Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81102/Gau-18845.inp" -scrdir="/home/scan-user-1/run/81102/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18846. 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: ES64L-G09RevD.01 24-Apr-2013 21-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5466320.cx1b/rwf -------------------------------- # 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; ---------------------- hexadiene gauche 3 opt ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.35776 0.04619 -0.47276 H -0.73199 0.07612 -1.34018 C -0.73989 0.20888 0.92843 H -0.7262 1.24529 1.19406 H -1.32444 -0.33433 1.64127 C 0.69961 -0.33829 0.92138 H 1.12892 -0.22525 1.89494 H 0.68593 -1.3747 0.65575 C 1.54093 0.44352 -0.10457 H 1.31004 1.46638 -0.31752 C -2.69406 -0.1349 -0.6072 H -3.12337 -0.24794 -1.58076 H -3.31984 -0.16484 0.26022 C 2.57372 -0.16399 -0.73769 H 2.58884 -0.22683 -1.80574 H 3.3768 -0.58225 -0.16758 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) 1.54 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(6,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(9,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -150.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -30.0 estimate D2E/DX2 ! ! D4 D(11,1,3,4) -90.0 estimate D2E/DX2 ! ! D5 D(11,1,3,5) 30.0 estimate D2E/DX2 ! ! D6 D(11,1,3,6) 150.0 estimate D2E/DX2 ! ! D7 D(2,1,11,12) -0.0001 estimate D2E/DX2 ! ! D8 D(2,1,11,13) -179.9999 estimate D2E/DX2 ! ! D9 D(3,1,11,12) 179.9999 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 0.0001 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 180.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) -60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,9) 60.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 180.0 estimate D2E/DX2 ! ! D16 D(4,3,6,9) -60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) -60.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) 60.0 estimate D2E/DX2 ! ! D19 D(5,3,6,9) 180.0 estimate D2E/DX2 ! ! D20 D(3,6,9,10) 30.0 estimate D2E/DX2 ! ! D21 D(3,6,9,14) -150.0 estimate D2E/DX2 ! ! D22 D(7,6,9,10) -90.0 estimate D2E/DX2 ! ! D23 D(7,6,9,14) 90.0 estimate D2E/DX2 ! ! D24 D(8,6,9,10) 150.0 estimate D2E/DX2 ! ! D25 D(8,6,9,14) -30.0 estimate D2E/DX2 ! ! D26 D(6,9,14,15) 121.5179 estimate D2E/DX2 ! ! D27 D(6,9,14,16) -58.4821 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -58.4821 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 121.5179 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 -1.357763 0.046185 -0.472765 2 1 0 -0.731990 0.076124 -1.340181 3 6 0 -0.739885 0.208876 0.928434 4 1 0 -0.726201 1.245291 1.194061 5 1 0 -1.324436 -0.334325 1.641268 6 6 0 0.699615 -0.338290 0.921381 7 1 0 1.128920 -0.225251 1.894941 8 1 0 0.685931 -1.374704 0.655754 9 6 0 1.540931 0.443515 -0.104567 10 1 0 1.310042 1.466375 -0.317515 11 6 0 -2.694065 -0.134903 -0.607200 12 1 0 -3.123370 -0.247940 -1.580761 13 1 0 -3.319838 -0.164841 0.260216 14 6 0 2.573719 -0.163993 -0.737694 15 1 0 2.588839 -0.226834 -1.805740 16 1 0 3.376796 -0.582245 -0.167577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 2.790944 1.070000 0.000000 5 H 2.148263 3.067328 1.070000 1.747303 0.000000 6 C 2.514809 2.708485 1.540000 2.148263 2.148263 7 H 3.444314 3.744306 2.148263 2.468846 2.468846 8 H 2.732978 2.845902 2.148263 3.024610 2.468846 9 C 2.948875 2.613022 2.514809 2.732978 3.444314 10 H 3.026256 2.673674 2.708485 2.545589 3.744306 11 C 1.355200 2.105120 2.509019 3.003658 2.640315 12 H 2.105120 2.425200 3.490808 3.959267 3.691219 13 H 2.105120 3.052261 2.691159 3.096367 2.432624 14 C 3.946000 3.368733 3.727598 4.075197 4.569911 15 H 4.174570 3.366962 4.329660 4.706957 5.216046 16 H 4.785824 4.323259 4.332917 4.693456 5.043308 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 2.272510 2.790944 3.067328 1.070000 0.000000 11 C 3.727598 4.569911 3.815302 4.303765 4.322138 12 H 4.569911 5.492084 4.558768 4.940947 4.918313 13 H 4.077159 4.739981 4.203143 4.912254 4.942715 14 C 2.509019 3.003658 2.640315 1.355200 2.105120 15 H 3.319454 3.978241 3.316265 2.107479 2.591736 16 H 2.900455 3.071542 2.923460 2.103938 2.913898 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.269480 5.759742 5.977445 0.000000 15 H 5.417935 5.716676 6.259751 1.070000 0.000000 16 H 6.103174 6.660405 6.723254 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357763 -0.472765 0.046185 2 1 0 0.731990 -1.340181 0.076124 3 6 0 0.739885 0.928434 0.208876 4 1 0 0.726201 1.194061 1.245291 5 1 0 1.324436 1.641268 -0.334325 6 6 0 -0.699615 0.921381 -0.338290 7 1 0 -1.128920 1.894941 -0.225251 8 1 0 -0.685931 0.655754 -1.374704 9 6 0 -1.540931 -0.104567 0.443515 10 1 0 -1.310042 -0.317515 1.466375 11 6 0 2.694065 -0.607200 -0.134903 12 1 0 3.123370 -1.580761 -0.247940 13 1 0 3.319838 0.260216 -0.164841 14 6 0 -2.573719 -0.737694 -0.163993 15 1 0 -2.588839 -1.805740 -0.226834 16 1 0 -3.376796 -0.167577 -0.582245 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2290024 1.7653928 1.5527484 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8011119621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722915. 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) = -231.602126038 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17998 -11.17532 -11.16897 -11.16600 -11.15829 Alpha occ. eigenvalues -- -11.15655 -1.09629 -1.03802 -0.97279 -0.85559 Alpha occ. eigenvalues -- -0.77393 -0.74959 -0.64488 -0.61899 -0.60725 Alpha occ. eigenvalues -- -0.59884 -0.56266 -0.53678 -0.50233 -0.48587 Alpha occ. eigenvalues -- -0.47311 -0.35197 -0.29131 Alpha virt. eigenvalues -- 0.11661 0.18048 0.29145 0.30626 0.31055 Alpha virt. eigenvalues -- 0.31529 0.32905 0.35442 0.36537 0.37508 Alpha virt. eigenvalues -- 0.38463 0.40728 0.45503 0.47953 0.50096 Alpha virt. eigenvalues -- 0.56051 0.56634 0.87104 0.91092 0.95026 Alpha virt. eigenvalues -- 0.98822 0.99290 1.02042 1.02073 1.04117 Alpha virt. eigenvalues -- 1.05024 1.08905 1.09821 1.10244 1.15845 Alpha virt. eigenvalues -- 1.17668 1.21244 1.29745 1.32667 1.34074 Alpha virt. eigenvalues -- 1.36518 1.37622 1.39013 1.40392 1.42136 Alpha virt. eigenvalues -- 1.44455 1.47252 1.52171 1.56315 1.66129 Alpha virt. eigenvalues -- 1.74081 1.78441 2.00589 2.07309 2.22959 Alpha virt. eigenvalues -- 2.53363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.312559 0.394806 0.270031 -0.048362 -0.045709 -0.091304 2 H 0.394806 0.430536 -0.030918 0.001074 0.001508 -0.005765 3 C 0.270031 -0.030918 5.430539 0.382926 0.396469 0.253219 4 H -0.048362 0.001074 0.382926 0.501611 -0.021321 -0.045561 5 H -0.045709 0.001508 0.396469 -0.021321 0.475765 -0.039016 6 C -0.091304 -0.005765 0.253219 -0.045561 -0.039016 5.523095 7 H 0.004309 0.000115 -0.036446 -0.001650 -0.001905 0.364992 8 H -0.000002 0.000529 -0.046196 0.003217 -0.000838 0.397475 9 C -0.006326 0.005540 -0.078559 -0.001866 0.003556 0.236760 10 H -0.000138 0.000879 -0.002757 0.001478 0.000052 -0.044330 11 C 0.538149 -0.036991 -0.084785 -0.001310 -0.000290 0.002577 12 H -0.051151 -0.001174 0.002623 -0.000061 0.000060 -0.000074 13 H -0.054737 0.001884 -0.001228 0.000283 0.001622 0.000013 14 C -0.000290 0.000702 0.002403 -0.000014 -0.000043 -0.104170 15 H 0.000082 0.000002 -0.000141 0.000001 0.000001 0.005056 16 H 0.000000 0.000019 0.000009 0.000000 0.000001 -0.003889 7 8 9 10 11 12 1 C 0.004309 -0.000002 -0.006326 -0.000138 0.538149 -0.051151 2 H 0.000115 0.000529 0.005540 0.000879 -0.036991 -0.001174 3 C -0.036446 -0.046196 -0.078559 -0.002757 -0.084785 0.002623 4 H -0.001650 0.003217 -0.001866 0.001478 -0.001310 -0.000061 5 H -0.001905 -0.000838 0.003556 0.000052 -0.000290 0.000060 6 C 0.364992 0.397475 0.236760 -0.044330 0.002577 -0.000074 7 H 0.510353 -0.021267 -0.050105 0.002972 -0.000043 0.000000 8 H -0.021267 0.472070 -0.043162 0.001427 0.000188 -0.000003 9 C -0.050105 -0.043162 5.398700 0.386817 0.000209 0.000000 10 H 0.002972 0.001427 0.386817 0.465077 0.000004 0.000000 11 C -0.000043 0.000188 0.000209 0.000004 5.214103 0.394440 12 H 0.000000 -0.000003 0.000000 0.000000 0.394440 0.464513 13 H 0.000000 0.000009 -0.000005 -0.000001 0.400158 -0.018975 14 C 0.004574 -0.005165 0.517910 -0.047501 0.000014 0.000000 15 H -0.000131 0.000096 -0.060025 -0.002961 -0.000001 0.000000 16 H 0.001185 0.000298 -0.066806 0.003634 0.000000 0.000000 13 14 15 16 1 C -0.054737 -0.000290 0.000082 0.000000 2 H 0.001884 0.000702 0.000002 0.000019 3 C -0.001228 0.002403 -0.000141 0.000009 4 H 0.000283 -0.000014 0.000001 0.000000 5 H 0.001622 -0.000043 0.000001 0.000001 6 C 0.000013 -0.104170 0.005056 -0.003889 7 H 0.000000 0.004574 -0.000131 0.001185 8 H 0.000009 -0.005165 0.000096 0.000298 9 C -0.000005 0.517910 -0.060025 -0.066806 10 H -0.000001 -0.047501 -0.002961 0.003634 11 C 0.400158 0.000014 -0.000001 0.000000 12 H -0.018975 0.000000 0.000000 0.000000 13 H 0.465688 0.000000 0.000000 0.000000 14 C 0.000000 5.315912 0.379445 0.384705 15 H 0.000000 0.379445 0.488760 -0.027079 16 H 0.000000 0.384705 -0.027079 0.490810 Mulliken charges: 1 1 C -0.221915 2 H 0.237254 3 C -0.457190 4 H 0.229556 5 H 0.230088 6 C -0.449076 7 H 0.223048 8 H 0.241327 9 C -0.242638 10 H 0.235349 11 C -0.426421 12 H 0.209803 13 H 0.205290 14 C -0.448483 15 H 0.216896 16 H 0.217113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015339 3 C 0.002454 6 C 0.015299 9 C -0.007289 11 C -0.011328 14 C -0.014474 Electronic spatial extent (au): = 807.6723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0429 Y= 0.4008 Z= 0.0432 Tot= 0.4054 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8083 YY= -37.2616 ZZ= -40.5967 XY= 0.3871 XZ= 0.3244 YZ= 0.1092 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5861 YY= 1.9605 ZZ= -1.3745 XY= 0.3871 XZ= 0.3244 YZ= 0.1092 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0556 YYY= -2.4843 ZZZ= 2.2851 XYY= 1.9421 XXY= 1.9083 XXZ= -5.9881 XZZ= -2.6907 YZZ= 2.1103 YYZ= -1.1204 XYZ= -0.0687 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -827.5087 YYYY= -186.7689 ZZZZ= -76.6980 XXXY= -5.0263 XXXZ= 10.6533 YYYX= -0.7826 YYYZ= 1.5883 ZZZX= -1.0041 ZZZY= -0.3805 XXYY= -164.2060 XXZZ= -170.1490 YYZZ= -48.0560 XXYZ= 3.0772 YYXZ= -0.1132 ZZXY= 2.2406 N-N= 2.158011119621D+02 E-N=-9.696767795755D+02 KE= 2.312009254736D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058209783 -0.005950955 0.015325932 2 1 0.003494871 0.001039478 0.001290108 3 6 0.009631208 -0.007831473 -0.029488439 4 1 0.000001063 0.010294585 0.004162180 5 1 -0.006420841 -0.002653026 0.006162107 6 6 0.018362467 0.032547904 0.017383677 7 1 0.000943410 -0.003979027 0.016578853 8 1 0.002694524 -0.005170640 -0.002584286 9 6 0.019668949 -0.026846207 -0.000845371 10 1 -0.030759861 -0.005497878 -0.024659060 11 6 0.054100015 0.006327588 -0.001813819 12 1 -0.005657777 -0.000391241 0.000252030 13 1 -0.005350204 -0.001223756 -0.000970965 14 6 -0.016825368 0.018468296 0.007165645 15 1 0.027628875 0.032730727 -0.007115333 16 1 -0.013301547 -0.041864375 -0.000843259 ------------------------------------------------------------------- Cartesian Forces: Max 0.058209783 RMS 0.018904969 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 0.042869572 