 0.00012 -0.00192 -0.00181 2.48544 R4 2.03814 -0.00139 0.00146 -0.00047 0.00099 2.03913 R5 2.85697 0.00209 -0.01097 -0.00898 -0.01995 2.83701 R6 2.05064 -0.00017 -0.00039 0.00003 -0.00035 2.05029 R7 2.05407 0.00039 -0.00114 0.00235 0.00121 2.05527 R8 2.91443 0.00232 -0.00337 0.00385 0.00048 2.91491 R9 2.05407 0.00039 -0.00114 0.00235 0.00121 2.05527 R10 2.05064 -0.00017 -0.00039 0.00003 -0.00035 2.05029 R11 2.85697 0.00209 -0.01097 -0.00898 -0.01995 2.83701 R12 2.03814 -0.00139 0.00146 -0.00047 0.00099 2.03913 R13 2.48725 -0.00015 0.00012 -0.00192 -0.00181 2.48544 R14 2.03338 -0.00106 0.00078 -0.00115 -0.00037 2.03301 R15 2.02444 0.00164 -0.00256 0.00249 -0.00007 2.02436 A1 2.03036 -0.00007 0.00512 -0.00547 -0.00100 2.02936 A2 2.12738 -0.00035 0.00012 0.00074 0.00020 2.12758 A3 2.12490 0.00046 -0.00471 0.00556 0.00019 2.12510 A4 2.10547 -0.00375 0.00951 -0.00397 0.00548 2.11095 A5 2.16256 0.00335 -0.00945 0.00889 -0.00061 2.16195 A6 2.01168 0.00056 0.00079 -0.00679 -0.00606 2.00561 A7 1.92005 -0.00026 0.00196 0.00041 0.00237 1.92242 A8 1.90520 -0.00044 -0.00219 -0.00279 -0.00500 1.90020 A9 1.96210 0.00016 -0.00642 -0.00024 -0.00670 1.95540 A10 1.87551 -0.00015 0.00572 -0.00132 0.00439 1.87990 A11 1.90121 0.00041 -0.00039 0.00502 0.00462 1.90583 A12 1.89766 0.00028 0.00197 -0.00115 0.00075 1.89841 A13 1.89766 0.00028 0.00197 -0.00115 0.00075 1.89841 A14 1.90121 0.00041 -0.00039 0.00502 0.00462 1.90583 A15 1.96210 0.00016 -0.00642 -0.00024 -0.00670 1.95540 A16 1.87551 -0.00015 0.00572 -0.00132 0.00439 1.87990 A17 1.90520 -0.00044 -0.00219 -0.00279 -0.00500 1.90020 A18 1.92005 -0.00026 0.00196 0.00041 0.00237 1.92242 A19 2.01168 0.00056 0.00079 -0.00679 -0.00606 2.00561 A20 2.16256 0.00335 -0.00945 0.00889 -0.00061 2.16195 A21 2.10547 -0.00375 0.00951 -0.00397 0.00548 2.11095 A22 2.12738 -0.00035 0.00012 0.00074 0.00020 2.12758 A23 2.12490 0.00046 -0.00471 0.00556 0.00019 2.12510 A24 2.03036 -0.00007 0.00512 -0.00547 -0.00100 2.02936 D1 -3.13723 -0.00020 0.03540 -0.03218 0.00321 -3.13403 D2 0.09815 -0.00236 0.02515 -0.00662 0.01851 0.11665 D3 -0.03207 0.00106 -0.00946 -0.00423 -0.01367 -0.04574 D4 -3.07987 -0.00109 -0.01971 0.02133 0.00163 -3.07824 D5 -0.53135 0.00210 0.08014 0.17683 0.25697 -0.27438 D6 1.52258 0.00150 0.08692 0.17381 0.26070 1.78328 D7 -2.65341 0.00165 0.08365 0.17029 0.25396 -2.39945 D8 2.69946 0.00027 0.06982 0.20106 0.27088 2.97034 D9 -1.52979 -0.00032 0.07660 0.19804 0.27462 -1.25518 D10 0.57740 -0.00017 0.07332 0.19452 0.26788 0.84528 D11 -1.01295 -0.00001 -0.00347 0.01640 0.01293 -1.00002 D12 1.02594 0.00019 0.00421 0.01696 0.02117 1.04712 D13 -3.12448 0.00025 0.00210 0.02085 0.02296 -3.10152 D14 3.13747 -0.00008 -0.00136 0.01251 0.01114 -3.13457 D15 -1.10682 0.00013 0.00631 0.01307 0.01939 -1.08743 D16 1.02594 0.00019 0.00421 0.01696 0.02117 1.04712 D17 1.09858 -0.00028 -0.00904 0.01195 0.00289 1.10147 D18 3.13747 -0.00008 -0.00136 0.01251 0.01114 -3.13457 D19 -1.01295 -0.00001 -0.00347 0.01640 0.01293 -1.00002 D20 0.57740 -0.00017 0.07332 0.19452 0.26788 0.84528 D21 -2.65341 0.00165 0.08365 0.17029 0.25396 -2.39945 D22 -1.52979 -0.00032 0.07660 0.19804 0.27462 -1.25518 D23 1.52258 0.00150 0.08692 0.17381 0.26070 1.78328 D24 2.69946 0.00027 0.06982 0.20106 0.27088 2.97034 D25 -0.53135 0.00210 0.08014 0.17683 0.25697 -0.27438 D26 0.09815 -0.00236 0.02515 -0.00662 0.01851 0.11665 D27 -3.07987 -0.00109 -0.01971 0.02133 0.00163 -3.07824 D28 -3.13723 -0.00020 0.03540 -0.03218 0.00321 -3.13403 D29 -0.03207 0.00106 -0.00946 -0.00423 -0.01367 -0.04574 Item Value Threshold Converged? Maximum Force 0.003747 0.000450 NO RMS Force 0.001295 0.000300 NO Maximum Displacement 0.643343 0.001800 NO RMS Displacement 0.209960 0.001200 NO Predicted change in Energy=-1.881386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.630822 0.973934 -0.701324 2 1 0 -6.100250 1.539626 -1.446900 3 1 0 -7.683237 1.159018 -0.625582 4 6 0 -6.033203 0.063486 0.036097 5 1 0 -6.581918 -0.499941 0.774903 6 6 0 -4.552046 -0.181300 0.025823 7 1 0 -4.102596 0.283002 -0.845709 8 1 0 -4.113398 0.278116 0.908664 9 6 0 -4.214154 -1.686334 0.029657 10 1 0 -4.673699 -2.145972 0.901686 11 1 0 -4.642720 -2.150415 -0.852448 12 6 0 -2.733660 -1.931127 0.075138 13 1 0 -2.202696 -1.367888 0.826944 14 6 0 -2.118648 -2.841392 -0.648071 15 1 0 -2.631312 -3.406893 -1.406213 16 1 0 -1.068334 -3.026497 -0.547335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075824 0.000000 3 H 1.071247 1.823534 0.000000 4 C 1.315239 2.093505 2.088210 0.000000 5 H 2.086611 3.054218 2.434421 1.079061 0.000000 6 C 2.486890 2.743617 3.467728 1.501284 2.187015 7 H 2.624911 2.435396 3.692811 2.133779 3.063727 8 H 3.068166 3.329815 3.984175 2.119691 2.591690 9 C 3.667648 4.018009 4.534303 2.524054 2.751223 10 H 4.016688 4.597231 4.723645 2.734812 2.523250 11 H 3.706339 4.011753 4.499840 2.761215 3.022057 12 C 4.922412 5.069186 5.876930 3.855773 4.164979 13 H 5.237178 5.367954 6.207368 4.164979 4.464709 14 C 5.909252 5.973658 6.853352 4.922412 5.237178 15 H 5.973658 6.041790 6.854114 5.069186 5.367954 16 H 6.853352 6.854114 7.828257 5.876930 6.207368 6 7 8 9 10 6 C 0.000000 7 H 1.084965 0.000000 8 H 1.087605 1.754413 0.000000 9 C 1.542502 2.158007 2.154500 0.000000 10 H 2.154500 3.046221 2.488009 1.087605 0.000000 11 H 2.158007 2.492648 3.046221 1.084965 1.754413 12 C 2.524054 2.761215 2.734812 1.501284 2.119691 13 H 2.751223 3.022057 2.523250 2.187015 2.591690 14 C 3.667648 3.706339 4.016688 2.486890 3.068166 15 H 4.018009 4.011753 4.597231 2.743617 3.329815 16 H 4.534303 4.499840 4.723645 3.467728 3.984175 11 12 13 14 15 11 H 0.000000 12 C 2.133779 0.000000 13 H 3.063727 1.079061 0.000000 14 C 2.624911 1.315239 2.086611 0.000000 15 H 2.435396 2.093505 3.054218 1.075824 0.000000 16 H 3.692811 2.088210 2.434421 1.071247 1.823534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820309 2.838470 0.470207 2 1 0 0.072604 3.020023 1.222120 3 1 0 1.592793 3.575389 0.381962 4 6 0 0.820309 1.744660 -0.260159 5 1 0 1.581926 1.575093 -1.005518 6 6 0 -0.276541 0.719967 -0.232280 7 1 0 -0.899272 0.862922 0.644601 8 1 0 -0.905084 0.853447 -1.109777 9 6 0 0.276541 -0.719967 -0.232280 10 1 0 0.905084 -0.853447 -1.109777 11 1 0 0.899272 -0.862922 0.644601 12 6 0 -0.820309 -1.744660 -0.260159 13 1 0 -1.581926 -1.575093 -1.005518 14 6 0 -0.820309 -2.838470 0.470207 15 1 0 -0.072604 -3.020023 1.222120 16 1 0 -1.592793 -3.575389 0.381962 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2422320 1.3349916 1.3328156 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9101257577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.10D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_apphexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999388 0.000000 0.000000 -0.034971 Ang= -4.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.690096221 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003601390 -0.004850339 -0.005001799 2 1 0.000202125 0.000904845 0.002411259 3 1 -0.001718934 0.000596105 -0.000050646 4 6 0.000649044 0.007485759 0.007111059 5 1 -0.001715918 0.001106674 -0.002721544 6 6 0.003173102 -0.002151817 -0.002941921 7 1 0.000212076 0.000548271 0.000965670 8 1 0.000405363 -0.000180305 0.000199843 9 6 -0.003102149 0.002152569 -0.003016108 10 1 -0.000410008 0.000180256 0.000190178 11 1 -0.000235011 -0.000548514 0.000960207 12 6 -0.000818180 -0.007487550 0.007091699 13 1 0.001780246 -0.001105992 -0.002680189 14 6 0.003719466 0.004851589 -0.004913394 15 1 -0.000259486 -0.000905452 0.002405533 16 1 0.001719654 -0.000596097 -0.000009848 ------------------------------------------------------------------- Cartesian Forces: Max 0.007487550 RMS 0.002992837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006969002 RMS 0.002029888 Search for a local minimum. Step number 12 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 11 12 DE= -1.88D-03 DEPred=-1.88D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.18D-01 DXNew= 7.1352D-01 2.7540D+00 Trust test= 1.00D+00 RLast= 9.18D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 1 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00188 0.00237 0.00242 0.01298 Eigenvalues --- 0.02681 0.02690 0.02697 0.04017 0.04047 Eigenvalues --- 0.05132 0.05341 0.05728 0.09088 0.09145 Eigenvalues --- 0.12698 0.12718 0.13048 0.14443 0.15945 Eigenvalues --- 0.16000 0.16000 0.16371 0.19708 0.21971 Eigenvalues --- 0.22013 0.24533 0.28519 0.28842 0.36435 Eigenvalues --- 0.36942 0.37160 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37286 0.52570 Eigenvalues --- 0.53930 0.64390 RFO step: Lambda=-6.82565018D-03 EMin= 1.46985923D-05 Quartic linear search produced a step of 0.45572. Iteration 1 RMS(Cart)= 0.12077715 RMS(Int)= 0.04797051 Iteration 2 RMS(Cart)= 0.07745061 RMS(Int)= 0.00667893 Iteration 3 RMS(Cart)= 0.00508706 RMS(Int)= 0.00621093 Iteration 4 RMS(Cart)= 0.00002788 RMS(Int)= 0.00621092 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00621092 ClnCor: largest displacement from symmetrization is 1.61D-06 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 -0.00110 -0.00017 -0.01090 -0.01107 2.02194 R2 2.02436 0.00179 -0.00003 0.01064 0.01061 2.03497 R3 2.48544 0.00149 -0.00082 0.00689 0.00607 2.49151 R4 2.03913 -0.00157 0.00045 -0.01344 -0.01298 2.02615 R5 2.83701 0.00697 -0.00909 -0.03995 -0.04905 2.78797 R6 2.05029 -0.00045 -0.00016 -0.00485 -0.00501 2.04527 R7 2.05527 0.00025 0.00055 -0.00939 -0.00884 2.04644 R8 2.91491 0.00390 0.00022 0.01113 0.01135 2.92626 R9 2.05527 0.00025 0.00055 -0.00939 -0.00884 2.04644 R10 2.05029 -0.00045 -0.00016 -0.00485 -0.00501 2.04527 R11 2.83701 0.00697 -0.00909 -0.03995 -0.04905 2.78797 R12 2.03913 -0.00157 0.00045 -0.01344 -0.01298 2.02615 R13 2.48544 0.00149 -0.00082 0.00689 0.00607 2.49151 R14 2.03301 -0.00110 -0.00017 -0.01090 -0.01107 2.02194 R15 2.02436 0.00179 -0.00003 0.01064 0.01061 2.03497 A1 