RMS 0.011934094 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-6.91049172D-02 EMin= 2.36824076D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07169286 RMS(Int)= 0.04671696 Iteration 2 RMS(Cart)= 0.05712286 RMS(Int)= 0.00492582 Iteration 3 RMS(Cart)= 0.00511924 RMS(Int)= 0.00014683 Iteration 4 RMS(Cart)= 0.00003055 RMS(Int)= 0.00014390 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00103 0.00000 0.00233 0.00233 2.02433 R2 2.91018 -0.00813 0.00000 -0.02295 -0.02295 2.88723 R3 2.56096 -0.04287 0.00000 -0.07046 -0.07046 2.49049 R4 2.02201 0.01100 0.00000 0.02493 0.02493 2.04694 R5 2.02201 0.00896 0.00000 0.02030 0.02030 2.04231 R6 2.91018 0.00770 0.00000 0.02174 0.02174 2.93191 R7 2.02201 0.01504 0.00000 0.03408 0.03408 2.05609 R8 2.02201 0.00562 0.00000 0.01272 0.01272 2.03473 R9 2.91018 -0.00159 0.00000 -0.00448 -0.00448 2.90570 R10 2.02201 0.00629 0.00000 0.01425 0.01425 2.03626 R11 2.56096 -0.00572 0.00000 -0.00940 -0.00940 2.55156 R12 2.02201 0.00208 0.00000 0.00472 0.00472 2.02672 R13 2.02201 0.00238 0.00000 0.00538 0.00538 2.02739 R14 2.02201 0.00557 0.00000 0.01262 0.01262 2.03463 R15 2.02201 0.00593 0.00000 0.01344 0.01344 2.03545 A1 2.09440 -0.01068 0.00000 -0.04032 -0.04032 2.05408 A2 2.09440 -0.00321 0.00000 -0.00771 -0.00771 2.08668 A3 2.09440 0.01389 0.00000 0.04803 0.04803 2.14242 A4 1.91063 -0.00248 0.00000 -0.00138 -0.00168 1.90895 A5 1.91063 -0.00602 0.00000 -0.02511 -0.02513 1.88550 A6 1.91063 0.01417 0.00000 0.05254 0.05245 1.96308 A7 1.91063 0.00085 0.00000 -0.00860 -0.00883 1.90180 A8 1.91063 -0.00384 0.00000 -0.00942 -0.00978 1.90085 A9 1.91063 -0.00268 0.00000 -0.00803 -0.00782 1.90282 A10 1.91063 -0.00389 0.00000 -0.01483 -0.01524 1.89540 A11 1.91063 0.00051 0.00000 0.00004 0.00007 1.91070 A12 1.91063 0.00425 0.00000 0.01738 0.01727 1.92791 A13 1.91063 -0.00082 0.00000 -0.01150 -0.01145 1.89918 A14 1.91063 0.00405 0.00000 0.03020 0.03025 1.94088 A15 1.91063 -0.00410 0.00000 -0.02129 -0.02118 1.88946 A16 2.09440 -0.01608 0.00000 -0.06229 -0.06237 2.03203 A17 2.09440 0.01742 0.00000 0.06026 0.06018 2.15457 A18 2.09440 -0.00134 0.00000 0.00204 0.00195 2.09635 A19 2.09440 0.00372 0.00000 0.01625 0.01625 2.11064 A20 2.09440 0.00321 0.00000 0.01403 0.01403 2.10842 A21 2.09440 -0.00694 0.00000 -0.03028 -0.03028 2.06412 A22 2.09836 0.00605 0.00000 0.02642 0.02641 2.12477 A23 2.09241 0.00405 0.00000 0.01768 0.01767 2.11008 A24 2.09241 -0.01010 0.00000 -0.04409 -0.04410 2.04831 D1 1.57080 0.00167 0.00000 0.00801 0.00806 1.57885 D2 -2.61799 -0.00249 0.00000 -0.01875 -0.01856 -2.63656 D3 -0.52360 -0.00078 0.00000 -0.01179 -0.01203 -0.53563 D4 -1.57080 0.00164 0.00000 0.00768 0.00773 -1.56307 D5 0.52360 -0.00252 0.00000 -0.01908 -0.01889 0.50471 D6 2.61799 -0.00081 0.00000 -0.01212 -0.01235 2.60564 D7 0.00000 -0.00030 0.00000 -0.00312 -0.00312 -0.00312 D8 -3.14159 -0.00042 0.00000 -0.00444 -0.00444 3.13715 D9 3.14159 -0.00027 0.00000 -0.00279 -0.00279 3.13880 D10 0.00000 -0.00040 0.00000 -0.00411 -0.00411 -0.00411 D11 3.14159 0.00475 0.00000 0.04102 0.04092 -3.10067 D12 -1.04720 0.00168 0.00000 0.01788 0.01790 -1.02930 D13 1.04720 -0.00043 0.00000 0.00247 0.00252 1.04972 D14 1.04720 0.00146 0.00000 0.01630 0.01621 1.06341 D15 3.14159 -0.00162 0.00000 -0.00684 -0.00681 3.13478 D16 -1.04720 -0.00372 0.00000 -0.02225 -0.02218 -1.06938 D17 -1.04720 0.00442 0.00000 0.03752 0.03744 -1.00976 D18 1.04720 0.00134 0.00000 0.01438 0.01442 1.06162 D19 3.14159 -0.00076 0.00000 -0.00102 -0.00095 3.14064 D20 0.52360 0.00155 0.00000 0.02637 0.02642 0.55002 D21 -2.61799 -0.00039 0.00000 0.00250 0.00289 -2.61510 D22 -1.57080 0.00123 0.00000 0.01539 0.01497 -1.55582 D23 1.57080 -0.00070 0.00000 -0.00847 -0.00855 1.56224 D24 2.61799 0.00227 0.00000 0.02402 0.02388 2.64188 D25 -0.52360 0.00033 0.00000 0.00016 0.00036 -0.52324 D26 2.12089 0.03793 0.00000 0.39729 0.39753 2.51842 D27 -1.02070 0.03863 0.00000 0.40458 0.40483 -0.61588 D28 -1.02070 0.03599 0.00000 0.37342 0.37318 -0.64753 D29 2.12089 0.03669 0.00000 0.38071 0.38047 2.50136 Item Value Threshold Converged? Maximum Force 0.042870 0.000450 NO RMS Force 0.011934 0.000300 NO Maximum Displacement 0.536258 0.001800 NO RMS Displacement 0.121343 0.001200 NO Predicted change in Energy=-5.679074D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418175 0.030456 -0.455761 2 1 0 -0.796177 0.048080 -1.327739 3 6 0 -0.744201 0.227408 0.901190 4 1 0 -0.730937 1.282473 1.146073 5 1 0 -1.327452 -0.298228 1.643839 6 6 0 0.710069 -0.312672 0.925116 7 1 0 1.113430 -0.179029 1.926743 8 1 0 0.706757 -1.363283 0.689408 9 6 0 1.570365 0.413323 -0.122326 10 1 0 1.311141 1.438689 -0.328531 11 6 0 -2.716048 -0.157387 -0.586659 12 1 0 -3.159026 -0.290084 -1.554341 13 1 0 -3.357007 -0.182681 0.273304 14 6 0 2.619010 -0.159815 -0.750791 15 1 0 2.850081 0.056941 -1.779799 16 1 0 3.255410 -0.861151 -0.237671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071231 0.000000 3 C 1.527858 2.236735 0.000000 4 H 2.146093 2.765452 1.083193 0.000000 5 H 2.127107 3.038496 1.080741 1.761312 0.000000 6 C 2.560075 2.733912 1.551502 2.160974 2.160617 7 H 3.482705 3.780190 2.160496 2.479340 2.460112 8 H 2.787339 2.884379 2.163429 3.045576 2.486621 9 C 3.031359 2.680848 2.537590 2.767715 3.467418 10 H 3.073837 2.715327 2.683998 2.523677 3.724151 11 C 1.317913 2.068169 2.499989 3.002703 2.631189 12 H 2.083311 2.397657 3.482645 3.957371 3.685524 13 H 2.082314 3.028934 2.718302 3.131237 2.451695 14 C 4.052420 3.469812 3.766984 4.111014 4.618222 15 H 4.468981 3.674185 4.487274 4.783968 5.412876 16 H 4.762869 4.293053 4.298703 4.732952 4.985938 6 7 8 9 10 6 C 0.000000 7 H 1.088034 0.000000 8 H 1.076732 1.760351 0.000000 9 C 1.537632 2.181365 2.135664 0.000000 10 H 2.236109 2.782510 3.041796 1.077540 0.000000 11 C 3.748047 4.580673 3.846833 4.349098 4.339625 12 H 4.595445 5.512183 4.596787 4.991251 4.947086 13 H 4.121027 4.766412 4.252192 4.979030 4.978218 14 C 2.544815 3.071861 2.679407 1.350227 2.108089 15 H 3.468837 4.100012 3.564809 2.124123 2.526607 16 H 2.851606 3.120585 2.758123 2.115884 3.012922 11 12 13 14 15 11 C 0.000000 12 H 1.072496 0.000000 13 H 1.072849 1.841472 0.000000 14 C 5.337583 5.835098 6.063174 0.000000 15 H 5.696606 6.023340 6.542216 1.076678 0.000000 16 H 6.022905 6.573030 6.666743 1.077111 1.839931 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413723 -0.466789 0.036939 2 1 0 0.783749 -1.333018 0.054777 3 6 0 0.751698 0.896644 0.229609 4 1 0 0.738152 1.143729 1.284157 5 1 0 1.342959 1.632896 -0.296077 6 6 0 -0.700999 0.932770 -0.314014 7 1 0 -1.095516 1.938299 -0.183306 8 1 0 -0.697331 0.694960 -1.364149 9 6 0 -1.572554 -0.105336 0.411962 10 1 0 -1.317673 -0.311866 1.438350 11 6 0 2.710792 -0.609897 -0.147524 12 1 0 3.145231 -1.581843 -0.277257 13 1 0 3.359634 0.244129 -0.172961 14 6 0 -2.625522 -0.725340 -0.162464 15 1 0 -2.866496 -1.751765 0.055752 16 1 0 -3.255533 -0.207825 -0.866334 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3471484 1.7128909 1.5154539 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9655173862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003901 0.000459 0.002898 Ang= -0.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722791. 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) = -231.656062278 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004146618 -0.000776363 0.007637708 2 1 0.003238626 0.001154661 -0.000458717 3 6 0.003253852 -0.004652773 -0.011669443 4 1 -0.000015497 0.001550565 0.001644297 5 1 -0.000644503 0.001956160 0.003778043 6 6 0.012565460 0.017160207 0.008176176 7 1 -0.001266240 -0.001402918 0.000584506 8 1 0.000632741 -0.003069094 0.000904508 9 6 0.023756163 -0.017001439 -0.004068974 10 1 -0.015858776 -0.007731817 -0.017778353 11 6 0.006855788 0.000144714 -0.001262942 12 1 -0.003095950 0.000047843 0.000959600 13 1 -0.003686028 -0.000982551 -0.001129255 14 6 -0.023046146 0.014542055 0.013507484 15 1 0.016623357 0.019124899 0.009386147 16 1 -0.015166231 -0.020064148 -0.010210785 ------------------------------------------------------------------- Cartesian Forces: Max 0.023756163 RMS 0.009977391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028444284 RMS 0.006916677 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= -5.39D-02 DEPred=-5.68D-02 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 8.02D-01 DXNew= 5.0454D-01 2.4068D+00 Trust test= 9.50D-01 RLast= 8.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.01236 0.01255 Eigenvalues --- 0.02680 0.02681 0.02682 0.03188 0.04058 Eigenvalues --- 0.04339 0.05334 0.05404 0.08802 0.09162 Eigenvalues --- 0.12565 0.12736 0.15633 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16143 0.21336 0.21977 Eigenvalues --- 0.22002 0.22278 0.28307 0.28519 0.28818 Eigenvalues --- 0.36800 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37482 Eigenvalues --- 0.51073 0.59305 RFO step: Lambda=-2.12191707D-02 EMin= 2.36452377D-03 Quartic linear search produced a step of 1.17936. Iteration 1 RMS(Cart)= 0.08828431 RMS(Int)= 0.10000065 Iteration 2 RMS(Cart)= 0.05868762 RMS(Int)= 0.05120489 Iteration 3 RMS(Cart)= 0.05848900 RMS(Int)= 0.00581627 Iteration 4 RMS(Cart)= 0.00620379 RMS(Int)= 0.00018102 Iteration 5 RMS(Cart)= 0.00005840 RMS(Int)= 0.00017244 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02433 0.00227 0.00274 0.00893 0.01168 2.03601 R2 2.88723 -0.00468 -0.02706 -0.00221 -0.02927 2.85796 R3 2.49049 0.00018 -0.08310 0.08416 0.00106 2.49155 R4 2.04694 0.00188 0.02940 -0.02077 0.00863 2.05557 R5 2.04231 0.00199 0.02394 -0.01453 0.00941 2.05172 R6 2.93191 -0.00218 0.02564 -0.04198 -0.01634 2.91557 R7 2.05609 -0.00010 0.04019 -0.04227 -0.00208 2.05401 R8 2.03473 0.00279 0.01500 -0.00109 0.01391 2.04864 R9 2.90570 -0.00667 -0.00528 -0.03877 -0.04405 2.86165 R10 2.03626 -0.00014 0.01680 -0.01817 -0.00137 2.03489 R11 2.55156 -0.02844 -0.01108 -0.09238 -0.10347 2.44809 R12 2.02672 0.00041 0.00556 -0.00367 0.00190 2.02862 R13 2.02739 0.00132 0.00635 0.00025 0.00660 2.03399 R14 2.03463 -0.00155 0.01488 -0.02350 -0.00862 2.02601 R15 2.03545 -0.00076 0.01585 -0.02040 -0.00455 2.03089 A1 2.05408 -0.00499 -0.04755 0.00463 -0.04292 2.01116 A2 2.08668 0.00010 -0.00909 0.01691 0.00781 2.09450 A3 2.14242 0.00488 0.05664 -0.02154 0.03509 2.17751 A4 1.90895 0.00065 -0.00198 0.00974 0.00739 1.91634 A5 1.88550 0.00110 -0.02964 0.05805 0.02837 1.91387 A6 1.96308 -0.00013 0.06186 -0.06518 -0.00344 1.95964 A7 1.90180 -0.00134 -0.01042 -0.01394 -0.02477 1.87703 A8 1.90085 -0.00001 -0.01153 0.00600 -0.00598 1.89487 A9 1.90282 -0.00033 -0.00922 0.00639 -0.00269 1.90012 A10 1.89540 -0.00039 -0.01797 0.01179 -0.00668 1.88872 A11 1.91070 -0.00058 0.00008 -0.00366 -0.00377 1.90693 A12 1.92791 0.00096 0.02037 -0.01141 0.00877 1.93668 A13 1.89918 -0.00072 -0.01351 -0.00093 -0.01440 1.88478 A14 1.94088 0.00024 0.03567 -0.04161 -0.00582 1.93506 A15 1.88946 0.00045 -0.02497 0.04610 0.02122 1.91068 A16 2.03203 -0.00312 -0.07355 0.05503 -0.01877 2.01326 A17 2.15457 0.00420 0.07097 -0.04298 0.02774 2.18231 A18 2.09635 -0.00109 0.00230 -0.01082 -0.00876 2.08758 A19 2.11064 0.00179 0.01916 -0.00228 0.01688 2.12752 A20 2.10842 0.00289 0.01654 0.01316 0.02970 2.13812 A21 2.06412 -0.00468 -0.03571 -0.01087 -0.04658 2.01754 A22 2.12477 0.00049 0.03115 -0.03093 0.00020 2.12497 A23 2.11008 0.00199 0.02084 -0.00204 0.01879 2.12887 A24 2.04831 -0.00248 -0.05201 0.03299 -0.01903 2.02928 D1 1.57885 -0.00031 0.00950 -0.04544 -0.03586 1.54299 D2 -2.63656 -0.00092 -0.02189 -0.02322 -0.04488 -2.68143 D3 -0.53563 -0.00067 -0.01418 -0.01674 -0.03112 -0.56674 D4 -1.56307 -0.00020 0.00912 -0.03778 -0.02866 -1.59173 D5 0.50471 -0.00081 -0.02228 -0.01556 -0.03768 0.46703 D6 2.60564 -0.00056 -0.01457 -0.00908 -0.02392 2.58172 D7 -0.00312 -0.00029 -0.00368 -0.00441 -0.00803 -0.01116 D8 3.13715 -0.00028 -0.00524 -0.00105 -0.00624 3.13091 D9 3.13880 -0.00040 -0.00329 -0.01220 -0.01555 3.12325 D10 -0.00411 -0.00039 -0.00485 -0.00885 -0.01375 -0.01786 D11 -3.10067 0.00107 0.04826 -0.03319 0.01493 -3.08574 D12 -1.02930 -0.00036 0.02111 -0.02950 -0.00833 -1.03763 D13 1.04972 0.00042 0.00298 0.01796 0.02100 1.07073 D14 1.06341 0.00033 0.01912 -0.00703 0.01199 1.07539 D15 3.13478 -0.00110 -0.00803 -0.00334 -0.01127 3.12351 D16 -1.06938 -0.00032 -0.02616 0.04412 0.01806 -1.05133 D17 -1.00976 0.00215 0.04416 0.00259 0.04658 -0.96317 D18 1.06162 0.00072 0.01701 0.00628 0.02332 1.08494 D19 3.14064 0.00150 -0.00112 0.05374 0.05265 -3.08989 D20 0.55002 0.00100 0.03116 0.00549 0.03667 0.58668 D21 -2.61510 0.00099 0.00341 0.06586 0.06960 -2.54550 D22 -1.55582 0.00069 0.01766 0.02591 0.04309 -1.51273 D23 1.56224 0.00068 -0.01009 0.08627 0.07603 1.63827 D24 2.64188 0.00115 0.02817 0.02280 0.05095 2.69282 D25 -0.52324 0.00113 0.00042 0.08317 0.08388 -0.43936 D26 2.51842 0.02333 0.46883 0.11792 0.58698 3.10540 D27 -0.61588 0.02363 0.47744 0.11465 0.59231 -0.02356 D28 -0.64753 0.02330 0.44011 0.18123 0.62112 -0.02641 D29 2.50136 0.02359 0.44871 0.17796 0.62645 3.12781 Item Value Threshold Converged? Maximum Force 0.028444 0.000450 NO RMS Force 0.006917 0.000300 NO Maximum Displacement 0.808440 0.001800 NO RMS Displacement 0.191353 0.001200 NO Predicted change in Energy=-3.717202D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398352 0.002666 -0.432476 2 1 0 -0.745200 0.014672 -1.289250 3 6 0 -0.724355 0.265215 0.895702 4 1 0 -0.702315 1.334775 1.092615 5 1 0 -1.293698 -0.202725 1.692992 6 6 0 0.721710 -0.271281 0.933977 7 1 0 1.121495 -0.099752 1.930058 8 1 0 0.711116 -1.340787 0.757044 9 6 0 1.578630 0.405528 -0.115205 10 1 0 1.334426 1.434865 -0.316104 11 6 0 -2.687923 -0.222487 -0.589575 12 1 0 -3.121112 -0.387519 -1.557827 13 1 0 -3.374852 -0.252943 0.238502 14 6 0 2.543648 -0.162302 -0.766793 15 1 0 3.096425 0.358395 -1.523593 16 1 0 2.827601 -1.183279 -0.588013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077410 0.000000 3 C 1.512369 2.199368 0.000000 4 H 2.141235 2.723563 1.087759 0.000000 5 H 2.137932 3.040046 1.085722 1.753310 0.000000 6 C 2.537105 2.678868 1.542854 2.152308 2.154686 7 H 3.455674 3.723115 2.147151 2.466873 2.428984 8 H 2.769418 2.854022 2.158482 3.044508 2.488064 9 C 3.020824 2.632743 2.519000 2.743181 3.448162 10 H 3.087525 2.699779 2.659912 2.478472 3.691234 11 C 1.318472 2.078452 2.509880 3.032732 2.674765 12 H 2.094412 2.424634 3.491463 3.980166 3.733821 13 H 2.102879 3.052984 2.779484 3.223788 2.539540 14 C 3.959589 3.334786 3.691409 4.029257 4.558223 15 H 4.638976 3.864084 4.523277 4.714689 5.471239 16 H 4.391963 3.832979 4.112900 4.650314 4.811401 6 7 8 9 10 6 C 0.000000 7 H 1.086934 0.000000 8 H 1.084094 1.756286 0.000000 9 C 1.514321 2.155778 2.136121 0.000000 10 H 2.202058 2.728668 3.040461 1.076815 0.000000 11 C 3.734861 4.568947 3.823276 4.338537 4.359001 12 H 4.581472 5.499806 4.577479 4.979725 4.971396 13 H 4.155218 4.806450 4.259979 5.009558 5.033247 14 C 2.494785 3.049497 2.658773 1.295475 2.053358 15 H 3.474970 4.004741 3.711903 2.071106 2.391957 16 H 2.753720 3.228856 2.512667 2.075521 3.026249 11 12 13 14 15 11 C 0.000000 12 H 1.073500 0.000000 13 H 1.076341 1.819146 0.000000 14 C 5.234917 5.724156 6.003954 0.000000 15 H 5.887996 6.262214 6.734696 1.072117 0.000000 16 H 5.598583 6.079553 6.326063 1.074703 1.823276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393956 -0.446290 0.057393 2 1 0 0.730555 -1.293763 0.107405 3 6 0 0.731397 0.902158 0.230498 4 1 0 0.693378 1.161160 1.286287 5 1 0 1.318110 1.664651 -0.272655 6 6 0 -0.704708 0.924892 -0.332960 7 1 0 -1.095504 1.933549 -0.226584 8 1 0 -0.677896 0.685962 -1.390057 9 6 0 -1.585509 -0.073779 0.388157 10 1 0 -1.361381 -0.217126 1.431589 11 6 0 2.685236 -0.630227 -0.135296 12 1 0 3.109649 -1.611090 -0.236207 13 1 0 3.382381 0.187160 -0.201461 14 6 0 -2.548334 -0.746753 -0.158039 15 1 0 -3.118909 -1.465939 0.395721 16 1 0 -2.812610 -0.624568 -1.192552 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2702789 1.7576385 1.5551734 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9082944283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.019843 0.004460 -0.000140 Ang= 2.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722888. 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) = -231.688666989 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002800072 -0.000389352 -0.001081879 2 1 -0.002074157 0.000667625 0.000194405 3 6 -0.002773003 -0.002491737 0.002756544 4 1 -0.000032678 -0.000205412 -0.000600726 5 1 -0.000915384 0.002102994 -0.000432829 6 6 -0.001386954 0.000410147 -0.001371320 7 1 0.001899047 0.000773385 -0.001471084 8 1 0.000866365 -0.000484021 0.001429693 9 6 -0.019240844 0.012564004 0.016219198 10 1 0.000140674 0.000752100 0.000682207 11 6 0.001511365 -0.000495502 0.000232704 12 1 0.000878029 -0.000138638 -0.000465211 13 1 0.001719641 0.000309093 0.000143625 14 6 0.020079818 -0.013280502 -0.015379781 15 1 0.002502668 0.000581111 0.000478102 16 1 -0.000374513 -0.000675295 -0.001333647 ------------------------------------------------------------------- Cartesian Forces: Max 0.020079818 RMS 0.005914004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030571304 RMS 0.003977988 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.26D-02 DEPred=-3.72D-02 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 1.24D+00 DXNew= 8.4853D-01 3.7189D+00 Trust test= 8.77D-01 RLast= 1.24D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.01266 0.01275 Eigenvalues --- 0.02679 0.02681 0.02682 0.03520 0.04010 Eigenvalues --- 0.04312 0.05334 0.05391 0.08899 0.09138 Eigenvalues --- 0.12675 0.12751 0.15661 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16147 0.21279 0.21997 Eigenvalues --- 0.22036 0.22216 0.28304 0.28526 0.28869 Eigenvalues --- 0.36847 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37236 0.37482 Eigenvalues --- 0.51864 0.62689 RFO step: Lambda=-4.04019962D-03 EMin= 2.36202601D-03 Quartic linear search produced a step of 0.01152. Iteration 1 RMS(Cart)= 0.11178313 RMS(Int)= 0.00841664 Iteration 2 RMS(Cart)= 0.01012269 RMS(Int)= 0.00010349 Iteration 3 RMS(Cart)= 0.00005852 RMS(Int)= 0.00009507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03601 -0.00140 0.00013 -0.00315 -0.00302 2.03299 R2 2.85796 0.00121 -0.00034 0.00385 0.00352 2.86148 R3 2.49155 -0.00395 0.00001 -0.00289 -0.00287 2.48868 R4 2.05557 -0.00031 0.00010 -0.00188 -0.00178 2.05379 R5 2.05172 -0.00074 0.00011 -0.00268 -0.00258 2.04914 R6 2.91557 0.00396 -0.00019 0.01125 0.01106 2.92663 R7 2.05401 -0.00053 -0.00002 -0.00370 -0.00373 2.05028 R8 2.04864 0.00024 0.00016 0.00068 0.00084 2.04948 R9 2.86165 0.00127 -0.00051 0.00193 0.00142 2.86307 R10 2.03489 0.00056 -0.00002 0.00049 0.00048 2.03536 R11 2.44809 0.03057 -0.00119 0.05044 0.04925 2.49734 R12 2.02862 0.00009 0.00002 0.00005 0.00007 2.02869 R13 2.03399 -0.00100 0.00008 -0.00258 -0.00250 2.03149 R14 2.02601 0.00124 -0.00010 0.00194 0.00184 2.02785 R15 2.03089 0.00032 -0.00005 -0.00029 -0.00034 2.03055 A1 2.01116 0.00161 -0.00049 0.00961 0.00911 2.02027 A2 2.09450 -0.00117 0.00009 -0.00652 -0.00644 2.08806 A3 2.17751 -0.00044 0.00040 -0.00305 -0.00265 2.17486 A4 1.91634 -0.00027 0.00009 -0.00258 -0.00250 1.91384 A5 1.91387 -0.00094 0.00033 -0.00296 -0.00265 1.91122 A6 1.95964 0.00065 -0.00004 0.00057 0.00053 1.96017 A7 1.87703 -0.00041 -0.00029 -0.00782 -0.00813 1.86891 A8 1.89487 0.00003 -0.00007 0.00219 0.00212 1.89699 A9 1.90012 0.00091 -0.00003 0.01035 0.01031 1.91044 A10 1.88872 0.00072 -0.00008 0.00896 0.00916 1.89788 A11 1.90693 -0.00192 -0.00004 0.00006 -0.00035 1.90658 A12 1.93668 0.00548 0.00010 0.02709 0.02706 1.96374 A13 1.88478 0.00030 -0.00017 -0.00920 -0.00940 1.87538 A14 1.93506 -0.00436 -0.00007 -0.03948 -0.03954 1.89551 A15 1.91068 -0.00034 0.00024 0.01190 0.01181 1.92248 A16 2.01326 -0.00058 -0.00022 0.00022 -0.00010 2.01316 A17 2.18231 0.00051 0.00032 -0.00007 0.00015 2.18246 A18 2.08758 0.00007 -0.00010 0.00006 -0.00014 2.08744 A19 2.12752 -0.00034 0.00019 -0.00217 -0.00198 2.12554 A20 2.13812 -0.00130 0.00034 -0.00706 -0.00672 2.13141 A21 2.01754 0.00164 -0.00054 0.00923 0.00869 2.02623 A22 2.12497 0.00073 0.00000 0.00259 0.00252 2.12749 A23 2.12887 0.00026 0.00022 0.00153 0.00168 2.13055 A24 2.02928 -0.00098 -0.00022 -0.00389 -0.00418 2.02510 D1 1.54299 -0.00006 -0.00041 -0.08912 -0.08953 1.45346 D2 -2.68143 -0.00128 -0.00052 -0.10194 -0.10244 -2.78387 D3 -0.56674 -0.00035 -0.00036 -0.09048 -0.09083 -0.65758 D4 -1.59173 -0.00017 -0.00033 -0.09516 -0.09551 -1.68724 D5 0.46703 -0.00139 -0.00043 -0.10798 -0.10842 0.35862 D6 2.58172 -0.00045 -0.00028 -0.09653 -0.09681 2.48491 D7 -0.01116 0.00014 -0.00009 0.00284 0.00276 -0.00840 D8 3.13091 -0.00005 -0.00007 -0.00287 -0.00292 3.12799 D9 3.12325 0.00026 -0.00018 0.00921 0.00901 3.13227 D10 -0.01786 0.00008 -0.00016 0.00350 0.00333 -0.01453 D11 -3.08574 0.00006 0.00017 0.04768 0.04790 -3.03784 D12 -1.03763 -0.00024 -0.00010 0.04177 0.04163 -0.99600 D13 1.07073 0.00156 0.00024 0.07383 0.07406 1.14479 D14 1.07539 -0.00005 0.00014 0.04906 0.04925 1.12464 D15 3.12351 -0.00034 -0.00013 0.04315 0.04298 -3.11670 D16 -1.05133 0.00146 0.00021 0.07521 0.07541 -0.97592 D17 -0.96317 -0.00008 0.00054 0.05148 0.05207 -0.91110 D18 1.08494 -0.00037 0.00027 0.04557 0.04580 1.13074 D19 -3.08989 0.00143 0.00061 0.07763 0.07823 -3.01166 D20 0.58668 0.00158 0.00042 0.16996 0.17012 0.75681 D21 -2.54550 0.00100 0.00080 0.14297 0.14351 -2.40199 D22 -1.51273 -0.00007 0.00050 0.16696 0.16762 -1.34511 D23 1.63827 -0.00066 0.00088 0.13996 0.14100 1.77927 D24 2.69282 0.00246 0.00059 0.19512 0.19580 2.88862 D25 -0.43936 0.00188 0.00097 0.16812 0.16918 -0.27018 D26 3.10540 0.00215 0.00676 0.06163 0.06839 -3.10940 D27 -0.02356 0.00149 0.00682 0.03927 0.04609 0.02253 D28 -0.02641 0.00155 0.00715 0.03357 0.04072 0.01431 D29 3.12781 0.00088 0.00721 0.01121 0.01843 -3.13695 Item Value Threshold Converged? Maximum Force 0.030571 0.000450 NO RMS Force 0.003978 0.000300 NO Maximum Displacement 0.380926 0.001800 NO RMS Displacement 0.112017 0.001200 NO Predicted change in Energy=-2.564368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415327 0.013591 -0.446696 2 1 0 -0.786655 0.069548 -1.317910 3 6 0 -0.737675 0.312887 0.873947 4 1 0 -0.702313 1.387662 1.031366 5 1 0 -1.321905 -0.108656 1.684385 6 6 0 0.705736 -0.245204 0.933853 7 1 0 1.097120 -0.092885 1.934232 8 1 0 0.683341 -1.314264 0.752644 9 6 0 