2.02936 0.00000 -0.00046 0.00567 0.00493 2.03429 A2 2.12758 -0.00057 0.00009 0.00641 0.00622 2.13380 A3 2.12510 0.00067 0.00009 -0.00984 -0.01003 2.11506 A4 2.11095 -0.00491 0.00250 -0.06839 -0.08269 2.02826 A5 2.16195 0.00448 -0.00028 0.05204 0.03366 2.19562 A6 2.00561 0.00067 -0.00276 0.04952 0.02662 2.03223 A7 1.92242 -0.00033 0.00108 -0.00019 0.00122 1.92364 A8 1.90020 -0.00031 -0.00228 -0.00197 -0.00398 1.89622 A9 1.95540 0.00145 -0.00305 -0.04474 -0.04768 1.90772 A10 1.87990 -0.00011 0.00200 -0.00093 0.00050 1.88040 A11 1.90583 -0.00036 0.00211 0.02454 0.02626 1.93209 A12 1.89841 -0.00039 0.00034 0.02510 0.02493 1.92334 A13 1.89841 -0.00039 0.00034 0.02510 0.02493 1.92334 A14 1.90583 -0.00036 0.00211 0.02454 0.02626 1.93209 A15 1.95540 0.00145 -0.00305 -0.04474 -0.04768 1.90772 A16 1.87990 -0.00011 0.00200 -0.00093 0.00050 1.88040 A17 1.90020 -0.00031 -0.00228 -0.00197 -0.00398 1.89622 A18 1.92242 -0.00033 0.00108 -0.00019 0.00122 1.92364 A19 2.00561 0.00067 -0.00276 0.04952 0.02662 2.03223 A20 2.16195 0.00448 -0.00028 0.05204 0.03366 2.19562 A21 2.11095 -0.00491 0.00250 -0.06839 -0.08269 2.02826 A22 2.12758 -0.00057 0.00009 0.00641 0.00622 2.13380 A23 2.12510 0.00067 0.00009 -0.00984 -0.01003 2.11506 A24 2.02936 0.00000 -0.00046 0.00567 0.00493 2.03429 D1 -3.13403 -0.00060 0.00146 0.07877 0.07287 -3.06116 D2 0.11665 -0.00340 0.00843 -0.30999 -0.29420 -0.17755 D3 -0.04574 0.00147 -0.00623 0.13104 0.11745 0.07171 D4 -3.07824 -0.00133 0.00074 -0.25772 -0.24962 2.95532 D5 -0.27438 0.00200 0.11711 0.23127 0.35212 0.07774 D6 1.78328 0.00148 0.11881 0.22885 0.35107 2.13435 D7 -2.39945 0.00171 0.11574 0.23060 0.35000 -2.04945 D8 2.97034 -0.00031 0.12345 -0.12950 -0.00952 2.96083 D9 -1.25518 -0.00083 0.12515 -0.13192 -0.01057 -1.26575 D10 0.84528 -0.00060 0.12208 -0.13016 -0.01164 0.83364 D11 -1.00002 0.00031 0.00589 -0.01086 -0.00526 -1.00529 D12 1.04712 -0.00024 0.00965 0.01605 0.02599 1.07311 D13 -3.10152 0.00005 0.01046 0.00308 0.01354 -3.08798 D14 -3.13457 0.00002 0.00508 0.00211 0.00719 -3.12738 D15 -1.08743 -0.00053 0.00884 0.02903 0.03845 -1.04898 D16 1.04712 -0.00024 0.00965 0.01605 0.02599 1.07311 D17 1.10147 0.00057 0.00132 -0.02480 -0.02407 1.07741 D18 -3.13457 0.00002 0.00508 0.00211 0.00719 -3.12738 D19 -1.00002 0.00031 0.00589 -0.01086 -0.00526 -1.00529 D20 0.84528 -0.00060 0.12208 -0.13016 -0.01164 0.83364 D21 -2.39945 0.00171 0.11574 0.23060 0.35000 -2.04945 D22 -1.25518 -0.00083 0.12515 -0.13192 -0.01057 -1.26575 D23 1.78328 0.00148 0.11881 0.22885 0.35107 2.13435 D24 2.97034 -0.00031 0.12345 -0.12950 -0.00952 2.96083 D25 -0.27438 0.00200 0.11711 0.23127 0.35212 0.07774 D26 0.11665 -0.00340 0.00843 -0.30999 -0.29420 -0.17755 D27 -3.07824 -0.00133 0.00074 -0.25772 -0.24962 2.95532 D28 -3.13403 -0.00060 0.00146 0.07877 0.07287 -3.06116 D29 -0.04574 0.00147 -0.00623 0.13104 0.11745 0.07171 Item Value Threshold Converged? Maximum Force 0.006969 0.000450 NO RMS Force 0.002030 0.000300 NO Maximum Displacement 0.483354 0.001800 NO RMS Displacement 0.194104 0.001200 NO Predicted change in Energy=-6.630734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.545665 0.837551 -0.804607 2 1 0 -6.041018 1.323476 -1.613329 3 1 0 -7.620503 0.903282 -0.798859 4 6 0 -5.896814 0.180990 0.136793 5 1 0 -6.501117 -0.333184 0.857929 6 6 0 -4.462421 -0.163539 0.116511 7 1 0 -3.986286 0.268441 -0.754171 8 1 0 -3.991913 0.261061 0.994616 9 6 0 -4.305912 -1.704118 0.118181 10 1 0 -4.797197 -2.128938 0.984725 11 1 0 -4.761176 -2.135877 -0.763702 12 6 0 -2.872408 -2.048657 0.172529 13 1 0 -2.285451 -1.534666 0.907980 14 6 0 -2.201321 -2.704982 -0.753319 15 1 0 -2.686564 -3.190702 -1.573951 16 1 0 -1.126924 -2.770717 -0.721992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069964 0.000000 3 H 1.076861 1.826115 0.000000 4 C 1.318451 2.094993 2.090036 0.000000 5 H 2.033871 3.010536 2.350918 1.072191 0.000000 6 C 2.488080 2.774082 3.456803 1.475329 2.175950 7 H 2.622374 2.464381 3.689519 2.109877 3.047161 8 H 3.176664 3.482663 4.098252 2.090675 2.582231 9 C 3.511141 3.895516 4.315786 2.466769 2.691767 10 H 3.880580 4.496236 4.510719 2.695165 2.478740 11 H 3.468047 3.785101 4.172945 2.732845 2.984424 12 C 4.772610 4.959906 5.674675 3.757611 4.071873 13 H 5.168151 5.350726 6.108982 4.071873 4.383823 14 C 5.605844 5.631285 6.510697 4.772610 5.168151 15 H 5.631285 5.624209 6.457958 4.959906 5.350726 16 H 6.510697 6.457958 7.461283 5.674675 6.108982 6 7 8 9 10 6 C 0.000000 7 H 1.082313 0.000000 8 H 1.082927 1.748812 0.000000 9 C 1.548509 2.180401 2.174548 0.000000 10 H 2.174548 3.070629 2.522037 1.082927 0.000000 11 H 2.180401 2.526123 3.070629 1.082313 1.748812 12 C 2.466769 2.732845 2.695165 1.475329 2.090675 13 H 2.691767 2.984424 2.478740 2.175950 2.582231 14 C 3.511141 3.468047 3.880580 2.488080 3.176664 15 H 3.895516 3.785101 4.496236 2.774082 3.482663 16 H 4.315786 4.172945 4.510719 3.456803 4.098252 11 12 13 14 15 11 H 0.000000 12 C 2.109877 0.000000 13 H 3.047161 1.072191 0.000000 14 C 2.622374 1.318451 2.033871 0.000000 15 H 2.464381 2.094993 3.010536 1.069964 0.000000 16 H 3.689519 2.090036 2.350918 1.076861 1.826115 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518047 2.754632 0.592826 2 1 0 -0.173556 2.806744 1.407561 3 1 0 1.297035 3.497912 0.574287 4 6 0 0.436925 1.827295 -0.340864 5 1 0 1.223710 1.818519 -1.069209 6 6 0 -0.436925 0.639192 -0.303546 7 1 0 -1.071382 0.668928 0.572799 8 1 0 -1.078380 0.653655 -1.175933 9 6 0 0.436925 -0.639192 -0.303546 10 1 0 1.078380 -0.653655 -1.175933 11 1 0 1.071382 -0.668928 0.572799 12 6 0 -0.436925 -1.827295 -0.340864 13 1 0 -1.223710 -1.818519 -1.069209 14 6 0 -0.518047 -2.754632 0.592826 15 1 0 0.173556 -2.806744 1.407561 16 1 0 -1.297035 -3.497912 0.574287 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6023129 1.4532582 1.4222571 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3988335196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.84D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_apphexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998038 0.000000 0.000000 -0.062617 Ang= -7.18 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.684960868 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001404982 0.002254721 0.004030959 2 1 0.001563336 0.000894414 -0.003379573 3 1 0.002768109 0.003052471 0.000968363 4 6 -0.029255185 -0.006920880 -0.018519048 5 1 0.001945954 0.001922200 0.010139637 6 6 0.003987018 0.003991464 0.004684243 7 1 0.002290686 -0.002286564 -0.000770994 8 1 0.006009696 -0.003246125 0.002702332 9 6 -0.004097425 -0.003992634 0.004586962 10 1 -0.006072355 0.003245461 0.002559269 11 1 -0.002271683 0.002286765 -0.000824749 12 6 0.029687879 0.006925461 -0.017815370 13 1 -0.002186861 -0.001924751 0.010089935 14 6 0.001308597 -0.002255741 0.004062705 15 1 -0.001482409 -0.000893557 -0.003416070 16 1 -0.002790375 -0.003052706 0.000901399 ------------------------------------------------------------------- Cartesian Forces: Max 0.029687879 RMS 0.007988793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023894209 RMS 0.005325753 Search for a local minimum. Step number 13 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 13 12 DE= 5.14D-03 DEPred=-6.63D-03 R=-7.74D-01 Trust test=-7.74D-01 RLast= 1.05D+00 DXMaxT set to 3.57D-01 ITU= -1 1 0 0 1 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00236 0.00237 0.01310 0.02147 Eigenvalues --- 0.02681 0.02682 0.02687 0.03689 0.04280 Eigenvalues --- 0.04532 0.05155 0.05318 0.08753 0.09241 Eigenvalues --- 0.10823 0.12408 0.12527 0.14422 0.15715 Eigenvalues --- 0.15831 0.16000 0.16000 0.18717 0.21903 Eigenvalues --- 0.22085 0.24344 0.28519 0.29005 0.34956 Eigenvalues --- 0.36436 0.37146 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37299 0.41469 Eigenvalues --- 0.53930 0.61250 RFO step: Lambda=-2.33710985D-03 EMin= 1.03321768D-03 Quartic linear search produced a step of -0.71513. Iteration 1 RMS(Cart)= 0.12317384 RMS(Int)= 0.00561259 Iteration 2 RMS(Cart)= 0.00929267 RMS(Int)= 0.00151599 Iteration 3 RMS(Cart)= 0.00002185 RMS(Int)= 0.00151582 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00151582 ClnCor: largest displacement from symmetrization is 9.16D-07 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02194 0.00370 0.00792 -0.00319 0.00473 2.02667 R2 2.03497 -0.00257 -0.00759 0.00770 0.00011 2.03509 R3 2.49151 0.00049 -0.00434 -0.00086 -0.00520 2.48631 R4 2.02615 0.00480 0.00928 -0.00377 0.00552 2.03166 R5 2.78797 0.02389 0.03508 0.03304 0.06811 2.85608 R6 2.04527 0.00072 0.00358 -0.00107 0.00251 2.04779 R7 2.04644 0.00353 0.00632 0.00321 0.00953 2.05596 R8 2.92626 0.00089 -0.00812 0.02063 0.01252 2.93877 R9 2.04644 0.00353 0.00632 0.00321 0.00953 2.05596 R10 2.04527 0.00072 0.00358 -0.00107 0.00251 2.04779 R11 2.78797 0.02389 0.03508 0.03304 0.06811 2.85608 R12 2.02615 0.00480 0.00928 -0.00377 0.00552 2.03166 R13 2.49151 0.00049 -0.00434 -0.00086 -0.00520 2.48631 R14 2.02194 0.00370 0.00792 -0.00319 0.00473 2.02667 R15 2.03497 -0.00257 -0.00759 0.00770 0.00011 2.03509 A1 2.03429 -0.00072 -0.00353 -0.00532 -0.00887 2.02542 A2 2.13380 -0.00044 -0.00445 -0.00034 -0.00481 2.12899 A3 2.11506 0.00118 0.00718 0.00617 0.01331 2.12838 A4 2.02826 0.00549 0.05913 -0.03481 0.02689 2.05515 A5 2.19562 -0.00121 -0.02407 0.02884 0.00728 2.20290 A6 2.03223 -0.00298 -0.01904 0.00938 -0.00718 2.02505 A7 1.92364 -0.00122 -0.00088 0.00919 0.00825 1.93189 A8 1.89622 0.00201 0.00284 0.00465 0.00754 1.90376 A9 1.90772 0.00799 0.03410 0.00305 0.03707 1.94479 A10 1.88040 0.00164 -0.00036 -0.01086 -0.01133 1.86907 A11 1.93209 -0.00469 -0.01878 -0.00134 -0.02033 1.91176 A12 1.92334 -0.00579 -0.01783 -0.00472 -0.02262 1.90073 A13 1.92334 -0.00579 -0.01783 -0.00472 -0.02262 1.90073 A14 1.93209 -0.00469 -0.01878 -0.00134 -0.02033 1.91176 A15 1.90772 0.00799 0.03410 0.00305 0.03707 1.94479 A16 1.88040 0.00164 -0.00036 -0.01086 -0.01133 1.86907 A17 1.89622 0.00201 0.00284 0.00465 0.00754 1.90376 A18 1.92364 -0.00122 -0.00088 0.00919 0.00825 1.93189 A19 2.03223 -0.00298 -0.01904 0.00938 -0.00718 2.02505 A20 2.19562 -0.00121 -0.02407 0.02884 0.00728 2.20290 A21 2.02826 0.00549 0.05913 -0.03481 0.02689 2.05515 A22 2.13380 -0.00044 -0.00445 -0.00034 -0.00481 2.12899 A23 2.11506 0.00118 0.00718 0.00617 0.01331 2.12838 A24 2.03429 -0.00072 -0.00353 -0.00532 -0.00887 2.02542 D1 -3.06116 -0.00203 -0.05211 -0.06511 -0.11427 3.10776 D2 -0.17755 0.00371 0.21039 -0.04879 0.15865 -0.01889 D3 0.07171 -0.00005 -0.08399 0.00719 -0.07385 -0.00214 D4 2.95532 0.00568 0.17851 0.02351 0.19907 -3.12880 D5 0.07774 -0.00405 -0.25181 0.10690 -0.14684 -0.06910 D6 2.13435 -0.00157 -0.25106 0.10180 -0.15128 1.98307 D7 -2.04945 -0.00264 -0.25029 0.10068 -0.15166 -2.20111 D8 2.96083 0.00280 0.00681 0.11749 0.12637 3.08720 D9 -1.26575 0.00528 0.00756 0.11239 0.12193 -1.14382 D10 0.83364 0.00421 0.00832 0.11127 0.12155 0.95519 D11 -1.00529 0.00171 0.00376 0.02777 0.03150 -0.97379 D12 1.07311 -0.00291 -0.01859 0.01044 -0.00809 1.06502 D13 -3.08798 -0.00218 -0.00968 0.02306 0.01340 -3.07458 D14 -3.12738 0.00098 -0.00514 0.01516 0.01001 -3.11738 D15 -1.04898 -0.00363 -0.02749 -0.00217 -0.02959 -1.07857 D16 1.07311 -0.00291 -0.01859 0.01044 -0.00809 1.06502 D17 1.07741 0.00559 0.01721 0.03249 0.04960 1.12700 D18 -3.12738 0.00098 -0.00514 0.01516 0.01001 -3.11738 D19 -1.00529 0.00171 0.00376 0.02777 0.03150 -0.97379 D20 0.83364 0.00421 0.00832 0.11127 0.12155 0.95519 D21 -2.04945 -0.00264 -0.25029 0.10068 -0.15166 -2.20111 D22 -1.26575 0.00528 0.00756 0.11239 0.12193 -1.14382 D23 2.13435 -0.00157 -0.25106 0.10180 -0.15128 1.98307 D24 2.96083 0.00280 0.00681 0.11749 0.12637 3.08720 D25 0.07774 -0.00405 -0.25181 0.10690 -0.14684 -0.06910 D26 -0.17755 0.00371 0.21039 -0.04879 0.15865 -0.01889 D27 2.95532 0.00568 0.17851 0.02351 0.19907 -3.12880 D28 -3.06116 -0.00203 -0.05211 -0.06511 -0.11427 3.10776 D29 0.07171 -0.00005 -0.08399 0.00719 -0.07385 -0.00214 Item Value Threshold Converged? Maximum Force 0.023894 0.000450 NO RMS Force 0.005326 0.000300 NO Maximum Displacement 0.350106 0.001800 NO RMS Displacement 0.118559 0.001200 NO Predicted change in Energy=-2.237316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.645412 0.906468 -0.764764 2 1 0 -6.150215 1.409160 -1.572394 3 1 0 -7.702754 1.088518 -0.671786 4 6 0 -5.993654 0.140388 0.083411 5 1 0 -6.552273 -0.305386 0.886588 6 6 0 -4.514236 -0.167338 0.053858 7 1 0 -4.047834 0.278207 -0.816912 8 1 0 -4.041974 0.272501 0.929750 9 6 0 -4.252620 -1.700304 0.056780 10 1 0 -4.745605 -2.140361 0.921067 11 1 0 -4.698152 -2.145627 -0.824962 12 6 0 -2.774324 -2.008041 0.121478 13 1 0 -2.234992 -1.562472 0.937843 14 6 0 -2.102551 -2.773910 -0.711128 15 1 0 -2.578373 -3.276396 -1.530449 16 1 0 -1.047722 -2.955985 -0.593044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072467 0.000000 3 H 1.076921 1.823262 0.000000 4 C 1.315700 2.091885 2.095303 0.000000 5 H 2.050421 3.024551 2.386441 1.075110 0.000000 6 C 2.522917 2.794006 3.502910 1.511373 2.205922 7 H 2.672984 2.503959 3.746479 2.148440 3.084592 8 H 3.170360 3.463726 4.078249 2.131384 2.576318 9 C 3.632581 3.990468 4.495748 2.533783 2.814743 10 H 3.966669 4.559537 4.659138 2.731504 2.575339 11 H 3.620875 3.911989 4.417102 2.780169 3.123085 12 C 4.925963 5.093438 5.874297 3.870567 4.213944 13 H 5.333511 5.519135 6.286101 4.213944 4.496866 14 C 5.846849 5.884168 6.803100 4.925963 5.333511 15 H 5.884168 5.891880 6.785945 5.093438 5.519135 16 H 6.803100 6.785945 7.788045 5.874297 6.286101 6 7 8 9 10 6 C 0.000000 7 H 1.083643 0.000000 8 H 1.087969 1.746682 0.000000 9 C 1.555132 2.172506 2.167580 0.000000 10 H 2.167580 3.058910 2.513379 1.087969 0.000000 11 H 2.172506 2.509572 3.058910 1.083643 1.746682 12 C 2.533783 2.780169 2.731504 1.511373 2.131384 13 H 2.814743 3.123085 2.575339 2.205922 2.576318 14 C 3.632581 3.620875 3.966669 2.522917 3.170360 15 H 3.990468 3.911989 4.559537 2.794006 3.463726 16 H 4.495748 4.417102 4.659138 3.502910 4.078249 11 12 13 14 15 11 H 0.000000 12 C 2.148440 0.000000 13 H 3.084592 1.075110 0.000000 14 C 2.672984 1.315700 2.050421 0.000000 15 H 2.503959 2.091885 3.024551 1.072467 0.000000 16 H 3.746479 2.095303 2.386441 1.076921 1.823262 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515787 2.877564 0.535887 2 1 0 -0.180200 2.940424 1.349420 3 1 0 1.195935 3.705827 0.430348 4 6 0 0.515787 1.865284 -0.304564 5 1 0 1.222589 1.886989 -1.114392 6 6 0 -0.402127 0.665509 -0.257435 7 1 0 -1.038391 0.704437 0.618884 8 1 0 -1.054977 0.682856 -1.127586 9 6 0 0.402127 -0.665509 -0.257435 10 1 0 1.054977 -0.682856 -1.127586 11 1 0 1.038391 -0.704437 0.618884 12 6 0 -0.515787 -1.865284 -0.304564 13 1 0 -1.222589 -1.886989 -1.114392 14 6 0 -0.515787 -2.877564 0.535887 15 1 0 0.180200 -2.940424 1.349420 16 1 0 -1.195935 -3.705827 0.430348 --------------------------------------------------------------------- Rotational constants (GHZ): 14.0103350 1.3508612 1.3326691 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2180425650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Lowest energy guess from the checkpoint file: "H:\Y3C Physical\lkb_apphexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998029 0.000000 0.000000 -0.062752 Ang= -7.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000235 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RHF) = -231.691685112 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000437324 0.002675419 -0.000869293 2 1 0.000638581 -0.000423969 -0.002363009 3 1 0.002596112 -0.001212777 0.000116872 4 6 -0.002770259 0.001258527 0.001131699 5 1 0.001760419 -0.003036186 0.002247418 6 6 -0.002005954 -0.000668638 0.000212063 7 1 -0.000884711 -0.000469115 -0.000854252 8 1 -0.000263583 -0.001367970 0.000372233 9 6 0.002000333 0.000668579 0.000259942 10 1 0.000254640 0.001367875 0.000378749 11 1 0.000904801 0.000469328 -0.000832823 12 6 0.002742527 -0.001258820 0.001197031 13 1 -0.001813448 0.003035624 0.002205624 14 6 -0.000416491 -0.002675198 -0.000880135 15 1 -0.000582129 0.000424566 -0.002377439 16 1 -0.002598163 0.001212755 0.000055321 ------------------------------------------------------------------- Cartesian Forces: Max 0.003036186 RMS 0.001564390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005978546 RMS 0.001716574 Search for a local minimum. Step number 14 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 12 14 DE= -1.59D-03 DEPred=-2.24D-03 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 6.21D-01 DXNew= 6.0000D-01 1.8616D+00 Trust test= 7.10D-01 RLast= 6.21D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 1 0 0 1 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.00237 0.00238 0.01233 0.01666 Eigenvalues --- 0.02681 0.02684 0.02799 0.04046 0.04165 Eigenvalues --- 0.05022 0.05245 0.05340 0.09013 0.09463 Eigenvalues --- 0.12650 0.12743 0.14281 0.14502 0.15999 Eigenvalues --- 0.16000 0.16000 0.16441 0.20523 0.21931 Eigenvalues --- 0.22000 0.24557 0.28519 0.29050 0.36114 Eigenvalues --- 0.36764 0.37146 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37336 0.41109 Eigenvalues --- 0.53930 0.60991 RFO step: Lambda=-1.85806432D-03 EMin= 8.23173123D-04 Quartic linear search produced a step of -0.20323. Iteration 1 RMS(Cart)= 0.14980751 RMS(Int)= 0.00855966 Iteration 2 RMS(Cart)= 0.01259681 RMS(Int)= 0.00040779 Iteration 3 RMS(Cart)= 0.00006354 RMS(Int)= 0.00040473 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00040473 ClnCor: largest displacement from symmetrization is 3.14D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02667 0.00188 0.00129 0.00387 0.00516 2.03183 R2 2.03509 -0.00274 -0.00218 -0.00766 -0.00984 2.02525 R3 2.48631 0.00079 -0.00018 0.00248 0.00231 2.48862 R4 2.03166 0.00202 0.00152 0.00517 0.00669 2.03835 R5 2.85608 -0.00275 -0.00387 -0.01522 -0.01909 2.83699 R6 2.04779 0.00011 0.00051 -0.00139 -0.00088 2.04691 R7 2.05596 -0.00037 -0.00014 -0.00214 -0.00228 2.05369 R8 2.93877 -0.00312 -0.00485 -0.01087 -0.01572 2.92306 R9 2.05596 -0.00037 -0.00014 -0.00214 -0.00228 2.05369 R10 2.04779 0.00011 0.00051 -0.00139 -0.00088 2.04691 R11 2.85608 -0.00275 -0.00387 -0.01522 -0.01909 2.83699 R12 2.03166 0.00202 0.00152 0.00517 0.00669 2.03835 R13 2.48631 0.00079 -0.00018 0.00248 0.00231 2.48862 R14 2.02667 0.00188 0.00129 0.00387 0.00516 2.03183 R15 2.03509 -0.00274 -0.00218 -0.00766 -0.00984 2.02525 A1 2.02542 0.00053 0.00080 0.00699 0.00775 2.03317 A2 2.12899 0.00045 -0.00029 -0.00163 -0.00196 2.12703 A3 2.12838 -0.00094 -0.00067 -0.00472 -0.00543 2.12294 A4 2.05515 0.00598 0.01134 0.03161 0.04250 2.09765 A5 2.20290 -0.00472 -0.00832 -0.01895 -0.02767 2.17523 A6 2.02505 -0.00125 -0.00395 -0.01163 -0.01594 2.00912 A7 1.93189 -0.00080 -0.00193 -0.00598 -0.00800 1.92390 A8 1.90376 0.00023 -0.00072 0.01100 0.01028 1.91404 A9 1.94479 0.00108 0.00216 -0.00536 -0.00325 1.94154 A10 1.86907 0.00090 0.00220 0.01396 0.01616 1.88524 A11 1.91176 -0.00060 -0.00121 -0.00813 -0.00942 1.90235 A12 1.90073 -0.00082 -0.00047 -0.00460 -0.00506 1.89567 A13 1.90073 -0.00082 -0.00047 -0.00460 -0.00506 1.89567 A14 1.91176 -0.00060 -0.00121 -0.00813 -0.00942 1.90235 A15 1.94479 0.00108 0.00216 -0.00536 -0.00325 1.94154 A16 1.86907 0.00090 0.00220 0.01396 0.01616 1.88524 A17 1.90376 0.00023 -0.00072 0.01100 0.01028 1.91404 A18 1.93189 -0.00080 -0.00193 -0.00598 -0.00800 1.92390 A19 2.02505 -0.00125 -0.00395 -0.01163 -0.01594 2.00912 A20 2.20290 -0.00472 -0.00832 -0.01895 -0.02767 2.17523 A21 2.05515 0.00598 0.01134 0.03161 0.04250 2.09765 A22 2.12899 0.00045 -0.00029 -0.00163 -0.00196 2.12703 A23 2.12838 -0.00094 -0.00067 -0.00472 -0.00543 2.12294 A24 2.02542 0.00053 0.00080 0.00699 0.00775 2.03317 D1 3.10776 0.00167 0.00841 0.05795 0.06722 -3.10821 D2 -0.01889 0.00112 0.02755 -0.02962 -0.00292 -0.02181 D3 -0.00214 -0.00007 -0.00886 0.03260 0.02459 0.02245 D4 -3.12880 -0.00063 0.01027 -0.05497 -0.04555 3.10884 D5 -0.06910 0.00020 -0.04172 0.20825 0.16595 0.09684 D6 1.98307 0.00097 -0.04060 0.22843 0.18723 2.17030 D7 -2.20111 0.00079 -0.04031 0.22654 0.18561 -2.01550 D8 3.08720 -0.00040 -0.02375 0.12167 0.09854 -3.09744 D9 -1.14382 0.00037 -0.02263 0.14186 0.11983 -1.02399 D10 0.95519 0.00019 -0.02234 0.13997 0.11821 1.07340 D11 -0.97379 -0.00035 -0.00533 -0.01070 -0.01601 -0.98980 D12 1.06502 -0.00007 -0.00364 -0.00115 -0.00479 1.06023 D13 -3.07458 -0.00077 -0.00547 -0.01800 -0.02344 -3.09802 D14 -3.11738 0.00036 -0.00349 0.00615 0.00264 -3.11473 D15 -1.07857 0.00064 -0.00180 0.01571 0.01387 -1.06470 D16 1.06502 -0.00007 -0.00364 -0.00115 -0.00479 1.06023 D17 1.12700 0.00008 -0.00519 -0.00340 -0.00859 1.11842 D18 -3.11738 0.00036 -0.00349 0.00615 0.00264 -3.11473 D19 -0.97379 -0.00035 -0.00533 -0.01070 -0.01601 -0.98980 D20 0.95519 0.00019 -0.02234 0.13997 0.11821 1.07340 D21 -2.20111 0.00079 -0.04031 0.22654 0.18561 -2.01550 D22 -1.14382 0.00037 -0.02263 0.14186 0.11983 -1.02399 D23 1.98307 0.00097 -0.04060 0.22843 0.18723 2.17030 D24 3.08720 -0.00040 -0.02375 0.12167 0.09854 -3.09744 D25 -0.06910 0.00020 -0.04172 0.20825 0.16595 0.09684 D26 -0.01889 0.00112 0.02755 -0.02962 -0.00292 -0.02181 D27 -3.12880 -0.00063 0.01027 -0.05497 -0.04555 3.10884 D28 3.10776 0.00167 0.00841 0.05795 0.06722 -3.10821 D29 -0.00214 -0.00007 -0.00886 0.03260 0.02459 0.02245 Item Value Threshold Converged? Maximum Force 0.005979 0.000450 NO RMS Force 0.001717 0.000300 NO Maximum Displacement 0.523626 0.001800 NO RMS Displacement 0.149800 0.001200 NO Predicted change in Energy=-1.452897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.580064 0.803711 -0.840521 2 1 0 -6.069394 1.132108 -1.727888 3 1 0 -7.632247 1.001874 -0.793450 4 6 0 -5.950432 0.179788 0.133423 5 1 0 -6.495323 -0.165159 0.998054 6 6 0 -4.489987 -0.167689 0.120289 7 1 0 -4.012785 0.252792 -0.756493 8 1 0 -4.006609 0.250549 0.999196 9 6 0 -4.278444 -1.699969 0.122615 10 1 0 -4.782614 -2.118428 0.989656 11 1 0 -4.734630 -2.120228 -0.765389 12 6 0 -2.818725 -2.047454 0.170437 13 1 0 -2.294579 -1.702726 1.047885 14 6 0 -2.166077 -2.671133 -0.788394 15 1 0 -2.655469 -2.999305 -1.687754 16 1 0 -1.115312 -2.869311 -0.716331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075197 0.000000 3 H 1.071715 1.825553 0.000000 4 C 1.316922 2.094169 2.088880 0.000000 5 H 2.079963 3.048783 2.421580 1.078648 0.000000 6 C 2.497037 2.756766 3.475140 1.501270 2.189030 7 H 2.627069 2.438533 3.696349 2.133485 3.068569 8 H 3.211419 3.531177 4.113796 2.129089 2.523195 9 C 3.534614 3.827861 4.403082 2.515780 2.834888 10 H 3.888350 4.427960 4.586520 2.716382 2.597826 11 H 3.458422 3.644954 4.259635 2.752473 3.167343 12 C 4.826888 4.927484 5.779055 3.843119 4.212524 13 H 5.311655 5.476351 6.260677 4.212524 4.473572 14 C 5.617877 5.530206 6.585592 4.826888 5.311655 15 H 5.530206 5.359577 6.448064 4.927484 5.476351 16 H 6.585592 6.448064 7.580400 5.779055 6.260677 6 7 8 9 10 6 C 0.000000 7 H 1.083178 0.000000 8 H 1.086764 1.755702 0.000000 9 C 1.546815 2.157935 2.155646 0.000000 10 H 2.155646 3.043741 2.492855 1.086764 0.000000 11 H 2.157935 2.480396 3.043741 1.083178 1.755702 12 C 2.515780 2.752473 2.716382 1.501270 2.129089 13 H 2.834888 3.167343 2.597826 2.189030 2.523195 14 C 3.534614 3.458422 3.888350 2.497037 3.211419 15 H 3.827861 3.644954 4.427960 2.756766 3.531177 16 H 4.403082 4.259635 4.586520 3.475140 4.113796 11 12 13 14 15 11 H 0.000000 12 C 2.133485 0.000000 13 H 3.068569 1.078648 0.000000 14 C 2.627069 1.316922 2.079963 0.000000 15 H 2.438533 2.094169 3.048783 1.075197 0.000000 16 H 3.696349 2.088880 2.421580 1.071715 1.825553 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494670 2.765038 0.620906 2 1 0 -0.097163 2.678027 1.514332 3 1 0 1.148737 3.611927 0.561334 4 6 0 0.430097 1.872808 -0.345550 5 1 0 1.058703 1.970370 -1.216652 6 6 0 -0.430097 0.642787 -0.315071 7 1 0 -1.058214 0.646742 0.567385 8 1 0 -1.077107 0.627234 -1.188107 9 6 0 0.430097 -0.642787 -0.315071 10 1 0 1.077107 -0.627234 -1.188107 11 1 0 1.058214 -0.646742 0.567385 12 6 0 -0.430097 -1.872808 -0.345550 13 1 0 -1.058703 -1.970370 -1.216652 14 6 0 -0.494670 -2.765038 0.620906 15 1 0 0.097163 -2.678027 1.514332 16 1 0 -1.148737 -3.611927 0.561334 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3506909 1.4353938 1.3898115 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8766843068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.38D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_apphexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000000 0.000000 -0.007502 Ang= -0.86 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.692343272 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000461296 -0.001296864 0.001311007 2 1 -0.000044840 0.000538702 0.000886411 3 1 -0.001205410 0.000664248 -0.000310643 4 6 -0.003912869 -0.001590896 -0.001360847 5 1 -0.000345817 0.002412942 -0.000655968 6 6 0.002679891 0.001678012 0.000151539 7 1 0.000780483 0.000485105 0.000200189 8 1 0.000563656 0.000565428 -0.000233443 9 6 -0.002682735 -0.001678042 0.000087254 10 1 -0.000557935 -0.000565367 -0.000246942 11 1 -0.000785028 -0.000485153 0.000181424 12 6 0.003944162 0.001591228 -0.001266879 13 1 0.000361348 -0.002412778 -0.000648155 14 6 -0.000492390 0.001296535 0.001299977 15 1 0.000023720 -0.000538926 0.000887091 16 1 0.001212467 -0.000664174 -0.000282017 ------------------------------------------------------------------- Cartesian Forces: Max 0.003944162 RMS 0.001359298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005077768 RMS 0.001188094 Search for a local minimum. Step number 15 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 14 15 DE= -6.58D-04 DEPred=-1.45D-03 R= 4.53D-01 Trust test= 4.53D-01 RLast= 5.42D-01 DXMaxT set to 6.00D-01 ITU= 0 1 -1 1 0 0 1 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00129 0.00237 0.00240 0.01274 0.02059 Eigenvalues --- 0.02681 0.02682 0.02810 0.04115 0.04188 Eigenvalues --- 0.05090 0.05382 0.05425 0.08932 0.09374 Eigenvalues --- 0.12601 0.12684 0.13823 0.14425 0.15986 Eigenvalues --- 0.16000 0.16000 0.16664 0.19297 0.21966 Eigenvalues --- 0.22004 0.25374 0.28519 0.29113 0.36326 Eigenvalues --- 0.37026 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37809 0.43342 Eigenvalues --- 0.53930 0.61017 RFO step: Lambda=-2.64807292D-04 EMin= 1.29466795D-03 Quartic linear search produced a step of -0.29217. Iteration 1 RMS(Cart)= 0.03456703 RMS(Int)= 0.00076553 Iteration 2 RMS(Cart)= 0.00078006 RMS(Int)= 0.00003920 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00003920 ClnCor: largest displacement from symmetrization is 2.80D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03183 -0.00059 -0.00151 -0.00023 -0.00173 2.03009 R2 2.02525 0.00129 0.00287 0.00085 0.00373 2.02897 R3 2.48862 -0.00106 -0.00067 -0.00131 -0.00198 2.48664 R4 2.03835 -0.00112 -0.00195 -0.00091 -0.00287 2.03548 R5 2.83699 0.00508 0.00558 0.00442 0.00999 2.84698 R6 2.04691 0.00037 0.00026 0.00040 0.00066 2.04757 R7 2.05369 0.00028 0.00067 0.00024 0.00090 2.05459 R8 2.92306 0.00356 0.00459 0.00702 0.01161 2.93467 R9 2.05369 0.00028 0.00067 0.00024 0.00090 2.05459 R10 2.04691 0.00037 0.00026 0.00040 0.00066 2.04757 R11 2.83699 0.00508 0.00558 0.00442 0.00999 2.84698 R12 2.03835 -0.00112 -0.00195 -0.00091 -0.00287 2.03548 R13 2.48862 -0.00106 -0.00067 -0.00131 -0.00198 2.48664 R14 2.03183 -0.00059 -0.00151 -0.00023 -0.00173 2.03009 R15 2.02525 0.00129 0.00287 0.00085 0.00373 2.02897 A1 2.03317 -0.00029 -0.00226 -0.00041 -0.00263 2.03053 A2 2.12703 -0.00046 0.00057 -0.00140 -0.00079 2.12624 A3 2.12294 0.00076 0.00159 0.00183 0.00347 2.12641 A4 2.09765 -0.00195 -0.01242 0.00150 -0.01096 2.08669 A5 2.17523 0.00095 0.00808 -0.00214 0.00590 2.18113 A6 2.00912 0.00104 0.00466 0.00158 0.00619 2.01530 A7 1.92390 0.00014 0.00234 0.00101 0.00337 1.92727 A8 1.91404 -0.00012 -0.00300 -0.00106 -0.00406 1.90998 A9 1.94154 0.00037 0.00095 -0.00024 0.00072 1.94226 A10 1.88524 -0.00045 -0.00472 -0.00178 -0.00651 1.87873 A11 1.90235 -0.00013 0.00275 0.00016 0.00293 1.90528 A12 1.89567 0.00016 0.00148 0.00187 0.00334 1.89901 A13 1.89567 0.00016 0.00148 0.00187 0.00334 1.89901 A14 1.90235 -0.00013 0.00275 0.00016 0.00293 1.90528 A15 1.94154 0.00037 0.00095 -0.00024 0.00072 1.94226 A16 1.88524 -0.00045 -0.00472 -0.00178 -0.00651 1.87873 A17 1.91404 -0.00012 -0.00300 -0.00106 -0.00406 1.90998 A18 1.92390 0.00014 0.00234 0.00101 0.00337 1.92727 A19 2.00912 0.00104 0.00466 0.00158 0.00619 2.01530 A20 2.17523 0.00095 0.00808 -0.00214 0.00590 2.18113 A21 2.09765 -0.00195 -0.01242 0.00150 -0.01096 2.08669 A22 2.12703 -0.00046 0.00057 -0.00140 -0.00079 2.12624 A23 2.12294 0.00076 0.00159 0.00183 0.00347 2.12641 A24 2.03317 -0.00029 -0.00226 -0.00041 -0.00263 2.03053 D1 -3.10821 -0.00125 -0.01964 -0.01743 -0.03715 3.13783 D2 -0.02181 -0.00022 0.00085 0.00428 0.00521 -0.01660 D3 0.02245 -0.00032 -0.00718 -0.01556 -0.02282 -0.00037 D4 3.10884 0.00071 0.01331 0.00616 0.01954 3.12838 D5 0.09684 -0.00015 -0.04848 0.07683 0.02839 0.12524 D6 2.17030 -0.00068 -0.05470 0.07461 0.01995 2.19025 D7 -2.01550 -0.00033 -0.05423 0.07609 0.02192 -1.99358 D8 -3.09744 0.00075 -0.02879 0.09757 0.06872 -3.02872 D9 -1.02399 0.00022 -0.03501 0.09534 0.06028 -0.96371 D10 1.07340 0.00057 -0.03454 0.09683 0.06225 1.13564 D11 -0.98980 0.00030 0.00468 0.01328 0.01795 -0.97185 D12 1.06023 -0.00021 0.00140 0.01229 0.01368 1.07392 D13 -3.09802 0.00012 0.00685 0.01351 0.02035 -3.07767 D14 -3.11473 -0.00003 -0.00077 0.01205 0.01128 -3.10345 D15 -1.06470 -0.00054 -0.00405 0.01106 0.00702 -1.05768 D16 1.06023 -0.00021 0.00140 0.01229 0.01368 1.07392 D17 1.11842 0.00049 0.00251 0.01304 0.01555 1.13396 D18 -3.11473 -0.00003 -0.00077 0.01205 0.01128 -3.10345 D19 -0.98980 