1.631338 0.432618 -0.055722 10 1 0 1.536004 1.503698 -0.117154 11 6 0 -2.687544 -0.299263 -0.580658 12 1 0 -3.123553 -0.494895 -1.541962 13 1 0 -3.348624 -0.378479 0.263356 14 6 0 2.526800 -0.187065 -0.804455 15 1 0 3.177785 0.347605 -1.469190 16 1 0 2.652715 -1.253856 -0.777982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075813 0.000000 3 C 1.514229 2.205867 0.000000 4 H 2.140357 2.695113 1.086817 0.000000 5 H 2.136628 3.054837 1.084358 1.746223 0.000000 6 C 2.543973 2.719694 1.548705 2.158323 2.166395 7 H 3.463026 3.761838 2.157621 2.499029 2.431944 8 H 2.757902 2.891888 2.163706 3.049283 2.518461 9 C 3.100100 2.751660 2.547713 2.745869 3.470244 10 H 3.322555 2.982171 2.751350 2.518456 3.743376 11 C 1.316950 2.071942 2.508504 3.063573 2.651740 12 H 2.091937 2.414516 3.490206 4.003553 3.715432 13 H 2.096552 3.043816 2.769091 3.272928 2.489924 14 C 3.963411 3.362807 3.704562 4.034498 4.583994 15 H 4.717387 3.977058 4.563148 4.731771 5.513657 16 H 4.273773 3.724538 4.083907 4.637625 4.813765 6 7 8 9 10 6 C 0.000000 7 H 1.084961 0.000000 8 H 1.084541 1.749037 0.000000 9 C 1.515071 2.126373 2.145635 0.000000 10 H 2.202866 2.636263 3.069933 1.077068 0.000000 11 C 3.716317 4.548730 3.764411 4.411797 4.615610 12 H 4.566778 5.482665 4.519848 5.067365 5.266490 13 H 4.111589 4.757944 4.167954 5.055662 5.248520 14 C 2.518208 3.090836 2.663358 1.321537 2.076714 15 H 3.498152 4.013288 3.731032 2.096811 2.420744 16 H 2.781814 3.335242 2.494974 2.099777 3.047596 11 12 13 14 15 11 C 0.000000 12 H 1.073537 0.000000 13 H 1.075017 1.823015 0.000000 14 C 5.220351 5.706590 5.974736 0.000000 15 H 5.967413 6.357827 6.791387 1.073091 0.000000 16 H 5.428494 5.875794 6.153595 1.074523 1.821577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408332 -0.451287 0.124329 2 1 0 0.767052 -1.301132 0.278923 3 6 0 0.738792 0.903692 0.217261 4 1 0 0.672133 1.207857 1.258516 5 1 0 1.346213 1.643394 -0.292360 6 6 0 -0.685716 0.898464 -0.390388 7 1 0 -1.068716 1.913576 -0.389682 8 1 0 -0.632501 0.571633 -1.423140 9 6 0 -1.644577 0.019516 0.386451 10 1 0 -1.583319 0.105302 1.458348 11 6 0 2.687811 -0.637843 -0.125648 12 1 0 3.117257 -1.620595 -0.173150 13 1 0 3.361850 0.181584 -0.298481 14 6 0 -2.529955 -0.799758 -0.153324 15 1 0 -3.205726 -1.379008 0.446114 16 1 0 -2.622359 -0.919319 -1.217169 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0720064 1.7418145 1.5443494 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8636007643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999419 0.033711 0.005076 0.000243 Ang= 3.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722916. 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) = -231.690962235 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000509884 -0.000290213 0.000421162 2 1 0.000143548 0.001148979 0.000222189 3 6 -0.000121462 -0.000704975 -0.000999701 4 1 0.000570861 0.000703224 -0.000777997 5 1 -0.000004462 0.000221169 0.000175202 6 6 -0.000088815 -0.000982952 -0.002221693 7 1 -0.000235660 0.000882007 0.001607077 8 1 0.000864876 0.000098145 -0.000001798 9 6 0.002938843 -0.003948352 -0.003053501 10 1 0.000933581 0.000229294 0.000706200 11 6 0.000808529 -0.000922574 0.000298781 12 1 0.000249736 0.000139291 -0.000073114 13 1 0.000225738 0.000181329 0.000138697 14 6 -0.004668415 0.002711894 0.003408534 15 1 -0.000385134 0.000638438 -0.000208825 16 1 -0.000721880 -0.000104705 0.000358784 ------------------------------------------------------------------- Cartesian Forces: Max 0.004668415 RMS 0.001397887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007451397 RMS 0.001098185 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.30D-03 DEPred=-2.56D-03 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 5.16D-01 DXNew= 1.4270D+00 1.5487D+00 Trust test= 8.95D-01 RLast= 5.16D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.00237 0.00252 0.01257 0.01282 Eigenvalues --- 0.02681 0.02682 0.02702 0.03561 0.03974 Eigenvalues --- 0.04179 0.05316 0.05356 0.09175 0.09186 Eigenvalues --- 0.12769 0.12981 0.15590 0.15996 0.16000 Eigenvalues --- 0.16000 0.16054 0.16196 0.21280 0.21996 Eigenvalues --- 0.22124 0.22409 0.28279 0.28523 0.29178 Eigenvalues --- 0.36946 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37282 0.37597 Eigenvalues --- 0.53248 0.72643 RFO step: Lambda=-1.74836941D-03 EMin= 1.99756497D-03 Quartic linear search produced a step of 0.17957. Iteration 1 RMS(Cart)= 0.14384327 RMS(Int)= 0.01117817 Iteration 2 RMS(Cart)= 0.01752320 RMS(Int)= 0.00013995 Iteration 3 RMS(Cart)= 0.00021529 RMS(Int)= 0.00001933 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03299 -0.00004 -0.00054 -0.00012 -0.00067 2.03233 R2 2.86148 -0.00134 0.00063 -0.00522 -0.00459 2.85689 R3 2.48868 -0.00113 -0.00052 -0.00408 -0.00460 2.48408 R4 2.05379 0.00060 -0.00032 0.00229 0.00197 2.05576 R5 2.04914 0.00005 -0.00046 0.00063 0.00016 2.04930 R6 2.92663 -0.00108 0.00199 -0.00325 -0.00126 2.92537 R7 2.05028 0.00152 -0.00067 0.00525 0.00458 2.05486 R8 2.04948 -0.00011 0.00015 -0.00013 0.00002 2.04951 R9 2.86307 -0.00217 0.00025 -0.00750 -0.00724 2.85583 R10 2.03536 0.00011 0.00009 0.00070 0.00078 2.03615 R11 2.49734 -0.00745 0.00884 -0.01412 -0.00528 2.49207 R12 2.02869 -0.00006 0.00001 -0.00006 -0.00005 2.02864 R13 2.03149 -0.00004 -0.00045 -0.00001 -0.00046 2.03103 R14 2.02785 0.00021 0.00033 0.00102 0.00135 2.02919 R15 2.03055 0.00003 -0.00006 0.00051 0.00044 2.03100 A1 2.02027 -0.00056 0.00164 -0.00432 -0.00269 2.01758 A2 2.08806 0.00050 -0.00116 0.00303 0.00187 2.08993 A3 2.17486 0.00006 -0.00048 0.00129 0.00081 2.17567 A4 1.91384 -0.00003 -0.00045 -0.00244 -0.00289 1.91095 A5 1.91122 0.00058 -0.00048 0.00236 0.00188 1.91310 A6 1.96017 -0.00099 0.00009 -0.00444 -0.00435 1.95581 A7 1.86891 0.00011 -0.00146 0.00512 0.00366 1.87257 A8 1.89699 0.00047 0.00038 0.00178 0.00215 1.89914 A9 1.91044 -0.00008 0.00185 -0.00193 -0.00008 1.91036 A10 1.89788 0.00010 0.00165 -0.00008 0.00161 1.89949 A11 1.90658 0.00070 -0.00006 0.00249 0.00235 1.90893 A12 1.96374 -0.00151 0.00486 -0.00823 -0.00339 1.96035 A13 1.87538 -0.00007 -0.00169 0.00361 0.00192 1.87729 A14 1.89551 0.00081 -0.00710 0.00734 0.00024 1.89576 A15 1.92248 0.00004 0.00212 -0.00453 -0.00246 1.92002 A16 2.01316 0.00045 -0.00002 0.00088 0.00085 2.01401 A17 2.18246 -0.00053 0.00003 -0.00106 -0.00106 2.18140 A18 2.08744 0.00008 -0.00003 0.00025 0.00021 2.08765 A19 2.12554 -0.00017 -0.00036 -0.00080 -0.00116 2.12438 A20 2.13141 -0.00022 -0.00121 -0.00125 -0.00246 2.12895 A21 2.02623 0.00039 0.00156 0.00207 0.00363 2.02986 A22 2.12749 -0.00036 0.00045 -0.00151 -0.00110 2.12639 A23 2.13055 -0.00061 0.00030 -0.00360 -0.00334 2.12721 A24 2.02510 0.00097 -0.00075 0.00526 0.00447 2.02957 D1 1.45346 -0.00080 -0.01608 -0.15364 -0.16972 1.28375 D2 -2.78387 -0.00035 -0.01839 -0.14749 -0.16588 -2.94975 D3 -0.65758 -0.00071 -0.01631 -0.15126 -0.16758 -0.82516 D4 -1.68724 -0.00076 -0.01715 -0.15079 -0.16794 -1.85518 D5 0.35862 -0.00031 -0.01947 -0.14463 -0.16410 0.19451 D6 2.48491 -0.00067 -0.01738 -0.14841 -0.16580 2.31911 D7 -0.00840 -0.00005 0.00050 -0.00108 -0.00058 -0.00898 D8 3.12799 0.00012 -0.00053 0.00499 0.00447 3.13246 D9 3.13227 -0.00009 0.00162 -0.00404 -0.00243 3.12984 D10 -0.01453 0.00007 0.00060 0.00203 0.00263 -0.01190 D11 -3.03784 -0.00017 0.00860 0.00798 0.01659 -3.02126 D12 -0.99600 0.00020 0.00748 0.01365 0.02112 -0.97488 D13 1.14479 -0.00028 0.01330 0.00405 0.01735 1.16213 D14 1.12464 0.00019 0.00884 0.01272 0.02157 1.14621 D15 -3.11670 0.00055 0.00772 0.01839 0.02610 -3.09060 D16 -0.97592 0.00008 0.01354 0.00879 0.02233 -0.95359 D17 -0.91110 -0.00015 0.00935 0.00665 0.01601 -0.89510 D18 1.13074 0.00021 0.00822 0.01232 0.02054 1.15128 D19 -3.01166 -0.00027 0.01405 0.00272 0.01677 -2.99489 D20 0.75681 0.00066 0.03055 0.18859 0.21909 0.97590 D21 -2.40199 0.00076 0.02577 0.19337 0.21909 -2.18290 D22 -1.34511 0.00095 0.03010 0.18893 0.21905 -1.12606 D23 1.77927 0.00105 0.02532 0.19371 0.21906 1.99833 D24 2.88862 0.00054 0.03516 0.18282 0.21800 3.10662 D25 -0.27018 0.00064 0.03038 0.18760 0.21800 -0.05217 D26 -3.10940 -0.00035 0.01228 -0.01121 0.00107 -3.10833 D27 0.02253 0.00015 0.00828 0.00757 0.01584 0.03837 D28 0.01431 -0.00025 0.00731 -0.00623 0.00108 0.01539 D29 -3.13695 0.00025 0.00331 0.01254 0.01585 -3.12110 Item Value Threshold Converged? Maximum Force 0.007451 0.000450 NO RMS Force 0.001098 0.000300 NO Maximum Displacement 0.605265 0.001800 NO RMS Displacement 0.152275 0.001200 NO Predicted change in Energy=-1.198892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.376072 0.056217 -0.459073 2 1 0 -0.763506 0.228172 -1.326142 3 6 0 -0.731995 0.378710 0.870101 4 1 0 -0.675609 1.458055 0.993709 5 1 0 -1.347437 -0.006254 1.675740 6 6 0 0.694436 -0.211935 0.983492 7 1 0 1.059228 -0.056553 1.996006 8 1 0 0.655636 -1.281856 0.810234 9 6 0 1.661320 0.433535 0.017911 10 1 0 1.742048 1.505425 0.092091 11 6 0 -2.599155 -0.402749 -0.605266 12 1 0 -3.013563 -0.606146 -1.574452 13 1 0 -3.239272 -0.595292 0.236349 14 6 0 2.397273 -0.215998 -0.862752 15 1 0 3.091489 0.292030 -1.505423 16 1 0 2.332422 -1.282319 -0.980472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075460 0.000000 3 C 1.511801 2.201621 0.000000 4 H 2.136908 2.627174 1.087861 0.000000 5 H 2.135919 3.067120 1.084445 1.749491 0.000000 6 C 2.537696 2.766532 1.548039 2.160091 2.165815 7 H 3.459887 3.800013 2.160000 2.511633 2.428402 8 H 2.743978 2.976281 2.164852 3.051719 2.527560 9 C 3.097682 2.780005 2.541100 2.731860 3.463297 10 H 3.482335 3.149692 2.827662 2.580740 3.786559 11 C 1.314516 2.070587 2.504731 3.117586 2.631919 12 H 2.089060 2.412571 3.485877 4.040100 3.701297 13 H 2.092746 3.041198 2.763469 3.370786 2.449051 14 C 3.804627 3.225297 3.626124 3.961250 4.528883 15 H 4.594514 3.859690 4.502184 4.668651 5.469262 16 H 3.976992 3.462058 3.946427 4.522752 4.714357 6 7 8 9 10 6 C 0.000000 7 H 1.087383 0.000000 8 H 1.084553 1.752230 0.000000 9 C 1.511239 2.124985 2.140500 0.000000 10 H 2.200320 2.555564 3.076516 1.077482 0.000000 11 C 3.661735 4.502248 3.656519 4.386270 4.793065 12 H 4.521917 5.444066 4.427904 5.046888 5.463692 13 H 4.022343 4.675868 3.996376 5.012185 5.408083 14 C 2.511630 3.160424 2.639741 1.318744 2.074690 15 H 3.492069 4.063447 3.711167 2.094267 2.417720 16 H 2.772341 3.461639 2.453210 2.095543 3.044741 11 12 13 14 15 11 C 0.000000 12 H 1.073511 0.000000 13 H 1.074774 1.824846 0.000000 14 C 5.006542 5.471369 5.755217 0.000000 15 H 5.803140 6.171154 6.625680 1.073804 0.000000 16 H 5.023433 5.421216 5.744252 1.074758 1.824919 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371969 -0.431436 0.219061 2 1 0 0.747718 -1.247307 0.537305 3 6 0 0.719497 0.932288 0.227940 4 1 0 0.611920 1.276486 1.254292 5 1 0 1.356559 1.643956 -0.285578 6 6 0 -0.676358 0.913334 -0.441129 7 1 0 -1.043356 1.934132 -0.516545 8 1 0 -0.587036 0.522422 -1.448832 9 6 0 -1.677730 0.097297 0.343205 10 1 0 -1.809498 0.391468 1.371344 11 6 0 2.614974 -0.663060 -0.140439 12 1 0 3.034043 -1.651153 -0.118536 13 1 0 3.267612 0.123791 -0.472205 14 6 0 -2.385828 -0.902685 -0.144358 15 1 0 -3.106707 -1.429847 0.451870 16 1 0 -2.270394 -1.238380 -1.158798 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4545901 1.8416798 1.6029704 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8693903337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999563 0.028562 0.006259 -0.004401 Ang= 3.