0.00030 0.00468 0.01328 0.01795 -0.97185 D20 1.07340 0.00057 -0.03454 0.09683 0.06225 1.13564 D21 -2.01550 -0.00033 -0.05423 0.07609 0.02192 -1.99358 D22 -1.02399 0.00022 -0.03501 0.09534 0.06028 -0.96371 D23 2.17030 -0.00068 -0.05470 0.07461 0.01995 2.19025 D24 -3.09744 0.00075 -0.02879 0.09757 0.06872 -3.02872 D25 0.09684 -0.00015 -0.04848 0.07683 0.02839 0.12524 D26 -0.02181 -0.00022 0.00085 0.00428 0.00521 -0.01660 D27 3.10884 0.00071 0.01331 0.00616 0.01954 3.12838 D28 -3.10821 -0.00125 -0.01964 -0.01743 -0.03715 3.13783 D29 0.02245 -0.00032 -0.00718 -0.01556 -0.02282 -0.00037 Item Value Threshold Converged? Maximum Force 0.005078 0.000450 NO RMS Force 0.001188 0.000300 NO Maximum Displacement 0.132868 0.001800 NO RMS Displacement 0.034464 0.001200 NO Predicted change in Energy=-2.773130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.599444 0.794364 -0.838072 2 1 0 -6.107244 1.098045 -1.743385 3 1 0 -7.648385 1.013105 -0.769660 4 6 0 -5.951397 0.190743 0.135169 5 1 0 -6.480572 -0.094856 1.028823 6 6 0 -4.487523 -0.164272 0.107693 7 1 0 -4.012654 0.257170 -0.770324 8 1 0 -3.996753 0.256625 0.981812 9 6 0 -4.280608 -1.703383 0.109963 10 1 0 -4.792053 -2.124499 0.972041 11 1 0 -4.734432 -2.124602 -0.779220 12 6 0 -2.817801 -2.058410 0.172202 13 1 0 -2.310059 -1.773037 1.078277 14 6 0 -2.146760 -2.661786 -0.785482 15 1 0 -2.617261 -2.965238 -1.702337 16 1 0 -1.099745 -2.880548 -0.692165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074279 0.000000 3 H 1.073687 1.824958 0.000000 4 C 1.315872 2.091996 2.091593 0.000000 5 H 2.071265 3.040974 2.413691 1.077131 0.000000 6 C 2.504729 2.764676 3.485257 1.506559 2.196713 7 H 2.642849 2.457891 3.713486 2.140808 3.074325 8 H 3.221047 3.548078 4.119992 2.131145 2.509005 9 C 3.537585 3.823545 4.415310 2.525844 2.876022 10 H 3.881099 4.414527 4.586579 2.721173 2.640790 11 H 3.464404 3.633137 4.282105 2.770909 3.230773 12 C 4.843531 4.945009 5.801366 3.857394 4.243257 13 H 5.353762 5.533850 6.298824 4.243257 4.495767 14 C 5.636855 5.544307 6.616113 4.843531 5.353762 15 H 5.544307 5.356485 6.481459 4.945009 5.533850 16 H 6.616113 6.481459 7.619135 5.801366 6.298824 6 7 8 9 10 6 C 0.000000 7 H 1.083526 0.000000 8 H 1.087241 1.752209 0.000000 9 C 1.552958 2.165750 2.163868 0.000000 10 H 2.163868 3.052154 2.510447 1.087241 0.000000 11 H 2.165750 2.488751 3.052154 1.083526 1.752209 12 C 2.525844 2.770909 2.721173 1.506559 2.131145 13 H 2.876022 3.230773 2.640790 2.196713 2.509005 14 C 3.537585 3.464404 3.881099 2.504729 3.221047 15 H 3.823545 3.633137 4.414527 2.764676 3.548078 16 H 4.415310 4.282105 4.586579 3.485257 4.119992 11 12 13 14 15 11 H 0.000000 12 C 2.140808 0.000000 13 H 3.074325 1.077131 0.000000 14 C 2.642849 1.315872 2.071265 0.000000 15 H 2.457891 2.091996 3.040974 1.074279 0.000000 16 H 3.713486 2.091593 2.413691 1.073687 1.824958 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042953 2.818100 0.616445 2 1 0 -0.574896 2.615813 1.527593 3 1 0 0.412118 3.787211 0.535575 4 6 0 0.042953 1.928218 -0.349086 5 1 0 0.582751 2.171032 -1.249014 6 6 0 -0.552868 0.545212 -0.304226 7 1 0 -1.168713 0.427296 0.579437 8 1 0 -1.190549 0.397718 -1.172386 9 6 0 0.552868 -0.545212 -0.304226 10 1 0 1.190549 -0.397718 -1.172386 11 1 0 1.168713 -0.427296 0.579437 12 6 0 -0.042953 -1.928218 -0.349086 13 1 0 -0.582751 -2.171032 -1.249014 14 6 0 0.042953 -2.818100 0.616445 15 1 0 0.574896 -2.615813 1.527593 16 1 0 -0.412118 -3.787211 0.535575 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4188979 1.4252698 1.3801953 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4094983561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_apphexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995134 0.000000 0.000000 -0.098527 Ang= -11.31 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.692577639 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000231689 0.000086152 -0.000194414 2 1 0.000100096 0.000033871 -0.000251292 3 1 0.000232505 -0.000040960 -0.000051990 4 6 -0.001346075 0.000669666 0.000685196 5 1 -0.000026177 -0.000333032 -0.000110675 6 6 0.000404079 -0.000124872 0.000347510 7 1 0.000030374 -0.000334462 -0.000181192 8 1 0.000194325 -0.000322678 -0.000250841 9 6 -0.000412240 0.000124786 0.000337820 10 1 -0.000188297 0.000322742 -0.000255316 11 1 -0.000026051 0.000334508 -0.000181780 12 6 0.001329378 -0.000669843 0.000716888 13 1 0.000028805 0.000333060 -0.000109936 14 6 0.000236253 -0.000086103 -0.000188863 15 1 -0.000094083 -0.000033807 -0.000253613 16 1 -0.000231201 0.000040974 -0.000057502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346075 RMS 0.000394515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001334679 RMS 0.000319605 Search for a local minimum. Step number 16 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 15 16 DE= -2.34D-04 DEPred=-2.77D-04 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 1.0091D+00 5.6469D-01 Trust test= 8.45D-01 RLast= 1.88D-01 DXMaxT set to 6.00D-01 ITU= 1 0 1 -1 1 0 0 1 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.00237 0.00240 0.01259 0.02241 Eigenvalues --- 0.02681 0.02681 0.02796 0.04092 0.04179 Eigenvalues --- 0.05087 0.05365 0.05397 0.08960 0.09438 Eigenvalues --- 0.12617 0.12697 0.14134 0.14402 0.15999 Eigenvalues --- 0.16000 0.16000 0.16516 0.19701 0.21951 Eigenvalues --- 0.22000 0.24922 0.28519 0.29413 0.35585 Eigenvalues --- 0.37086 0.37131 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37659 0.39493 Eigenvalues --- 0.53930 0.61299 RFO step: Lambda=-5.62648437D-05 EMin= 1.48430544D-03 Quartic linear search produced a step of -0.11983. Iteration 1 RMS(Cart)= 0.03035447 RMS(Int)= 0.00048823 Iteration 2 RMS(Cart)= 0.00069780 RMS(Int)= 0.00001020 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001020 ClnCor: largest displacement from symmetrization is 1.80D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03009 0.00027 0.00021 0.00040 0.00061 2.03070 R2 2.02897 -0.00024 -0.00045 -0.00014 -0.00059 2.02839 R3 2.48664 0.00035 0.00024 0.00003 0.00027 2.48690 R4 2.03548 0.00001 0.00034 -0.00066 -0.00032 2.03516 R5 2.84698 0.00133 -0.00120 0.00673 0.00553 2.85252 R6 2.04757 0.00003 -0.00008 0.00031 0.00023 2.04780 R7 2.05459 -0.00024 -0.00011 -0.00076 -0.00087 2.05372 R8 2.93467 -0.00028 -0.00139 0.00037 -0.00102 2.93365 R9 2.05459 -0.00024 -0.00011 -0.00076 -0.00087 2.05372 R10 2.04757 0.00003 -0.00008 0.00031 0.00023 2.04780 R11 2.84698 0.00133 -0.00120 0.00673 0.00553 2.85252 R12 2.03548 0.00001 0.00034 -0.00066 -0.00032 2.03516 R13 2.48664 0.00035 0.00024 0.00003 0.00027 2.48690 R14 2.03009 0.00027 0.00021 0.00040 0.00061 2.03070 R15 2.02897 -0.00024 -0.00045 -0.00014 -0.00059 2.02839 A1 2.03053 -0.00003 0.00032 0.00002 0.00034 2.03088 A2 2.12624 -0.00001 0.00009 -0.00072 -0.00062 2.12562 A3 2.12641 0.00004 -0.00042 0.00069 0.00028 2.12668 A4 2.08669 0.00035 0.00131 0.00095 0.00229 2.08898 A5 2.18113 -0.00058 -0.00071 -0.00337 -0.00405 2.17708 A6 2.01530 0.00022 -0.00074 0.00244 0.00173 2.01703 A7 1.92727 -0.00009 -0.00040 -0.00119 -0.00159 1.92567 A8 1.90998 0.00020 0.00049 0.00279 0.00327 1.91325 A9 1.94226 0.00044 -0.00009 0.00203 0.00194 1.94421 A10 1.87873 0.00014 0.00078 -0.00039 0.00038 1.87911 A11 1.90528 -0.00036 -0.00035 -0.00294 -0.00329 1.90198 A12 1.89901 -0.00035 -0.00040 -0.00037 -0.00078 1.89824 A13 1.89901 -0.00035 -0.00040 -0.00037 -0.00078 1.89824 A14 1.90528 -0.00036 -0.00035 -0.00294 -0.00329 1.90198 A15 1.94226 0.00044 -0.00009 0.00203 0.00194 1.94421 A16 1.87873 0.00014 0.00078 -0.00039 0.00038 1.87911 A17 1.90998 0.00020 0.00049 0.00279 0.00327 1.91325 A18 1.92727 -0.00009 -0.00040 -0.00119 -0.00159 1.92567 A19 2.01530 0.00022 -0.00074 0.00244 0.00173 2.01703 A20 2.18113 -0.00058 -0.00071 -0.00337 -0.00405 2.17708 A21 2.08669 0.00035 0.00131 0.00095 0.00229 2.08898 A22 2.12624 -0.00001 0.00009 -0.00072 -0.00062 2.12562 A23 2.12641 0.00004 -0.00042 0.00069 0.00028 2.12668 A24 2.03053 -0.00003 0.00032 0.00002 0.00034 2.03088 D1 3.13783 0.00013 0.00445 -0.00199 0.00245 3.14028 D2 -0.01660 -0.00004 -0.00062 0.00022 -0.00039 -0.01699 D3 -0.00037 0.00008 0.00273 -0.00008 0.00264 0.00227 D4 3.12838 -0.00010 -0.00234 0.00213 -0.00020 3.12818 D5 0.12524 -0.00012 -0.00340 -0.03783 -0.04122 0.08402 D6 2.19025 0.00012 -0.00239 -0.03732 -0.03970 2.15055 D7 -1.99358 0.00010 -0.00263 -0.03465 -0.03727 -2.03085 D8 -3.02872 -0.00029 -0.00823 -0.03571 -0.04395 -3.07267 D9 -0.96371 -0.00005 -0.00722 -0.03520 -0.04243 -1.00614 D10 1.13564 -0.00007 -0.00746 -0.03253 -0.04000 1.09565 D11 -0.97185 0.00004 -0.00215 -0.00280 -0.00495 -0.97680 D12 1.07392 -0.00019 -0.00164 -0.00513 -0.00677 1.06715 D13 -3.07767 -0.00026 -0.00244 -0.00729 -0.00973 -3.08740 D14 -3.10345 0.00011 -0.00135 -0.00063 -0.00198 -3.10544 D15 -1.05768 -0.00012 -0.00084 -0.00296 -0.00380 -1.06149 D16 1.07392 -0.00019 -0.00164 -0.00513 -0.00677 1.06715 D17 1.13396 0.00034 -0.00186 0.00170 -0.00016 1.13380 D18 -3.10345 0.00011 -0.00135 -0.00063 -0.00198 -3.10544 D19 -0.97185 0.00004 -0.00215 -0.00280 -0.00495 -0.97680 D20 1.13564 -0.00007 -0.00746 -0.03253 -0.04000 1.09565 D21 -1.99358 0.00010 -0.00263 -0.03465 -0.03727 -2.03085 D22 -0.96371 -0.00005 -0.00722 -0.03520 -0.04243 -1.00614 D23 2.19025 0.00012 -0.00239 -0.03732 -0.03970 2.15055 D24 -3.02872 -0.00029 -0.00823 -0.03571 -0.04395 -3.07267 D25 0.12524 -0.00012 -0.00340 -0.03783 -0.04122 0.08402 D26 -0.01660 -0.00004 -0.00062 0.00022 -0.00039 -0.01699 D27 3.12838 -0.00010 -0.00234 0.00213 -0.00020 3.12818 D28 3.13783 0.00013 0.00445 -0.00199 0.00245 3.14028 D29 -0.00037 0.00008 0.00273 -0.00008 0.00264 0.00227 Item Value Threshold Converged? Maximum Force 0.001335 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.101878 0.001800 NO RMS Displacement 0.030363 0.001200 NO Predicted change in Energy=-3.249112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.599919 