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723047. 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) = -231.692226106 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002237423 0.001377632 0.000615757 2 1 0.000187665 0.000661820 0.000265407 3 6 -0.001336132 0.000129624 -0.000837772 4 1 0.000536594 -0.000147712 -0.000370076 5 1 -0.000083684 0.000225245 0.000052448 6 6 0.001334897 -0.001167701 -0.000865735 7 1 -0.000750834 0.000405173 -0.000065037 8 1 0.000034608 0.000283575 0.000107862 9 6 0.001903610 -0.001659542 -0.001000681 10 1 0.000512132 -0.000231807 0.000642106 11 6 -0.001828420 -0.001387760 0.000023193 12 1 -0.000030217 -0.000226816 0.000088780 13 1 -0.000210388 0.000053613 -0.000050225 14 6 -0.002386544 0.001528165 0.000707709 15 1 -0.000736342 0.000077581 -0.000243946 16 1 0.000615634 0.000078910 0.000930209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002386544 RMS 0.000906402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003159884 RMS 0.000608504 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 Update second derivatives using D2CorX and points 4 5 DE= -1.26D-03 DEPred=-1.20D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.77D-01 DXNew= 2.4000D+00 2.0314D+00 Trust test= 1.05D+00 RLast= 6.77D-01 DXMaxT set to 2.03D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00248 0.00267 0.01267 0.01299 Eigenvalues --- 0.02680 0.02681 0.02739 0.03689 0.04005 Eigenvalues --- 0.04307 0.05320 0.05340 0.09136 0.09192 Eigenvalues --- 0.12747 0.12939 0.15640 0.15989 0.16000 Eigenvalues --- 0.16000 0.16015 0.16171 0.21279 0.22000 Eigenvalues --- 0.22136 0.22330 0.28076 0.28524 0.29291 Eigenvalues --- 0.36985 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37279 0.37705 Eigenvalues --- 0.54588 0.68813 RFO step: Lambda=-3.86623816D-04 EMin= 1.60744306D-03 Quartic linear search produced a step of 0.52555. Iteration 1 RMS(Cart)= 0.11388014 RMS(Int)= 0.00499316 Iteration 2 RMS(Cart)= 0.00735646 RMS(Int)= 0.00003868 Iteration 3 RMS(Cart)= 0.00002014 RMS(Int)= 0.00003512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03233 0.00000 -0.00035 -0.00027 -0.00062 2.03170 R2 2.85689 -0.00108 -0.00241 -0.00347 -0.00588 2.85101 R3 2.48408 0.00246 -0.00242 0.00660 0.00418 2.48825 R4 2.05576 -0.00016 0.00104 -0.00110 -0.00007 2.05569 R5 2.04930 0.00001 0.00009 0.00000 0.00009 2.04939 R6 2.92537 0.00076 -0.00066 0.00606 0.00540 2.93077 R7 2.05486 -0.00025 0.00241 -0.00187 0.00054 2.05540 R8 2.04951 -0.00030 0.00001 -0.00134 -0.00132 2.04818 R9 2.85583 -0.00081 -0.00381 -0.00025 -0.00406 2.85177 R10 2.03615 -0.00015 0.00041 -0.00045 -0.00003 2.03611 R11 2.49207 -0.00316 -0.00277 -0.00116 -0.00393 2.48814 R12 2.02864 -0.00003 -0.00003 -0.00003 -0.00006 2.02858 R13 2.03103 0.00008 -0.00024 0.00024 0.00000 2.03103 R14 2.02919 -0.00029 0.00071 -0.00094 -0.00023 2.02896 R15 2.03100 -0.00022 0.00023 -0.00055 -0.00032 2.03068 A1 2.01758 -0.00047 -0.00141 -0.00272 -0.00418 2.01340 A2 2.08993 0.00056 0.00098 0.00368 0.00460 2.09453 A3 2.17567 -0.00009 0.00043 -0.00092 -0.00055 2.17512 A4 1.91095 0.00008 -0.00152 0.00100 -0.00052 1.91042 A5 1.91310 0.00013 0.00099 -0.00106 -0.00007 1.91302 A6 1.95581 -0.00022 -0.00229 0.00102 -0.00127 1.95454 A7 1.87257 0.00009 0.00192 0.00148 0.00341 1.87598 A8 1.89914 -0.00004 0.00113 -0.00208 -0.00096 1.89818 A9 1.91036 -0.00003 -0.00004 -0.00034 -0.00038 1.90998 A10 1.89949 -0.00029 0.00085 -0.00656 -0.00571 1.89378 A11 1.90893 0.00016 0.00124 -0.00064 0.00060 1.90953 A12 1.96035 -0.00070 -0.00178 -0.00297 -0.00475 1.95559 A13 1.87729 0.00007 0.00101 0.00263 0.00363 1.88092 A14 1.89576 0.00053 0.00013 0.00431 0.00441 1.90017 A15 1.92002 0.00028 -0.00129 0.00339 0.00209 1.92211 A16 2.01401 -0.00014 0.00045 -0.00257 -0.00226 2.01175 A17 2.18140 0.00004 -0.00056 0.00143 0.00074 2.18214 A18 2.08765 0.00010 0.00011 0.00159 0.00156 2.08921 A19 2.12438 0.00006 -0.00061 0.00080 0.00019 2.12457 A20 2.12895 0.00014 -0.00129 0.00121 -0.00009 2.12886 A21 2.02986 -0.00020 0.00191 -0.00201 -0.00011 2.02975 A22 2.12639 -0.00005 -0.00058 0.00089 0.00026 2.12665 A23 2.12721 -0.00022 -0.00176 -0.00085 -0.00265 2.12456 A24 2.02957 0.00027 0.00235 0.00006 0.00236 2.03193 D1 1.28375 -0.00042 -0.08919 -0.08504 -0.17425 1.10950 D2 -2.94975 -0.00018 -0.08718 -0.08327 -0.17047 -3.12021 D3 -0.82516 -0.00027 -0.08807 -0.08376 -0.17185 -0.99701 D4 -1.85518 -0.00059 -0.08826 -0.10621 -0.19445 -2.04963 D5 0.19451 -0.00036 -0.08624 -0.10444 -0.19067 0.00385 D6 2.31911 -0.00045 -0.08714 -0.10493 -0.19206 2.12705 D7 -0.00898 0.00009 -0.00031 -0.00022 -0.00056 -0.00953 D8 3.13246 0.00002 0.00235 -0.00649 -0.00416 3.12830 D9 3.12984 0.00027 -0.00128 0.02176 0.02051 -3.13283 D10 -0.01190 0.00020 0.00138 0.01550 0.01690 0.00500 D11 -3.02126 0.00001 0.00872 0.01913 0.02785 -2.99341 D12 -0.97488 0.00001 0.01110 0.01818 0.02928 -0.94560 D13 1.16213 0.00000 0.00912 0.02004 0.02915 1.19128 D14 1.14621 0.00009 0.01133 0.01863 0.02997 1.17618 D15 -3.09060 0.00009 0.01372 0.01769 0.03140 -3.05919 D16 -0.95359 0.00007 0.01174 0.01954 0.03127 -0.92231 D17 -0.89510 0.00001 0.00841 0.01823 0.02665 -0.86845 D18 1.15128 0.00001 0.01079 0.01728 0.02808 1.17936 D19 -2.99489 0.00000 0.00881 0.01914 0.02794 -2.96695 D20 0.97590 -0.00003 0.11514 -0.01407 0.10108 1.07697 D21 -2.18290 0.00030 0.11514 0.01714 0.13226 -2.05064 D22 -1.12606 0.00043 0.11512 -0.00689 0.10826 -1.01780 D23 1.99833 0.00076 0.11513 0.02432 0.13945 2.13778 D24 3.10662 -0.00011 0.11457 -0.01451 0.10006 -3.07650 D25 -0.05217 0.00022 0.11457 0.01669 0.13125 0.07907 D26 -3.10833 -0.00078 0.00056 -0.03222 -0.03167 -3.14000 D27 0.03837 -0.00109 0.00833 -0.05588 -0.04757 -0.00919 D28 0.01539 -0.00044 0.00057 0.00018 0.00076 0.01615 D29 -3.12110 -0.00075 0.00833 -0.02348 -0.01513 -3.13623 Item Value Threshold Converged? Maximum Force 0.003160 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.371634 0.001800 NO RMS Displacement 0.113888 0.001200 NO Predicted change in Energy=-4.852855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362588 0.118904 -0.468383 2 1 0 -0.791132 0.401324 -1.334167 3 6 0 -0.726145 0.444279 0.860231 4 1 0 -0.625100 1.522873 0.959194 5 1 0 -1.367810 0.101938 1.664714 6 6 0 0.675360 -0.203456 1.006845 7 1 0 1.015461 -0.062498 2.030312 8 1 0 0.599931 -1.269659 0.827240 9 6 0 1.684489 0.411205 0.068118 10 1 0 1.871626 1.461677 0.217843 11 6 0 -2.523524 -0.485093 -0.613925 12 1 0 -2.929782 -0.701247 -1.583765 13 1 0 -3.115102 -0.791952 0.229290 14 6 0 2.311974 -0.232647 -0.893820 15 1 0 3.023163 0.256212 -1.532583 16 1 0 2.146421 -1.278818 -1.075087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075130 0.000000 3 C 1.508689 2.195780 0.000000 4 H 2.133774 2.558308 1.087827 0.000000 5 H 2.133171 3.068465 1.084493 1.751694 0.000000 6 C 2.536424 2.827843 1.550895 2.161869 2.168088 7 H 3.454200 3.846899 2.158496 2.520344 2.416751 8 H 2.730975 3.065765 2.167290 3.052268 2.540599 9 C 3.107725 2.845207 2.537655 2.713674 3.458511 10 H 3.568484 3.259350 2.862896 2.605184 3.799509 11 C 1.316727 2.075010 2.503486 3.179724 2.621541 12 H 2.091129 2.419046 3.484445 4.089609 3.692895 13 H 2.094687 3.044526 2.762873 3.477252 2.431565 14 C 3.715776 3.197670 3.572827 3.891261 4.494313 15 H 4.515106 3.822208 4.451768 4.595999 5.433889 16 H 3.825554 3.393998 3.868612 4.434986 4.665064 6 7 8 9 10 6 C 0.000000 7 H 1.087668 0.000000 8 H 1.083852 1.754219 0.000000 9 C 1.509092 2.126547 2.139588 0.000000 10 H 2.196871 2.518168 3.073885 1.077464 0.000000 11 C 3.597093 4.437904 3.528239 4.356135 4.878432 12 H 4.467226 5.388366 4.312181 5.025710 5.565747 13 H 3.913889 4.564793 3.793048 4.950721 5.472333 14 C 2.508363 3.203193 2.639798 1.316665 2.073749 15 H 3.488863 4.102032 3.710674 2.092442 2.417266 16 H 2.766742 3.521648 2.451645 2.092003 3.042613 11 12 13 14 15 11 C 0.000000 12 H 1.073479 0.000000 13 H 1.074773 1.824757 0.000000 14 C 4.850167 5.307694 5.570220 0.000000 15 H 5.670909 6.029668 6.471564 1.073681 0.000000 16 H 4.759313 5.134217 5.442615 1.074588 1.826006 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358370 -0.405748 0.307858 2 1 0 0.773333 -1.184954 0.762254 3 6 0 0.701408 0.951574 0.260730 4 1 0 0.537926 1.310456 1.274556 5 1 0 1.360130 1.657800 -0.232681 6 6 0 -0.660578 0.912034 -0.480016 7 1 0 -1.010392 1.933145 -0.614122 8 1 0 -0.523218 0.477608 -1.463450 9 6 0 -1.701624 0.136522 0.289507 10 1 0 -1.949531 0.536313 1.258856 11 6 0 2.552605 -0.676146 -0.176348 12 1 0 2.972703 -1.662649 -0.124518 13 1 0 3.159190 0.075514 -0.647728 14 6 0 -2.288806 -0.964026 -0.131939 15 1 0 -3.025757 -1.474804 0.458655 16 1 0 -2.062630 -1.393685 -1.090572 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0810001 1.9140978 1.6499825 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5238771010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.015528 0.004161 -0.003708 Ang= 1.89 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723133. 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) = -231.692638379 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319153 -0.000595377 -0.000116939 2 1 -0.000353913 0.000161598 -0.000266728 3 6 -0.001541990 0.000780058 -0.000112054 4 1 0.000273138 -0.000404117 0.000278591 5 1 0.000240173 0.000020893 0.000131921 6 6 0.001514816 -0.000645743 0.000872201 7 1 -0.000425621 -0.000057867 -0.000445896 8 1 -0.000416368 0.000113594 0.000103680 9 6 -0.000859286 0.000600135 -0.001119737 10 1 0.000410312 -0.000246209 0.000223164 11 6 0.000880331 -0.000005245 -0.000012507 12 1 -0.000073038 0.000010030 0.000034173 13 1 -0.000131245 0.000268263 0.000006916 14 6 0.000477747 -0.000041806 0.000635170 15 1 -0.000388605 -0.000044073 -0.000127001 16 1 0.000074395 0.000085864 -0.000084955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001541990 RMS 0.000509490 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 0.000816536 RMS 0.000262585 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 5 6 DE= -4.12D-04 DEPred=-4.85D-04 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 5.46D-01 DXNew= 3.4164D+00 1.6384D+00 Trust test= 8.50D-01 RLast= 5.46D-01 DXMaxT set to 2.03D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00253 0.00274 0.01273 0.01358 Eigenvalues --- 0.02674 0.02683 0.02779 0.03551 0.04024 Eigenvalues --- 0.04311 0.05329 0.05358 0.09070 0.09141 Eigenvalues --- 0.12732 0.12918 0.15645 0.15996 0.15999 Eigenvalues --- 0.16000 0.16089 0.16215 0.21300 0.21992 Eigenvalues --- 0.22177 0.22341 0.27982 0.28524 0.29274 Eigenvalues --- 0.36972 0.37219 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37281 0.37705 Eigenvalues --- 0.54921 0.68220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.30304516D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02855 -0.02855 Iteration 1 RMS(Cart)= 0.01998079 RMS(Int)= 0.00012326 Iteration 2 RMS(Cart)= 0.00017964 RMS(Int)= 0.00001016 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03170 0.00007 -0.00002 0.00009 