0.813127 -0.832348 2 1 0 -6.093498 1.151950 -1.717507 3 1 0 -7.650881 1.023530 -0.774487 4 6 0 -5.964765 0.178360 0.129702 5 1 0 -6.505639 -0.145229 1.002968 6 6 0 -4.495133 -0.165603 0.109081 7 1 0 -4.021686 0.257463 -0.769076 8 1 0 -4.008587 0.259288 0.983057 9 6 0 -4.273032 -1.702052 0.111532 10 1 0 -4.780252 -2.127162 0.973566 11 1 0 -4.725432 -2.124895 -0.777757 12 6 0 -2.804307 -2.046025 0.167059 13 1 0 -2.284384 -1.722657 1.053039 14 6 0 -2.146422 -2.680552 -0.779753 15 1 0 -2.631618 -3.019149 -1.676807 16 1 0 -1.097134 -2.890972 -0.696934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074602 0.000000 3 H 1.073378 1.825163 0.000000 4 C 1.316013 2.092040 2.091616 0.000000 5 H 2.072612 3.041960 2.415973 1.076962 0.000000 6 C 2.504860 2.761728 3.486184 1.509488 2.200359 7 H 2.638191 2.447863 3.709171 2.142339 3.077714 8 H 3.212076 3.526577 4.115742 2.135742 2.529683 9 C 3.554073 3.847701 4.429864 2.529474 2.864068 10 H 3.901002 4.440616 4.606850 2.725914 2.627904 11 H 3.485493 3.673207 4.297772 2.768468 3.202998 12 C 4.855948 4.959577 5.813601 3.864942 4.244010 13 H 5.348713 5.518029 6.299261 4.244010 4.506637 14 C 5.660583 5.580937 6.634706 4.855948 5.348713 15 H 5.580937 5.420732 6.507721 4.959577 5.518029 16 H 6.634706 6.507721 7.634195 5.813601 6.299261 6 7 8 9 10 6 C 0.000000 7 H 1.083650 0.000000 8 H 1.086781 1.752183 0.000000 9 C 1.552421 2.162948 2.162485 0.000000 10 H 2.162485 3.049371 2.508127 1.086781 0.000000 11 H 2.162948 2.484142 3.049371 1.083650 1.752183 12 C 2.529474 2.768468 2.725914 1.509488 2.135742 13 H 2.864068 3.202998 2.627904 2.200359 2.529683 14 C 3.554073 3.485493 3.901002 2.504860 3.212076 15 H 3.847701 3.673207 4.440616 2.761728 3.526577 16 H 4.429864 4.297772 4.606850 3.486184 4.115742 11 12 13 14 15 11 H 0.000000 12 C 2.142339 0.000000 13 H 3.077714 1.076962 0.000000 14 C 2.638191 1.316013 2.072612 0.000000 15 H 2.447863 2.092040 3.041960 1.074602 0.000000 16 H 3.709171 2.091616 2.415973 1.073378 1.825163 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487472 2.787996 0.611131 2 1 0 -0.107694 2.708226 1.502300 3 1 0 1.127568 3.646755 0.540786 4 6 0 0.431181 1.883753 -0.343368 5 1 0 1.041880 1.997981 -1.223053 6 6 0 -0.431181 0.645434 -0.305291 7 1 0 -1.058235 0.650292 0.578495 8 1 0 -1.084853 0.629101 -1.173358 9 6 0 0.431181 -0.645434 -0.305291 10 1 0 1.084853 -0.629101 -1.173358 11 1 0 1.058235 -0.650292 0.578495 12 6 0 -0.431181 -1.883753 -0.343368 13 1 0 -1.041880 -1.997981 -1.223053 14 6 0 -0.487472 -2.787996 0.611131 15 1 0 0.107694 -2.708226 1.502300 16 1 0 -1.127568 -3.646755 0.540786 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5378794 1.4155107 1.3733751 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2042990728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_apphexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995325 0.000000 0.000000 0.096578 Ang= 11.08 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.692595504 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000026329 0.000027974 -0.000083771 2 1 -0.000088055 -0.000061748 -0.000042572 3 1 0.000004162 0.000041785 -0.000032521 4 6 0.000485353 0.000077025 -0.000017855 5 1 0.000051074 -0.000086185 0.000058536 6 6 -0.000209313 -0.000171929 -0.000028076 7 1 -0.000104374 0.000107680 0.000007211 8 1 -0.000029165 0.000032096 0.000140036 9 6 0.000209921 0.000171935 -0.000023040 10 1 0.000025822 -0.000032132 0.000140683 11 1 0.000104173 -0.000107682 0.000009667 12 6 -0.000484790 -0.000077019 -0.000029427 13 1 -0.000052454 0.000086170 0.000057325 14 6 0.000028316 -0.000027953 -0.000083127 15 1 0.000089044 0.000061759 -0.000040447 16 1 -0.000003387 -0.000041777 -0.000032622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485353 RMS 0.000128803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416829 RMS 0.000098832 Search for a local minimum. Step number 17 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 14 15 16 17 DE= -1.79D-05 DEPred=-3.25D-05 R= 5.50D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.0091D+00 4.2901D-01 Trust test= 5.50D-01 RLast= 1.43D-01 DXMaxT set to 6.00D-01 ITU= 1 1 0 1 -1 1 0 0 1 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00242 0.01260 0.02245 Eigenvalues --- 0.02681 0.02681 0.02845 0.04032 0.04084 Eigenvalues --- 0.05090 0.05368 0.05422 0.08969 0.09567 Eigenvalues --- 0.12627 0.12696 0.13806 0.14609 0.15999 Eigenvalues --- 0.16000 0.16000 0.16550 0.19149 0.21955 Eigenvalues --- 0.22000 0.25287 0.28519 0.29477 0.35373 Eigenvalues --- 0.37075 0.37097 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37538 0.38733 Eigenvalues --- 0.53930 0.60983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.83953497D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69452 0.30548 Iteration 1 RMS(Cart)= 0.01582959 RMS(Int)= 0.00011385 Iteration 2 RMS(Cart)= 0.00016933 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000057 ClnCor: largest displacement from symmetrization is 6.09D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03070 -0.00003 -0.00019 0.00011 -0.00008 2.03063 R2 2.02839 0.00000 0.00018 -0.00015 0.00003 2.02842 R3 2.48690 0.00017 -0.00008 0.00028 0.00020 2.48711 R4 2.03516 0.00005 0.00010 -0.00002 0.00008 2.03524 R5 2.85252 -0.00042 -0.00169 0.00040 -0.00129 2.85123 R6 2.04780 -0.00001 -0.00007 -0.00001 -0.00008 2.04772 R7 2.05372 0.00011 0.00027 -0.00010 0.00017 2.05389 R8 2.93365 -0.00004 0.00031 -0.00012 0.00019 2.93384 R9 2.05372 0.00011 0.00027 -0.00010 0.00017 2.05389 R10 2.04780 -0.00001 -0.00007 -0.00001 -0.00008 2.04772 R11 2.85252 -0.00042 -0.00169 0.00040 -0.00129 2.85123 R12 2.03516 0.00005 0.00010 -0.00002 0.00008 2.03524 R13 2.48690 0.00017 -0.00008 0.00028 0.00020 2.48711 R14 2.03070 -0.00003 -0.00019 0.00011 -0.00008 2.03063 R15 2.02839 0.00000 0.00018 -0.00015 0.00003 2.02842 A1 2.03088 -0.00008 -0.00010 -0.00030 -0.00041 2.03047 A2 2.12562 0.00006 0.00019 0.00003 0.00022 2.12584 A3 2.12668 0.00002 -0.00008 0.00028 0.00019 2.12688 A4 2.08898 0.00004 -0.00070 0.00067 -0.00004 2.08895 A5 2.17708 0.00011 0.00124 -0.00069 0.00055 2.17762 A6 2.01703 -0.00015 -0.00053 -0.00002 -0.00055 2.01648 A7 1.92567 -0.00010 0.00049 -0.00081 -0.00033 1.92535 A8 1.91325 -0.00004 -0.00100 0.00120 0.00020 1.91345 A9 1.94421 0.00001 -0.00059 0.00004 -0.00055 1.94366 A10 1.87911 0.00002 -0.00012 0.00038 0.00026 1.87938 A11 1.90198 0.00008 0.00101 -0.00073 0.00028 1.90226 A12 1.89824 0.00003 0.00024 -0.00007 0.00017 1.89840 A13 1.89824 0.00003 0.00024 -0.00007 0.00017 1.89840 A14 1.90198 0.00008 0.00101 -0.00073 0.00028 1.90226 A15 1.94421 0.00001 -0.00059 0.00004 -0.00055 1.94366 A16 1.87911 0.00002 -0.00012 0.00038 0.00026 1.87938 A17 1.91325 -0.00004 -0.00100 0.00120 0.00020 1.91345 A18 1.92567 -0.00010 0.00049 -0.00081 -0.00033 1.92535 A19 2.01703 -0.00015 -0.00053 -0.00002 -0.00055 2.01648 A20 2.17708 0.00011 0.00124 -0.00069 0.00055 2.17762 A21 2.08898 0.00004 -0.00070 0.00067 -0.00004 2.08895 A22 2.12562 0.00006 0.00019 0.00003 0.00022 2.12584 A23 2.12668 0.00002 -0.00008 0.00028 0.00019 2.12688 A24 2.03088 -0.00008 -0.00010 -0.00030 -0.00041 2.03047 D1 3.14028 0.00010 -0.00075 0.00281 0.00206 -3.14084 D2 -0.01699 0.00006 0.00012 -0.00112 -0.00100 -0.01799 D3 0.00227 0.00004 -0.00081 0.00248 0.00168 0.00394 D4 3.12818 0.00000 0.00006 -0.00145 -0.00139 3.12679 D5 0.08402 0.00010 0.01259 0.00843 0.02102 0.10504 D6 2.15055 0.00004 0.01213 0.00914 0.02127 2.17182 D7 -2.03085 0.00006 0.01138 0.00988 0.02126 -2.00959 D8 -3.07267 0.00006 0.01343 0.00465 0.01807 -3.05460 D9 -1.00614 0.00000 0.01296 0.00536 0.01832 -0.98782 D10 1.09565 0.00002 0.01222 0.00609 0.01831 1.11396 D11 -0.97680 -0.00005 0.00151 -0.00254 -0.00103 -0.97783 D12 1.06715 0.00003 0.00207 -0.00254 -0.00047 1.06668 D13 -3.08740 -0.00003 0.00297 -0.00402 -0.00105 -3.08845 D14 -3.10544 0.00001 0.00061 -0.00106 -0.00046 -3.10589 D15 -1.06149 0.00009 0.00116 -0.00105 0.00011 -1.06138 D16 1.06715 0.00003 0.00207 -0.00254 -0.00047 1.06668 D17 1.13380 -0.00007 0.00005 -0.00107 -0.00102 1.13278 D18 -3.10544 0.00001 0.00061 -0.00106 -0.00046 -3.10589 D19 -0.97680 -0.00005 0.00151 -0.00254 -0.00103 -0.97783 D20 1.09565 0.00002 0.01222 0.00609 0.01831 1.11396 D21 -2.03085 0.00006 0.01138 0.00988 0.02126 -2.00959 D22 -1.00614 0.00000 0.01296 0.00536 0.01832 -0.98782 D23 2.15055 0.00004 0.01213 0.00914 0.02127 2.17182 D24 -3.07267 0.00006 0.01343 0.00465 0.01807 -3.05460 D25 0.08402 0.00010 0.01259 0.00843 0.02102 0.10504 D26 -0.01699 0.00006 0.00012 -0.00112 -0.00100 -0.01799 D27 3.12818 0.00000 0.00006 -0.00145 -0.00139 3.12679 D28 3.14028 0.00010 -0.00075 0.00281 0.00206 -3.14084 D29 0.00227 0.00004 -0.00081 0.00248 0.00168 0.00394 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.057060 0.001800 NO RMS Displacement 0.015815 0.001200 NO Predicted change in Energy=-6.778560D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.596895 0.802025 -0.838615 2 1 0 -6.093660 1.121758 -1.732599 3 1 0 -7.647089 1.016312 -0.780737 4 6 0 -5.959218 0.184715 0.133222 5 1 0 -6.497575 -0.121551 1.014305 6 6 0 -4.491649 -0.165051 0.113321 7 1 0 -4.016412 0.256126 -0.764722 8 1 0 -4.003605 0.257683 0.987617 9 6 0 -4.276617 -1.702606 0.115688 10 1 0 -4.785342 -2.125558 0.978007 11 1 0 -4.730808 -2.123559 -0.773530 12 6 0 -2.809937 -2.052380 0.170444 13 1 0 -2.292715 -1.746339 1.064174 14 6 0 -2.149295 -2.669448 -0.786088 15 1 0 -2.631097 -2.988954 -1.691882 16 1 0 -1.100777 -2.883752 -0.703271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074561 0.000000 3 H 1.073395 1.824911 0.000000 4 C 1.316120 2.092227 2.091838 0.000000 5 H 2.072720 3.042112 2.416256 1.077002 0.000000 6 C 2.504692 2.762198 3.485938 1.508804 2.199410 7 H 2.638628 2.449707 3.709441 2.141471 3.076320 8 H 3.218165 3.537589 4.120385 2.135354 2.522780 9 C 3.545076 3.833385 4.422237 2.528524 2.870523 10 H 3.892632 4.427657 4.599362 2.725621 