0.00007 2.03177 R2 2.85101 0.00008 -0.00017 0.00016 -0.00001 2.85100 R3 2.48825 -0.00072 0.00012 -0.00100 -0.00089 2.48737 R4 2.05569 -0.00035 0.00000 -0.00108 -0.00108 2.05462 R5 2.04939 -0.00005 0.00000 -0.00020 -0.00020 2.04920 R6 2.93077 0.00045 0.00015 0.00223 0.00239 2.93315 R7 2.05540 -0.00056 0.00002 -0.00166 -0.00165 2.05375 R8 2.04818 -0.00010 -0.00004 -0.00042 -0.00045 2.04773 R9 2.85177 0.00025 -0.00012 0.00104 0.00092 2.85269 R10 2.03611 -0.00014 0.00000 -0.00039 -0.00039 2.03572 R11 2.48814 -0.00023 -0.00011 0.00038 0.00026 2.48840 R12 2.02858 -0.00001 0.00000 -0.00002 -0.00002 2.02856 R13 2.03103 0.00000 0.00000 -0.00003 -0.00003 2.03099 R14 2.02896 -0.00020 -0.00001 -0.00055 -0.00056 2.02840 R15 2.03068 -0.00008 -0.00001 -0.00024 -0.00025 2.03043 A1 2.01340 0.00049 -0.00012 0.00296 0.00284 2.01623 A2 2.09453 -0.00023 0.00013 -0.00147 -0.00135 2.09319 A3 2.17512 -0.00026 -0.00002 -0.00139 -0.00141 2.17371 A4 1.91042 0.00049 -0.00001 0.00353 0.00351 1.91393 A5 1.91302 0.00045 0.00000 0.00345 0.00344 1.91647 A6 1.95454 -0.00082 -0.00004 -0.00388 -0.00392 1.95062 A7 1.87598 -0.00011 0.00010 0.00025 0.00033 1.87631 A8 1.89818 -0.00005 -0.00003 -0.00233 -0.00236 1.89582 A9 1.90998 0.00006 -0.00001 -0.00089 -0.00090 1.90907 A10 1.89378 0.00006 -0.00016 -0.00047 -0.00063 1.89315 A11 1.90953 -0.00016 0.00002 -0.00372 -0.00370 1.90583 A12 1.95559 -0.00067 -0.00014 -0.00343 -0.00356 1.95203 A13 1.88092 -0.00003 0.00010 0.00111 0.00120 1.88212 A14 1.90017 0.00040 0.00013 0.00417 0.00429 1.90446 A15 1.92211 0.00042 0.00006 0.00252 0.00257 1.92468 A16 2.01175 0.00011 -0.00006 0.00059 0.00048 2.01223 A17 2.18214 -0.00001 0.00002 -0.00001 -0.00002 2.18212 A18 2.08921 -0.00009 0.00004 -0.00038 -0.00038 2.08883 A19 2.12457 0.00010 0.00001 0.00063 0.00062 2.12519 A20 2.12886 -0.00006 0.00000 -0.00049 -0.00050 2.12836 A21 2.02975 -0.00004 0.00000 -0.00011 -0.00013 2.02962 A22 2.12665 -0.00002 0.00001 0.00000 -0.00001 2.12665 A23 2.12456 0.00013 -0.00008 0.00073 0.00064 2.12519 A24 2.03193 -0.00011 0.00007 -0.00064 -0.00059 2.03134 D1 1.10950 -0.00030 -0.00498 -0.02348 -0.02847 1.08103 D2 -3.12021 0.00012 -0.00487 -0.01909 -0.02395 3.13902 D3 -0.99701 -0.00004 -0.00491 -0.02042 -0.02533 -1.02234 D4 -2.04963 -0.00021 -0.00555 -0.01696 -0.02252 -2.07215 D5 0.00385 0.00022 -0.00544 -0.01257 -0.01800 -0.01416 D6 2.12705 0.00006 -0.00548 -0.01390 -0.01938 2.10767 D7 -0.00953 0.00002 -0.00002 0.00283 0.00281 -0.00673 D8 3.12830 0.00031 -0.00012 0.01360 0.01348 -3.14141 D9 -3.13283 -0.00009 0.00059 -0.00402 -0.00343 -3.13626 D10 0.00500 0.00020 0.00048 0.00676 0.00725 0.01225 D11 -2.99341 0.00002 0.00080 -0.01538 -0.01458 -3.00799 D12 -0.94560 -0.00008 0.00084 -0.01640 -0.01556 -0.96116 D13 1.19128 -0.00010 0.00083 -0.01812 -0.01728 1.17400 D14 1.17618 -0.00003 0.00086 -0.01575 -0.01489 1.16129 D15 -3.05919 -0.00013 0.00090 -0.01677 -0.01588 -3.07507 D16 -0.92231 -0.00016 0.00089 -0.01849 -0.01760 -0.93991 D17 -0.86845 0.00009 0.00076 -0.01421 -0.01345 -0.88190 D18 1.17936 -0.00001 0.00080 -0.01523 -0.01443 1.16492 D19 -2.96695 -0.00003 0.00080 -0.01695 -0.01615 -2.98310 D20 1.07697 0.00022 0.00289 0.02141 0.02430 1.10128 D21 -2.05064 0.00001 0.00378 0.00514 0.00891 -2.04173 D22 -1.01780 0.00030 0.00309 0.02139 0.02449 -0.99331 D23 2.13778 0.00009 0.00398 0.00511 0.00909 2.14687 D24 -3.07650 -0.00014 0.00286 0.01609 0.01894 -3.05756 D25 0.07907 -0.00036 0.00375 -0.00019 0.00355 0.08262 D26 -3.14000 -0.00019 -0.00090 -0.00220 -0.00311 3.14008 D27 -0.00919 0.00013 -0.00136 0.00841 0.00704 -0.00215 D28 0.01615 -0.00042 0.00002 -0.01916 -0.01914 -0.00298 D29 -3.13623 -0.00010 -0.00043 -0.00855 -0.00898 3.13798 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.066097 0.001800 NO RMS Displacement 0.020036 0.001200 NO Predicted change in Energy=-2.896136D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353896 0.128405 -0.467594 2 1 0 -0.790189 0.436301 -1.329812 3 6 0 -0.727882 0.449653 0.866962 4 1 0 -0.625435 1.526853 0.973136 5 1 0 -1.371526 0.102727 1.667752 6 6 0 0.674519 -0.198674 1.015752 7 1 0 1.015899 -0.050184 2.036801 8 1 0 0.593762 -1.265635 0.844616 9 6 0 1.677915 0.409064 0.065658 10 1 0 1.882171 1.455534 0.219484 11 6 0 -2.502322 -0.495849 -0.622385 12 1 0 -2.904615 -0.706086 -1.595159 13 1 0 -3.092184 -0.817739 0.216393 14 6 0 2.293950 -0.240456 -0.900054 15 1 0 2.999021 0.243972 -1.548406 16 1 0 2.118057 -1.284845 -1.081089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075167 0.000000 3 C 1.508686 2.197697 0.000000 4 H 2.135887 2.553432 1.087257 0.000000 5 H 2.135573 3.071581 1.084389 1.751365 0.000000 6 C 2.534120 2.837293 1.552159 2.160819 2.168466 7 H 3.452508 3.851324 2.158503 2.512450 2.420615 8 H 2.731046 3.088695 2.165515 3.049745 2.532256 9 C 3.091117 2.835421 2.536059 2.716319 3.458270 10 H 3.564474 3.252792 2.871132 2.619383 3.809739 11 C 1.316258 2.073827 2.502152 3.187431 2.623303 12 H 2.091054 2.417903 3.483667 4.095951 3.694743 13 H 2.093961 3.043443 2.760334 3.486348 2.431947 14 C 3.691864 3.186629 3.567922 3.892946 4.488554 15 H 4.486579 3.800379 4.445910 4.597894 5.428195 16 H 3.798435 3.388525 3.860409 4.433084 4.653888 6 7 8 9 10 6 C 0.000000 7 H 1.086798 0.000000 8 H 1.083612 1.754088 0.000000 9 C 1.509578 2.129454 2.141677 0.000000 10 H 2.197469 2.514012 3.074988 1.077257 0.000000 11 C 3.586659 4.432580 3.511466 4.332049 4.872414 12 H 4.459207 5.384400 4.301655 5.000145 5.556874 13 H 3.900034 4.558439 3.765829 4.927637 5.469185 14 C 2.508907 3.208540 2.643011 1.316805 2.073477 15 H 3.489148 4.107677 3.713589 2.092314 2.416748 16 H 2.767727 3.529925 2.456051 2.092386 3.042500 11 12 13 14 15 11 C 0.000000 12 H 1.073466 0.000000 13 H 1.074755 1.824655 0.000000 14 C 4.811086 5.265459 5.530836 0.000000 15 H 5.627577 5.979775 6.429970 1.073385 0.000000 16 H 4.709653 5.081975 5.389644 1.074458 1.825312 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.349563 -0.400795 0.318306 2 1 0 0.771077 -1.168849 0.799381 3 6 0 0.702457 0.960875 0.261385 4 1 0 0.537101 1.329779 1.270689 5 1 0 1.363176 1.661095 -0.237656 6 6 0 -0.660132 0.919920 -0.480821 7 1 0 -1.012210 1.939864 -0.610756 8 1 0 -0.516858 0.490280 -1.465249 9 6 0 -1.694814 0.133831 0.287504 10 1 0 -1.960136 0.539510 1.249539 11 6 0 2.532829 -0.686371 -0.182558 12 1 0 2.949193 -1.673880 -0.120951 13 1 0 3.138300 0.055948 -0.669862 14 6 0 -2.269446 -0.973382 -0.134221 15 1 0 -2.999896 -1.492832 0.456346 16 1 0 -2.032490 -1.405377 -1.089047 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9767533 1.9373387 1.6631593 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7234215633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001060 0.000180 -0.000214 Ang= 0.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723147. 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) = -231.692654477 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138632 0.000359330 0.000120515 2 1 0.000024851 -0.000259469 0.000061607 3 6 -0.000345830 0.000333896 -0.000221708 4 1 -0.000028729 -0.000018560 0.000008449 5 1 0.000011759 -0.000104635 -0.000072098 6 6 0.000307054 -0.000237782 -0.000063465 7 1 0.000095759 0.000056631 -0.000118645 8 1 -0.000010367 -0.000018771 -0.000085959 9 6 0.000798038 -0.000423347 0.000396704 10 1 -0.000238736 0.000074226 -0.000236740 11 6 -0.000139986 0.000329633 -0.000008646 12 1 0.000030723 -0.000154709 0.000008041 13 1 0.000046728 -0.000210962 -0.000003482 14 6 -0.000523185 0.000272290 0.000186662 15 1 0.000092709 0.000004513 0.000035299 16 1 0.000017843 -0.000002285 -0.000006533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798038 RMS 0.000223906 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 0.000612055 RMS 0.000135332 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.61D-05 DEPred=-2.90D-05 R= 5.56D-01 TightC=F SS= 1.41D+00 RLast= 8.96D-02 DXNew= 3.4164D+00 2.6879D-01 Trust test= 5.56D-01 RLast= 8.96D-02 DXMaxT set to 2.03D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00266 0.00275 0.01266 0.01600 Eigenvalues --- 0.02622 0.02713 0.03085 0.03542 0.04230 Eigenvalues --- 0.04359 0.05344 0.05361 0.08843 0.09075 Eigenvalues --- 0.12702 0.12855 0.15656 0.15821 0.15997 Eigenvalues --- 0.16000 0.16010 0.16186 0.21221 0.21959 Eigenvalues --- 0.22150 0.22757 0.28318 0.28616 0.29174 Eigenvalues --- 0.36896 0.37176 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37244 0.37280 0.37532 Eigenvalues --- 0.54640 0.68368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.32571034D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68973 0.32250 -0.01223 Iteration 1 RMS(Cart)= 0.00561716 RMS(Int)= 0.00001309 Iteration 2 RMS(Cart)= 0.00001899 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03177 -0.00011 -0.00003 -0.00014 -0.00016 2.03161 R2 2.85100 -0.00010 -0.00007 -0.00006 -0.00013 2.85088 R3 2.48737 0.00007 0.00033 -0.00059 -0.00026 2.48711 R4 2.05462 -0.00002 0.00033 -0.00042 -0.00008 2.05453 R5 2.04920 -0.00003 0.00006 -0.00010 -0.00004 2.04916 R6 2.93315 0.00061 -0.00068 0.00212 0.00145 2.93460 R7 2.05375 -0.00007 0.00052 -0.00073 -0.00021 2.05354 R8 2.04773 0.00003 0.00012 -0.00005 0.00008 2.04781 R9 2.85269 -0.00017 -0.00033 0.00004 -0.00030 2.85239 R10 2.03572 -0.00001 0.00012 -0.00015 -0.00003 2.03569 R11 2.48840 -0.00049 -0.00013 -0.00068 -0.00081 2.48759 R12 2.02856 0.00001 0.00001 0.00002 0.00002 2.02858 R13 2.03099 0.00003 0.00001 0.00006 0.00007 2.03106 R14 2.02840 0.00004 0.00017 -0.00012 0.00005 2.02845 R15 2.03043 0.00000 0.00007 -0.00007 0.00000 2.03044 A1 2.01623 0.00006 -0.00093 0.00147 0.00054 2.01677 A2 2.09319 -0.00003 0.00047 -0.00090 -0.00043 2.09276 A3 2.17371 -0.00004 0.00043 -0.00062 -0.00019 2.17352 A4 1.91393 -0.00002 -0.00110 0.00214 0.00104 1.91498 A5 1.91647 -0.00017 -0.00107 0.00006 -0.00101 1.91546 A6 1.95062 0.00026 0.00120 -0.00077 0.00042 1.95105 A7 1.87631 0.00006 -0.00006 0.00026 0.00020 1.87651 A8 1.89582 -0.00004 0.00072 -0.00031 0.00041 1.89623 A9 1.90907 -0.00010 0.00027 -0.00134 -0.00107 1.90801 A10 1.89315 -0.00001 0.00013 -0.00013 0.00000 1.89315 A11 1.90583 -0.00006 0.00116 -0.00124 -0.00009 1.90574 A12 1.95203 0.00025 0.00105 -0.00063 0.00041 1.95244 A13 1.88212 0.00007 -0.00033 0.00075 0.00042 1.88254 A14 1.90446 -0.00021 -0.00128 0.00027 -0.00100 1.90346 A15 1.92468 -0.00005 -0.00077 0.00102 0.00025 1.92493 A16 2.01223 0.00004 -0.00018 0.00042 0.00025 2.01248 A17 2.18212 -0.00002 0.00002 -0.00010 -0.00008 2.18203 A18 2.08883 -0.00001 0.00014 -0.00032 -0.00018 2.08865 A19 2.12519 0.00003 -0.00019 0.00039 0.00020 2.12539 A20 2.12836 0.00003 0.00016 -0.00004 0.00012 2.12847 A21 2.02962 -0.00006 0.00004 -0.00033 -0.00029 2.02932 A22 2.12665 -0.00002 0.00000 -0.00013 -0.00012 2.12653 A23 2.12519 0.00003 -0.00023 0.00046 0.00024 2.12543 A24 2.03134 -0.00001 0.00021 -0.00033 -0.00012 2.03123 D1 1.08103 0.00013 0.00670 0.00114 0.00784 1.08887 D2 3.13902 0.00009 0.00535 0.00277 0.00811 -3.13605 D3 -1.02234 0.00002 0.00576 0.00059 0.00635 -1.01599 D4 -2.07215 -0.00001 0.00461 -0.00289 0.00172 -2.07042 D5 -0.01416 -0.00005 0.00325 -0.00126 0.00199 -0.01216 D6 2.10767 -0.00012 0.00366 -0.00343 0.00023 2.10790 D7 -0.00673 0.00006 -0.00088 0.00058 -0.00030 -0.00703 D8 -3.14141 -0.00025 -0.00423 -0.00271 -0.00694 3.13484 D9 -3.13626 0.00020 0.00131 0.00475 0.00607 -3.13019 D10 0.01225 -0.00011 -0.00204 0.00147 -0.00058 0.01167 D11 -3.00799 0.00005 0.00486 0.00156 0.00642 -3.00156 D12 -0.96116 0.00010 0.00519 0.00169 0.00688 -0.95428 D13 1.17400 0.00016 0.00572 0.00170 0.00741 1.18141 D14 1.16129 -0.00006 0.00499 -0.00041 0.00457 1.16586 D15 -3.07507 -0.00002 0.00531 -0.00028 0.00503 -3.07004 D16 -0.93991 0.00005 0.00584 -0.00027 0.00557 -0.93434 D17 -0.88190 -0.00006 0.00450 0.00020 0.00469 -0.87721 D18 1.16492 -0.00001 0.00482 0.00033 0.00515 1.17008 D19 -2.98310 0.00005 0.00535 0.00033 0.00569 -2.97741 D20 1.10128 -0.00014 -0.00630 -0.00400 -0.01030 1.09098 D21 -2.04173 0.00005 -0.00115 -0.00166 -0.00280 -2.04453 D22 -0.99331 -0.00015 -0.00627 -0.00362 -0.00989 -1.00320 D23 2.14687 0.00004 -0.00112 -0.00128 -0.00240 2.14447 D24 -3.05756 -0.00008 -0.00465 -0.00530 -0.00995 -3.06751 D25 0.08262 0.00011 0.00050 -0.00296 -0.00246 0.08017 D26 3.14008 -0.00002 0.00058 -0.00350 -0.00292 3.13716 D27 -0.00215 -0.00010 -0.00277 -0.00040 -0.00316 -0.00531 D28 -0.00298 0.00017 0.00595 -0.00107 0.00488 0.00189 D29 3.13798 0.00009 0.00260 0.00203 0.00463 -3.14057 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.016907 0.001800 NO RMS Displacement 0.005617 0.001200 NO Predicted change in Energy=-6.864305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356776 0.128360 -0.468164 2 1 0 -0.791397 0.427354 -1.332308 3 6 0 -0.727613 0.450714 0.864567 4 1 0 -0.623145 1.527746 0.970012 5 1 0 -1.370596 0.105121 1.666435 6 6 0 0.674132 -0.200966 1.012892 7 1 0 1.014437 -0.056748 2.034793 8 1 0 0.591679 -1.267124 0.837362 9 6 0 1.680492 0.408865 0.067537 10 1 0 1.879278 1.456602 0.219786 11 6 0 -2.507092 -0.492992 -0.619389 12 1 0 -2.909334 -0.709244 -1.590878 13 1 0 -3.096120 -0.811897 0.221162 14 6 0 2.299128 -0.238250 -0.897543 15 1 0 3.004349 0.248318 -1.544169 16 1 0 2.125823 -1.282820 -1.080038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075080 0.000000 3 C 1.508618 2.197925 0.000000 4 H 2.136550 2.557313 1.087212 0.000000 5 H 2.134770 3.071118 1.084368 1.751443 0.000000 6 C 2.535068 2.835935 1.552926 2.161762 2.168345 7 H 3.452783 3.851333 2.159094 2.515165 2.418733 8 H 2.729148 3.080847 2.166157 3.050359 2.533957 9 C 3.096878 2.840799 2.536923 2.715345 3.458015 10 H 3.565045 3.255894 2.867653 2.613430 3.805387 11 C 1.316121 2.073379 2.501849 3.187292 2.621899 12 H 2.091054 2.417514 3.483478 4.097431 3.693372 13 H 2.093936 3.043150 2.760069 3.485730 2.430467 14 C 3.699243 3.191142 3.569435 3.891810 4.489851 15 H 4.493505 3.805867 4.446405 4.595297 5.428501 16 H 3.807140 3.390944 3.863771 4.433825 4.657728 6 7 8 9 10 6 C 0.000000 7 H 1.086687 0.000000 8 H 1.083652 1.754302 0.000000 9 C 1.509420 2.128503 2.141748 0.000000 10 H 2.197480 2.516431 3.075384 1.077240 0.000000 11 C 3.587452 4.431270 3.510525 4.338326 4.872922 12 H 4.458610 5.382121 4.297054 5.006697 5.558795 13 H 3.900625 4.555896 3.766536 4.932532 5.468150 14 C 2.508339 3.206552 2.642699 1.316377 2.072974 15 H 3.488600 4.106311 3.713385 2.091882 2.416045 16 H 2.767340 3.527124 2.455660 2.092139 3.042163 11 12 13 14 15 11 C 0.000000 12 H 1.073478 0.000000 13 H 1.074793 1.824531 0.000000 14 C 4.820997 5.275474 5.539789 0.000000 15 H 5.637441 5.990889 6.438646 1.073411 0.000000 16 H 4.722280 5.093403 5.402182 1.074461 1.825270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352448 -0.401971 0.317792 2 1 0 0.772751 -1.174096 0.790626 3 6 0 0.702456 0.958325 0.262689 4 1 0 0.535444 1.326262 1.272025 5 1 0 1.362477 1.659858 -0.235384 6 6 0 -0.659484 0.916593 -0.482264 7 1 0 -1.010028 1.936435 -0.616165 8 1 0 -0.514913 0.483110 -1.464859 9 6 0 -1.697251 0.135646 0.286834 10 1 0 -1.956835 0.540056 1.250947 11 6 0 2.537225 -0.683517 -0.181417 12 1 0 2.953659 -1.671393 -0.126277 13 1 0 3.141741 0.061206 -0.666315 14 6 0 -2.274999 -0.970168 -0.132966 15 1 0 -3.005702 -1.487370 0.459306 16 1 0 -2.040964 -1.403511 -1.087905 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0044149 1.9310317 1.6600808 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6751667464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 -0.000014 0.000132 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723103. 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) = -231.692660750 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000313565 0.000015867 0.000078713 2 1 -0.000000008 0.000049394 0.000018571 3 6 -0.000184136 0.000170176 -0.000043919 4 1 0.000008771 -0.000022060 -0.000006324 5 1 -0.000015245 -0.000020755 -0.000018346 6 6 0.000196880 -0.000042778 -0.000023553 7 1 -0.000015577 0.000017377 0.000021195 8 1 0.000016222 0.000017322 -0.000031390 9 6 -0.000102044 -0.000023760 0.000122749 10 1 -0.000017574 0.000008387 0.000019020 11 6 -0.000158315 -0.000169024 -0.000000542 12 1 -0.000040605 0.000039524 0.000005171 13 1 -0.000043397 0.000013189 -0.000008944 14 6 -0.000097746 -0.000017323 -0.000188867 15 1 0.000090794 -0.000019203 0.000031323 16 1 0.000048414 -0.000016332 0.000025144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313565 RMS 0.000086818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267196 RMS 0.000050414 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -6.27D-06 DEPred=-6.86D-06 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 3.4164D+00 9.2808D-02 Trust test= 9.14D-01 RLast= 3.09D-02 DXMaxT set to 2.03D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00264 0.00272 0.01286 0.01687 Eigenvalues --- 0.02672 0.02821 0.03337 0.03542 0.04144 Eigenvalues --- 0.04422 0.05328 0.05366 0.08788 0.09081 Eigenvalues --- 0.12679 0.12990 0.15579 0.15912 0.15997 Eigenvalues --- 0.16001 0.16042 0.16185 0.21169 0.21861 Eigenvalues --- 0.22125 0.22766 0.26660 0.28558 0.29071 Eigenvalues --- 0.36850 0.37160 0.37228 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37245 0.37314 0.37594 Eigenvalues --- 0.56005 0.69081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.72274592D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.78953 0.13393 0.07886 -0.00232 Iteration 1 RMS(Cart)= 0.00128897 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03161 0.00000 0.00003 -0.00005 -0.00002 2.03159 R2 2.85088 -0.00010 0.00001 -0.00032 -0.00031 2.85057 R3 2.48711 0.00027 0.00013 0.00024 0.00037 2.48748 R4 2.05453 -0.00002 0.00010 -0.00016 -0.00006 2.05447 R5 2.04916 0.00000 0.00002 -0.00003 0.00000 2.04915 R6 2.93460 0.00014 -0.00048 0.00102 0.00054 2.93514 R7 2.05354 0.00002 0.00017 -0.00016 0.00001 2.05355 R8 2.04781 -0.00001 0.00002 -0.00004 -0.00002 2.04778 R9 2.85239 -0.00009 -0.00002 -0.00028 -0.00029 2.85210 R10 2.03569 0.00001 0.00004 -0.00003 0.00001 2.03570 R11 2.48759 0.00014 0.00014 -0.00006 0.00008 2.48767 R12 2.02858 0.00000 0.00000 0.00001 0.00001 2.02859 R13 2.03106 0.00001 -0.00001 0.00005 0.00004 2.03110 R14 2.02845 0.00003 0.00003 0.00004 0.00007 2.02852 R15 2.03044 0.00000 0.00002 -0.00001 0.00000 2.03044 A1 2.01677 -0.00003 -0.00034 0.00028 -0.00006 2.01671 A2 2.09276 0.00003 0.00020 -0.00007 0.00013 2.09289 A3 2.17352 -0.00001 0.00015 -0.00019 -0.00004 2.17348 A4 1.91498 0.00002 -0.00049 0.00073 0.00025 1.91522 A5 1.91546 -0.00001 -0.00005 -0.00019 -0.00024 1.91521 A6 1.95105 -0.00005 0.00021 -0.00043 -0.00023 1.95082 A7 1.87651 0.00000 -0.00006 0.00027 0.00021 1.87673 A8 1.89623 0.00001 0.00009 -0.00001 0.00009 1.89632 A9 1.90801 0.00002 0.00029 -0.00035 -0.00006 1.90795 A10 1.89315 -0.00003 0.00004 -0.00016 -0.00013 1.89302 A11 1.90574 0.00002 0.00030 -0.00026 0.00005 1.90579 A12 1.95244 0.00001 0.00017 -0.00016 0.00002 1.95246 A13 1.88254 0.00001 -0.00017 0.00041 0.00023 1.88278 A14 1.90346 0.00002 -0.00011 0.00015 0.00004 1.90350 A15 1.92493 -0.00003 -0.00024 0.00004 -0.00020 1.92473 A16 2.01248 -0.00004 -0.00009 -0.00005 -0.00014 2.01234 A17 2.18203 0.00003 0.00002 0.00007 0.00009 2.18212 A18 2.08865 0.00001 0.00007 -0.00002 0.00005 2.08870 A19 2.12539 0.00000 -0.00009 0.00012 0.00004 2.12542 A20 2.12847 0.00003 0.00001 0.00014 0.00016 2.12863 A21 2.02932 -0.00003 0.00007 -0.00027 -0.00020 2.02913 A22 2.12653 0.00001 0.00003 0.00000 0.00003 2.12656 A23 2.12543 0.00001 -0.00010 0.00016 0.00005 2.12548 A24 2.03123 -0.00002 0.00007 -0.00016 -0.00009 2.03114 D1 1.08887 -0.00003 0.00012 -0.00095 -0.00082 1.08805 D2 -3.13605 -0.00001 -0.00027 -0.00029 -0.00056 -3.13661 D3 -1.01599 -0.00002 0.00020 -0.00115 -0.00095 -1.01694 D4 -2.07042 0.00001 0.00091 0.00011 0.00102 -2.06940 D5 -0.01216 0.00003 0.00052 0.00077 0.00129 -0.01088 D6 2.10790 0.00002 0.00099 -0.00009 0.00090 2.10879 D7 -0.00703 -0.00003 -0.00015 0.00002 -0.00014 -0.00717 D8 3.13484 0.00005 0.00042 0.00100 0.00142 3.13626 D9 -3.13019 -0.00007 -0.00097 -0.00109 -0.00206 -3.13225 D10 0.01167 0.00001 -0.00039 -0.00010 -0.00050 0.01117 D11 -3.00156 0.00001 -0.00017 0.00058 0.00041 -3.00115 D12 -0.95428 0.00002 -0.00019 0.00083 0.00064 -0.95364 D13 1.18141 0.00000 -0.00017 0.00060 0.00043 1.18185 D14 1.16586 0.00001 0.00025 -0.00006 0.00019 1.16606 D15 -3.07004 0.00002 0.00023 0.00019 0.00042 -3.06961 D16 -0.93434 0.00000 0.00025 -0.00004 0.00021 -0.93413 D17 -0.87721 -0.00002 0.00010 -0.00019 -0.00008 -0.87729 D18 1.17008 0.00000 0.00009 0.00006 0.00015 1.17023 D19 -2.97741 -0.00003 0.00010 -0.00017 -0.00006 -2.97748 D20 1.09098 0.00000 0.00054 -0.00170 -0.00115 1.08982 D21 -2.04453 -0.00002 0.00022 -0.00144 -0.00123 -2.04576 D22 -1.00320 0.00001 0.00046 -0.00149 -0.00103 -1.00424 D23 2.14447 0.00000 0.00013 -0.00124 -0.00111 2.14337 D24 -3.06751 0.00000 0.00088 -0.00210 -0.00122 -3.06873 D25 0.08017 -0.00001 0.00055 -0.00185 -0.00130 0.07887 D26 3.13716 0.00009 0.00078 0.00156 0.00234 3.13949 D27 -0.00531 -0.00004 0.00002 -0.00142 -0.00140 -0.00672 D28 0.00189 0.00007 0.00044 0.00182 0.00226 0.00415 D29 -3.14057 -0.00005 -0.00032 -0.00116 -0.00148 3.14113 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.005353 0.001800 NO RMS Displacement 0.001289 0.001200 NO Predicted change in Energy=-6.269169D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357059 0.127803 -0.468068 2 1 0 -0.792257 0.427499 -1.332335 3 6 0 -0.727786 0.450565 0.864329 4 1 0 -0.623478 1.527581 0.969769 5 1 0 -1.370564 0.104638 1.666215 6 6 0 0.674312 -0.201120 1.012289 7 1 0 1.014672 -0.057011 2.034191 8 1 0 0.592029 -1.267209 0.836329 9 6 0 1.680356 0.408954 0.067004 10 1 0 1.878144 1.456941 0.218858 11 6 0 -2.507946 -0.493008 -0.618893 12 1 0 -2.911264 -0.708002 -1.590219 13 1 0 -3.097075 -0.811458 0.221783 14 6 0 2.299949 -0.238124 -0.897544 15 1 0 3.006555 0.248241 -1.542870 16 1 0 2.128655 -1.283247 -1.078781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075070 0.000000 3 C 1.508456 2.197731 0.000000 4 H 2.136561 2.557020 1.087180 0.000000 5 H 2.134451 3.070827 1.084366 1.751553 0.000000 6 C 2.534978 2.836062 1.553211 2.162053 2.168554 7 H 3.452617 3.851395 2.159252 2.515445 2.418861 8 H 2.728819 3.080810 2.166436 3.050592 2.534255 9 C 3.096972 2.841181 2.537047 2.715504 3.458063 10 H 3.564409 3.255302 2.867106 2.612847 3.804953 11 C 1.316319 2.073625 2.501848 3.187137 2.621552 12 H 2.091256 2.417862 3.483484 4.096991 3.693034 