2.636116 11 H 3.470672 3.648187 4.285270 2.767547 3.213387 12 C 4.848390 4.947683 5.806863 3.863153 4.247220 13 H 5.351703 5.522237 6.301211 4.247220 4.508134 14 C 5.642254 5.552219 6.618957 4.848390 5.351703 15 H 5.552219 5.374845 6.483249 4.947683 5.522237 16 H 6.618957 6.483249 7.620414 5.806863 6.301211 6 7 8 9 10 6 C 0.000000 7 H 1.083605 0.000000 8 H 1.086869 1.752387 0.000000 9 C 1.552520 2.163205 2.162759 0.000000 10 H 2.162759 3.049718 2.508195 1.086869 0.000000 11 H 2.163205 2.484620 3.049718 1.083605 1.752387 12 C 2.528524 2.767547 2.725621 1.508804 2.135354 13 H 2.870523 3.213387 2.636116 2.199410 2.522780 14 C 3.545076 3.470672 3.892632 2.504692 3.218165 15 H 3.833385 3.648187 4.427657 2.762198 3.537589 16 H 4.422237 4.285270 4.599362 3.485938 4.120385 11 12 13 14 15 11 H 0.000000 12 C 2.141471 0.000000 13 H 3.076320 1.077002 0.000000 14 C 2.638628 1.316120 2.072720 0.000000 15 H 2.449707 2.092227 3.042112 1.074561 0.000000 16 H 3.709441 2.091838 2.416256 1.073395 1.824911 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051721 2.820653 0.617726 2 1 0 -0.603127 2.618869 1.517679 3 1 0 0.407358 3.788369 0.547374 4 6 0 0.051721 1.930884 -0.346527 5 1 0 0.613551 2.168957 -1.233997 6 6 0 -0.550024 0.547771 -0.309196 7 1 0 -1.165830 0.429157 0.574497 8 1 0 -1.187479 0.403305 -1.177565 9 6 0 0.550024 -0.547771 -0.309196 10 1 0 1.187479 -0.403305 -1.177565 11 1 0 1.165830 -0.429157 0.574497 12 6 0 -0.051721 -1.930884 -0.346527 13 1 0 -0.613551 -2.168957 -1.233997 14 6 0 0.051721 -2.820653 0.617726 15 1 0 0.603127 -2.618869 1.517679 16 1 0 -0.407358 -3.788369 0.547374 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4099470 1.4221689 1.3776150 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2977446251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_apphexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995306 0.000000 0.000000 -0.096777 Ang= -11.11 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.692602315 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000032473 0.000006075 0.000023778 2 1 -0.000004107 0.000012526 -0.000025380 3 1 0.000009039 -0.000013747 -0.000012377 4 6 -0.000035637 0.000018474 0.000019253 5 1 -0.000002016 -0.000004743 0.000032821 6 6 0.000003523 -0.000047766 -0.000039981 7 1 -0.000000373 0.000007354 -0.000012799 8 1 -0.000021888 0.000004110 0.000014457 9 6 -0.000002570 0.000047776 -0.000040042 10 1 0.000021538 -0.000004114 0.000014973 11 1 0.000000677 -0.000007351 -0.000012789 12 6 0.000035168 -0.000018479 0.000020091 13 1 0.000001234 0.000004735 0.000032861 14 6 -0.000033030 -0.000006081 0.000022996 15 1 0.000004710 -0.000012520 -0.000025278 16 1 -0.000008742 0.000013751 -0.000012585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047776 RMS 0.000021213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041338 RMS 0.000015902 Search for a local minimum. Step number 18 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 14 15 16 17 18 DE= -6.81D-06 DEPred=-6.78D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.87D-02 DXNew= 1.0091D+00 2.0610D-01 Trust test= 1.00D+00 RLast= 6.87D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 0 1 -1 1 0 0 1 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00237 0.00248 0.01260 0.02276 Eigenvalues --- 0.02681 0.02681 0.02898 0.04084 0.04088 Eigenvalues --- 0.05090 0.05368 0.05409 0.08964 0.09504 Eigenvalues --- 0.12623 0.12755 0.13909 0.14671 0.15998 Eigenvalues --- 0.16000 0.16000 0.16605 0.19267 0.21954 Eigenvalues --- 0.22000 0.25115 0.28519 0.29464 0.35285 Eigenvalues --- 0.37063 0.37148 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37733 0.38544 Eigenvalues --- 0.53930 0.61047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-4.29736649D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97953 0.00922 0.01125 Iteration 1 RMS(Cart)= 0.00065118 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 7.81D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03063 0.00002 -0.00001 0.00007 0.00006 2.03069 R2 2.02842 -0.00001 0.00001 -0.00004 -0.00004 2.02839 R3 2.48711 -0.00001 -0.00001 0.00001 0.00000 2.48710 R4 2.03524 0.00003 0.00000 0.00008 0.00008 2.03532 R5 2.85123 0.00001 -0.00004 0.00007 0.00003 2.85126 R6 2.04772 0.00001 0.00000 0.00004 0.00003 2.04775 R7 2.05389 0.00000 0.00001 0.00001 0.00001 2.05390 R8 2.93384 -0.00001 0.00001 -0.00007 -0.00006 2.93378 R9 2.05389 0.00000 0.00001 0.00001 0.00001 2.05390 R10 2.04772 0.00001 0.00000 0.00004 0.00003 2.04775 R11 2.85123 0.00001 -0.00004 0.00007 0.00003 2.85126 R12 2.03524 0.00003 0.00000 0.00008 0.00008 2.03532 R13 2.48711 -0.00001 -0.00001 0.00001 0.00000 2.48710 R14 2.03063 0.00002 -0.00001 0.00007 0.00006 2.03069 R15 2.02842 -0.00001 0.00001 -0.00004 -0.00004 2.02839 A1 2.03047 -0.00002 0.00000 -0.00010 -0.00010 2.03037 A2 2.12584 0.00002 0.00000 0.00009 0.00009 2.12593 A3 2.12688 0.00000 -0.00001 0.00001 0.00000 2.12688 A4 2.08895 0.00003 -0.00003 0.00026 0.00024 2.08918 A5 2.17762 -0.00004 0.00003 -0.00026 -0.00023 2.17740 A6 2.01648 0.00001 -0.00001 0.00000 -0.00001 2.01647 A7 1.92535 -0.00001 0.00002 0.00000 0.00003 1.92537 A8 1.91345 -0.00003 -0.00004 -0.00027 -0.00031 1.91315 A9 1.94366 0.00003 -0.00001 0.00014 0.00013 1.94379 A10 1.87938 0.00001 -0.00001 0.00011 0.00010 1.87948 A11 1.90226 -0.00001 0.00003 0.00006 0.00009 1.90235 A12 1.89840 0.00000 0.00001 -0.00005 -0.00004 1.89836 A13 1.89840 0.00000 0.00001 -0.00005 -0.00004 1.89836 A14 1.90226 -0.00001 0.00003 0.00006 0.00009 1.90235 A15 1.94366 0.00003 -0.00001 0.00014 0.00013 1.94379 A16 1.87938 0.00001 -0.00001 0.00011 0.00010 1.87948 A17 1.91345 -0.00003 -0.00004 -0.00027 -0.00031 1.91315 A18 1.92535 -0.00001 0.00002 0.00000 0.00003 1.92537 A19 2.01648 0.00001 -0.00001 0.00000 -0.00001 2.01647 A20 2.17762 -0.00004 0.00003 -0.00026 -0.00023 2.17740 A21 2.08895 0.00003 -0.00003 0.00026 0.00024 2.08918 A22 2.12584 0.00002 0.00000 0.00009 0.00009 2.12593 A23 2.12688 0.00000 -0.00001 0.00001 0.00000 2.12688 A24 2.03047 -0.00002 0.00000 -0.00010 -0.00010 2.03037 D1 -3.14084 0.00000 -0.00007 -0.00009 -0.00016 -3.14101 D2 -0.01799 0.00000 0.00002 -0.00007 -0.00004 -0.01803 D3 0.00394 -0.00001 -0.00006 -0.00038 -0.00044 0.00350 D4 3.12679 -0.00001 0.00003 -0.00035 -0.00032 3.12647 D5 0.10504 0.00001 0.00003 0.00044 0.00048 0.10551 D6 2.17182 0.00000 0.00001 0.00042 0.00043 2.17225 D7 -2.00959 0.00000 -0.00002 0.00027 0.00026 -2.00933 D8 -3.05460 0.00001 0.00012 0.00047 0.00060 -3.05401 D9 -0.98782 0.00000 0.00010 0.00045 0.00055 -0.98727 D10 1.11396 0.00000 0.00008 0.00030 0.00038 1.11434 D11 -0.97783 0.00000 0.00008 0.00076 0.00084 -0.97700 D12 1.06668 0.00001 0.00009 0.00090 0.00098 1.06766 D13 -3.08845 0.00002 0.00013 0.00103 0.00116 -3.08729 D14 -3.10589 -0.00001 0.00003 0.00063 0.00066 -3.10523 D15 -1.06138 0.00000 0.00004 0.00076 0.00080 -1.06058 D16 1.06668 0.00001 0.00009 0.00090 0.00098 1.06766 D17 1.13278 -0.00001 0.00002 0.00049 0.00051 1.13329 D18 -3.10589 -0.00001 0.00003 0.00063 0.00066 -3.10523 D19 -0.97783 0.00000 0.00008 0.00076 0.00084 -0.97700 D20 1.11396 0.00000 0.00008 0.00030 0.00038 1.11434 D21 -2.00959 0.00000 -0.00002 0.00027 0.00026 -2.00933 D22 -0.98782 0.00000 0.00010 0.00045 0.00055 -0.98727 D23 2.17182 0.00000 0.00001 0.00042 0.00043 2.17225 D24 -3.05460 0.00001 0.00012 0.00047 0.00060 -3.05401 D25 0.10504 0.00001 0.00003 0.00044 0.00048 0.10551 D26 -0.01799 0.00000 0.00002 -0.00007 -0.00004 -0.01803 D27 3.12679 -0.00001 0.00003 -0.00035 -0.00032 3.12647 D28 -3.14084 0.00000 -0.00007 -0.00009 -0.00016 -3.14101 D29 0.00394 -0.00001 -0.00006 -0.00038 -0.00044 0.00350 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001537 0.001800 YES RMS Displacement 0.000651 0.001200 YES Predicted change in Energy=-7.126500D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5525 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3372 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8015 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8611 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6877 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7685 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5358 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.3143 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.6328 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3634 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6804 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9913 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7704 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7704 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.9913 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3634 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6804 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6328 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.3143 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5358 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7685 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6877 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8015 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8611 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3372 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.957 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0309 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2259 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.152 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.0182 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 124.4361 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -115.1408 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -175.0157 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -56.5979 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 63.8252 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -56.0258 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 61.1161 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -176.9552 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -177.9545 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -60.8126 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 61.1161 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.9036 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -177.9545 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -56.0258 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 63.8252 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -115.1408 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -56.5979 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 124.4361 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -175.0157 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 6.0182 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0309 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.152 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.957 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2259 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.596895 0.802025 -0.838615 2 1 0 -6.093660 1.121758 -1.732599 3 1 0 -7.647089 1.016312 -0.780737 4 6 0 -5.959218 0.184715 0.133222 5 1 0 -6.497575 -0.121551 1.014305 6 6 0 -4.491649 -0.165051 0.113321 7 1 0 -4.016412 0.256126 -0.764722 8 1 0 -4.003605 0.257683 0.987617 9 6 0 -4.276617 -1.702606 0.115688 10 1 0 -4.785342 -2.125558 0.978007 11 1 0 -4.730808 -2.123559 -0.773530 12 6 0 -2.809937 -2.052380 0.170444 13 1 0 -2.292715 -1.746339 1.064174 14 6 0 -2.149295 -2.669448 -0.786088 15 1 0 -2.631097 -2.988954 -1.691882 16 1 0 -1.100777 -2.883752 -0.703271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074561 0.000000 3 H 1.073395 1.824911 0.000000 4 C 1.316120 2.092227 2.091838 0.000000 5 H 2.072720 3.042112 2.416256 1.077002 0.000000 6 C 2.504692 2.762198 3.485938 1.508804 2.199410 7 H 2.638628 2.449707 3.709441 2.141471 3.076320 8 H 3.218165 3.537589 4.120385 2.135354 2.522780 9 C 3.545076 3.833385 4.422237 2.528524 2.870523 10 H 3.892632 4.427657 4.599362 2.725621 2.636116 11 H 3.470672 3.648187 4.285270 2.767547 3.213387 12 C 4.848390 4.947683 5.806863 3.863153 4.247220 13 H 5.351703 5.522237 6.301211 4.247220 4.508134 14 C 5.642254 5.552219 6.618957 4.848390 5.351703 15 H 5.552219 5.374845 6.483249 4.947683 5.522237 16 H 6.618957 6.483249 7.620414 5.806863 6.301211 6 7 8 9 10 6 C 0.000000 7 H 1.083605 0.000000 8 H 1.086869 1.752387 0.000000 9 C 1.552520 2.163205 2.162759 0.000000 10 H 2.162759 3.049718 2.508195 1.086869 0.000000 11 H 2.163205 2.484620 3.049718 1.083605 1.752387 12 C 2.528524 2.767547 2.725621 1.508804 2.135354 13 H 2.870523 3.213387 2.636116 2.199410 2.522780 14 C 3.545076 3.470672 3.892632 2.504692 3.218165 15 H 3.833385 3.648187 4.427657 2.762198 3.537589 16 H 4.422237 4.285270 4.599362 3.485938 4.120385 11 12 13 14 15 11 H 0.000000 12 C 2.141471 0.000000 13 H 3.076320 1.077002 0.000000 14 C 2.638628 1.316120 2.072720 0.000000 15 H 2.449707 2.092227 3.042112 1.074561 0.000000 16 H 3.709441 2.091838 2.416256 1.073395 1.824911 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051721 2.820653 0.617726 2 1 0 -0.603127 2.618869 1.517679 3 1 0 0.407358 3.788369 0.547374 4 6 0 0.051721 1.930884 -0.346527 5 1 0 0.613551 2.168957 -1.233997 6 6 0 -0.550024 0.547771 -0.309196 7 1 0 -1.165830 0.429157 0.574497 8 1 0 -1.187479 0.403305 -1.177565 9 6 0 0.550024 -0.547771 -0.309196 10 1 0 1.187479 -0.403305 -1.177565 11 1 0 1.165830 -0.429157 0.574497 12 6 0 -0.051721 -1.930884 -0.346527 13 1 0 -0.613551 -2.168957 -1.233997 14 6 0 0.051721 -2.820653 0.617726 15 1 0 0.603127 -2.618869 1.517679 16 1 0 -0.407358 -3.788369 0.547374 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4099470 1.4221689 1.3776150 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16819 -11.16798 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97652 -0.86592 Alpha occ. eigenvalues -- -0.75998 -0.75534 -0.66086 -0.63385 -0.60301 Alpha occ. eigenvalues -- -0.59555 -0.54878 -0.51604 -0.50737 -0.48284 Alpha occ. eigenvalues -- -0.46336 -0.37326 -0.35179 Alpha virt. eigenvalues -- 0.18367 0.19670 0.27887 0.29813 0.30482 Alpha virt. eigenvalues -- 0.30704 0.33669 0.35885 0.36286 0.36849 Alpha virt. eigenvalues -- 0.38331 0.39353 0.43972 0.51374 0.52705 Alpha virt. eigenvalues -- 0.60500 0.60502 0.86227 0.89317 0.93992 Alpha virt. eigenvalues -- 0.95000 0.97510 0.99925 1.01452 1.01998 Alpha virt. eigenvalues -- 1.08621 1.10567 1.12083 1.12152 1.12707 Alpha virt. eigenvalues -- 1.16564 1.19383 1.28795 1.31664 1.34272 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39105 1.41122 1.41356 Alpha virt. eigenvalues -- 1.45484 1.47145 1.62026 1.64196 1.73406 Alpha virt. eigenvalues -- 1.73440 1.79828 1.99832 2.14836 2.23397 Alpha virt. eigenvalues -- 2.53132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194363 0.399768 0.396089 0.545298 -0.040771 -0.079726 2 H 0.399768 0.468202 -0.021606 -0.054746 0.002315 -0.001866 3 H 0.396089 -0.021606 0.466440 -0.051327 -0.002133 0.002630 4 C 0.545298 -0.054746 -0.051327 5.269458 0.397887 0.272578 5 H -0.040771 0.002315 -0.002133 0.397887 0.460109 -0.040302 6 C -0.079726 -0.001866 0.002630 0.272578 -0.040302 5.464837 7 H 0.001735 0.002200 0.000057 -0.047379 0.002135 0.389206 8 H 0.000962 0.000057 -0.000062 -0.048073 -0.000488 0.385495 9 C 0.000818 0.000054 -0.000068 -0.081878 -0.000072 0.233731 10 H 0.000192 0.000004 0.000000 0.000343 0.001577 -0.050077 11 H 0.000843 0.000054 -0.000009 0.000415 0.000191 -0.042672 12 C -0.000035 -0.000002 0.000001 0.004571 -0.000063 -0.081878 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000072 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000818 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000054 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.001735 0.000962 0.000818 0.000192 0.000843 -0.000035 2 H 0.002200 0.000057 0.000054 0.000004 0.000054 -0.000002 3 H 0.000057 -0.000062 -0.000068 0.000000 -0.000009 0.000001 4 C -0.047379 -0.048073 -0.081878 0.000343 0.000415 0.004571 5 H 0.002135 -0.000488 -0.000072 0.001577 0.000191 -0.000063 6 C 0.389206 0.385495 0.233731 -0.050077 -0.042672 -0.081878 7 H 0.488044 -0.022522 -0.042672 0.003074 -0.001118 0.000415 8 H -0.022522 0.512130 -0.050077 -0.000968 0.003074 0.000343 9 C -0.042672 -0.050077 5.464837 0.385495 0.389206 0.272578 10 H 0.003074 -0.000968 0.385495 0.512130 -0.022522 -0.048073 11 H -0.001118 0.003074 0.389206 -0.022522 0.488044 -0.047379 12 C 0.000415 0.000343 0.272578 -0.048073 -0.047379 5.269458 13 H 0.000191 0.001577 -0.040302 -0.000488 0.002135 0.397887 14 C 0.000843 0.000192 -0.079726 0.000962 0.001735 0.545298 15 H 0.000054 0.000004 -0.001866 0.000057 0.002200 -0.054746 16 H -0.000009 0.000000 0.002630 -0.000062 0.000057 -0.051327 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000072 0.000818 0.000054 -0.000068 7 H 0.000191 0.000843 0.000054 -0.000009 8 H 0.001577 0.000192 0.000004 0.000000 9 C -0.040302 -0.079726 -0.001866 0.002630 10 H -0.000488 0.000962 0.000057 -0.000062 11 H 0.002135 0.001735 0.002200 0.000057 12 C 0.397887 0.545298 -0.054746 -0.051327 13 H 0.460109 -0.040771 0.002315 -0.002133 14 C -0.040771 5.194363 0.399768 0.396089 15 H 0.002315 0.399768 0.468202 -0.021606 16 H -0.002133 0.396089 -0.021606 0.466440 Mulliken charges: 1 1 C -0.419536 2 H 0.205565 3 H 0.209989 4 C -0.207046 5 H 0.219613 6 C -0.452686 7 H 0.225746 8 H 0.218356 9 C -0.452686 10 H 0.218356 11 H 0.225746 12 C -0.207046 13 H 0.219613 14 C -0.419536 15 H 0.205565 16 H 0.209989 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003982 4 C 0.012566 6 C -0.008584 9 C -0.008584 12 C 0.012566 14 C -0.003982 Electronic spatial extent (au): = 894.9029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2023 Tot= 0.2023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7726 YY= -39.1225 ZZ= -37.1337 XY= 1.8403 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7630 YY= -0.1129 ZZ= 1.8759 XY= 1.8403 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0828 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5309 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6167 XYZ= -5.1252 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3899 YYYY= -982.7242 ZZZZ= -120.6852 XXXY= 10.8381 XXXZ= 0.0000 YYYX= 48.9500 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.1737 XXZZ= -33.6315 YYZZ= -185.2689 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9503 N-N= 2.132977446251D+02 E-N=-9.647761959030D+02 KE= 2.312830368695D+02 Symmetry A KE= 1.169397669226D+02 Symmetry B KE= 1.143432699469D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP69|FOpt|RHF|3-21G|C6H10|LKB10|21-Oct-201 3|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-6.5 968949893,0.8020252593,-0.8386150619|H,-6.0936602969,1.1217583485,-1.7 325985707|H,-7.647089165,1.0163120776,-0.7807373936|C,-5.9592177511,0. 1847146666,0.133222286|H,-6.4975751557,-0.1215507431,1.0143049398|C,-4 .4916489579,-0.1650507352,0.1133212621|H,-4.0164124069,0.2561257411,-0 .7647220522|H,-4.0036045554,0.2576829836,0.9876173402|C,-4.2766167386, -1.7026055613,0.1156881253|H,-4.7853418933,-2.1255582624,0.9780073803| H,-4.7308075881,-2.1235591911,-0.7735296092|C,-2.8099370073,-2.0523803 771,0.1704438915|H,-2.2927152383,-1.7463387663,1.0641742833|C,-2.14929 54873,-2.669447808,-0.7860878783|H,-2.6310972441,-2.9889539504,-1.6918 824521|H,-1.1007767895,-2.8837523675,-0.7032714073||Version=EM64W-G09R evD.01|State=1-A|HF=-231.6926023|RMSD=2.096e-009|RMSF=2.121e-005|Dipol e=-0.0009477,-0.00001,0.079579|Quadrupole=0.787585,-2.1821823,1.394597 2,-0.2083718,-0.007256,-0.0029325|PG=C02 [X(C6H10)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 5 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 14:30:57 2013.