13 H 2.094222 3.043433 2.760272 3.485580 2.430320 14 C 3.700278 3.192779 3.570108 3.892428 4.490324 15 H 4.495646 3.808863 4.447566 4.596434 5.429366 16 H 3.809755 3.394506 3.865364 4.435262 4.658944 6 7 8 9 10 6 C 0.000000 7 H 1.086691 0.000000 8 H 1.083641 1.754446 0.000000 9 C 1.509264 2.128400 2.141457 0.000000 10 H 2.197251 2.516560 3.075119 1.077245 0.000000 11 C 3.587857 4.431454 3.510969 4.338878 4.872567 12 H 4.459410 5.382668 4.298129 5.007690 5.558612 13 H 3.901382 4.556367 3.767608 4.933276 5.467947 14 C 2.508291 3.206214 2.642408 1.316419 2.073046 15 H 3.488569 4.105623 3.713100 2.091967 2.416185 16 H 2.767433 3.526359 2.455427 2.092209 3.042245 11 12 13 14 15 11 C 0.000000 12 H 1.073482 0.000000 13 H 1.074811 1.824440 0.000000 14 C 4.822703 5.278004 5.541613 0.000000 15 H 5.640293 5.994767 6.441371 1.073447 0.000000 16 H 4.725891 5.098359 5.405766 1.074463 1.825251 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352642 -0.402162 0.317261 2 1 0 0.773351 -1.174124 0.790835 3 6 0 0.702764 0.958028 0.262661 4 1 0 0.535998 1.325975 1.272000 5 1 0 1.362719 1.659380 -0.235751 6 6 0 -0.659548 0.916194 -0.482202 7 1 0 -1.009958 1.936075 -0.616190 8 1 0 -0.515246 0.482297 -1.464642 9 6 0 -1.697142 0.135557 0.287138 10 1 0 -1.955652 0.539695 1.251659 11 6 0 2.537897 -0.683385 -0.181519 12 1 0 2.955154 -1.670849 -0.125165 13 1 0 3.142615 0.061472 -0.666001 14 6 0 -2.276057 -0.969636 -0.132819 15 1 0 -3.008217 -1.485528 0.458861 16 1 0 -2.044097 -1.401960 -1.088727 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0088433 1.9299508 1.6595260 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6631288837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000038 0.000062 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723103. 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) = -231.692661136 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025262 0.000051375 -0.000002847 2 1 0.000010872 -0.000015567 -0.000006714 3 6 -0.000039645 -0.000044244 0.000018106 4 1 0.000009198 -0.000013676 -0.000017109 5 1 0.000006071 0.000003153 0.000010004 6 6 0.000043629 0.000008418 -0.000007966 7 1 -0.000003631 0.000002135 0.000015635 8 1 -0.000012394 0.000010579 0.000005339 9 6 -0.000081524 0.000026480 0.000015479 10 1 0.000004019 0.000007019 0.000005907 11 6 0.000002546 0.000019651 0.000002964 12 1 0.000010282 -0.000013950 -0.000001589 13 1 0.000006402 -0.000003237 -0.000001438 14 6 0.000125893 -0.000051817 0.000022346 15 1 -0.000025409 0.000006431 -0.000029549 16 1 -0.000031048 0.000007249 -0.000028570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125893 RMS 0.000029483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077638 RMS 0.000015145 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.87D-07 DEPred=-6.27D-07 R= 6.17D-01 Trust test= 6.17D-01 RLast= 6.09D-03 DXMaxT set to 2.03D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00267 0.00277 0.01328 0.01679 Eigenvalues --- 0.02670 0.03076 0.03523 0.04078 0.04417 Eigenvalues --- 0.04774 0.05237 0.05360 0.08625 0.09084 Eigenvalues --- 0.12720 0.13014 0.15511 0.15902 0.15996 Eigenvalues --- 0.16002 0.16037 0.16188 0.21082 0.21450 Eigenvalues --- 0.22151 0.22554 0.25768 0.28558 0.29077 Eigenvalues --- 0.36807 0.37152 0.37220 0.37229 0.37230 Eigenvalues --- 0.37232 0.37235 0.37251 0.37355 0.37537 Eigenvalues --- 0.55151 0.69275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.51011962D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73911 0.24855 0.01571 -0.00602 0.00265 Iteration 1 RMS(Cart)= 0.00057494 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03159 0.00001 0.00001 0.00000 0.00001 2.03160 R2 2.85057 0.00000 0.00010 -0.00014 -0.00004 2.85052 R3 2.48748 -0.00002 -0.00011 0.00015 0.00004 2.48752 R4 2.05447 -0.00001 0.00001 -0.00005 -0.00003 2.05444 R5 2.04915 0.00000 0.00000 0.00000 0.00000 2.04916 R6 2.93514 0.00001 -0.00017 0.00025 0.00008 2.93523 R7 2.05355 0.00001 -0.00001 0.00004 0.00003 2.05358 R8 2.04778 -0.00001 0.00001 -0.00003 -0.00002 2.04776 R9 2.85210 0.00000 0.00009 -0.00013 -0.00003 2.85206 R10 2.03570 0.00001 0.00000 0.00002 0.00002 2.03572 R11 2.48767 0.00008 0.00000 0.00013 0.00013 2.48780 R12 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R13 2.03110 0.00000 -0.00001 0.00001 0.00000 2.03110 R14 2.02852 0.00000 -0.00002 0.00004 0.00002 2.02854 R15 2.03044 0.00000 0.00000 0.00001 0.00000 2.03044 A1 2.01671 0.00000 0.00003 -0.00005 -0.00002 2.01668 A2 2.09289 0.00000 -0.00005 0.00005 0.00001 2.09290 A3 2.17348 0.00000 0.00001 -0.00001 0.00000 2.17348 A4 1.91522 -0.00001 -0.00006 -0.00010 -0.00016 1.91506 A5 1.91521 0.00002 0.00009 0.00008 0.00017 1.91538 A6 1.95082 0.00000 0.00004 -0.00008 -0.00003 1.95079 A7 1.87673 0.00000 -0.00007 0.00014 0.00007 1.87680 A8 1.89632 -0.00001 -0.00003 -0.00011 -0.00015 1.89617 A9 1.90795 0.00000 0.00003 0.00007 0.00010 1.90805 A10 1.89302 0.00000 0.00005 -0.00007 -0.00003 1.89299 A11 1.90579 -0.00001 -0.00003 -0.00006 -0.00008 1.90571 A12 1.95246 -0.00001 -0.00001 0.00000 -0.00001 1.95245 A13 1.88278 0.00000 -0.00007 0.00010 0.00003 1.88281 A14 1.90350 0.00001 0.00000 0.00007 0.00008 1.90358 A15 1.92473 0.00001 0.00005 -0.00004 0.00001 1.92474 A16 2.01234 -0.00001 0.00004 -0.00009 -0.00005 2.01229 A17 2.18212 0.00001 -0.00002 0.00008 0.00006 2.18218 A18 2.08870 0.00000 -0.00002 0.00001 0.00000 2.08870 A19 2.12542 0.00000 -0.00001 0.00000 -0.00001 2.12541 A20 2.12863 0.00000 -0.00004 0.00006 0.00002 2.12865 A21 2.02913 0.00000 0.00005 -0.00006 -0.00001 2.02912 A22 2.12656 0.00001 -0.00001 0.00004 0.00003 2.12659 A23 2.12548 0.00000 -0.00001 0.00001 0.00000 2.12548 A24 2.03114 0.00000 0.00002 -0.00004 -0.00003 2.03111 D1 1.08805 0.00000 0.00048 0.00020 0.00068 1.08873 D2 -3.13661 0.00001 0.00042 0.00036 0.00078 -3.13584 D3 -1.01694 0.00002 0.00054 0.00045 0.00099 -1.01595 D4 -2.06940 -0.00001 0.00015 -0.00012 0.00003 -2.06937 D5 -0.01088 -0.00001 0.00009 0.00004 0.00013 -0.01075 D6 2.10879 0.00000 0.00021 0.00014 0.00035 2.10914 D7 -0.00717 0.00001 0.00005 -0.00013 -0.00008 -0.00724 D8 3.13626 -0.00001 -0.00023 -0.00019 -0.00042 3.13584 D9 -3.13225 0.00002 0.00040 0.00020 0.00060 -3.13166 D10 0.01117 0.00000 0.00012 0.00014 0.00026 0.01143 D11 -3.00115 -0.00001 -0.00031 -0.00039 -0.00069 -3.00185 D12 -0.95364 -0.00002 -0.00038 -0.00034 -0.00072 -0.95436 D13 1.18185 -0.00002 -0.00034 -0.00043 -0.00077 1.18108 D14 1.16606 0.00001 -0.00024 -0.00014 -0.00037 1.16568 D15 -3.06961 0.00000 -0.00031 -0.00009 -0.00040 -3.07001 D16 -0.93413 0.00000 -0.00027 -0.00018 -0.00045 -0.93458 D17 -0.87729 0.00001 -0.00015 -0.00028 -0.00043 -0.87772 D18 1.17023 0.00000 -0.00023 -0.00023 -0.00046 1.16977 D19 -2.97748 0.00000 -0.00018 -0.00033 -0.00051 -2.97798 D20 1.08982 0.00001 0.00024 0.00014 0.00038 1.09021 D21 -2.04576 0.00000 0.00003 0.00019 0.00022 -2.04554 D22 -1.00424 0.00001 0.00019 0.00018 0.00037 -1.00386 D23 2.14337 0.00000 -0.00002 0.00023 0.00021 2.14357 D24 -3.06873 0.00000 0.00024 0.00004 0.00028 -3.06845 D25 0.07887 -0.00001 0.00003 0.00008 0.00012 0.07899 D26 3.13949 -0.00003 -0.00050 -0.00005 -0.00055 3.13894 D27 -0.00672 0.00004 0.00056 0.00030 0.00085 -0.00586 D28 0.00415 -0.00004 -0.00072 0.00000 -0.00072 0.00343 D29 3.14113 0.00004 0.00034 0.00034 0.00068 -3.14137 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001630 0.001800 YES RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-9.394616D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0751 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5085 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3163 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0872 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0844 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5532 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5093 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0772 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3164 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.0735 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0748 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5487 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.9138 -DE/DX = 0.0 ! ! A3 A(3,1,11) 124.5313 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.7342 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.7336 -DE/DX = 0.0 ! ! A6 A(1,3,6) 111.7739 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.5286 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.6509 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.3176 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.462 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.1938 -DE/DX = 0.0 ! ! A12 A(3,6,9) 111.8677 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.8752 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.0625 -DE/DX = 0.0 ! ! A15 A(8,6,9) 110.2786 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.2988 -DE/DX = 0.0 ! ! A17 A(6,9,14) 125.0264 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.674 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.7777 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.9617 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2605 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8427 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.7813 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3756 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 62.3407 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.7146 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -58.2664 -DE/DX = 0.0 ! ! D4 D(11,1,3,4) -118.5679 -DE/DX = 0.0 ! ! D5 D(11,1,3,5) -0.6233 -DE/DX = 0.0 ! ! D6 D(11,1,3,6) 120.825 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -0.4105 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 179.6945 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -179.4648 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 0.6402 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -171.9533 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -54.6393 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) 67.7149 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 66.81 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) -175.876 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) -53.5217 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) -50.265 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) 67.049 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) -170.5968 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) 62.4423 -DE/DX = 0.0 ! ! D21 D(3,6,9,14) -117.2135 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) -57.5384 -DE/DX = 0.0 ! ! D23 D(7,6,9,14) 122.8058 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) -175.8254 -DE/DX = 0.0 ! ! D25 D(8,6,9,14) 4.5189 -DE/DX = 0.0 ! ! D26 D(6,9,14,15) 179.8796 -DE/DX = 0.0 ! ! D27 D(6,9,14,16) -0.3848 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 0.2378 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -180.0266 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357059 0.127803 -0.468068 2 1 0 -0.792257 0.427499 -1.332335 3 6 0 -0.727786 0.450565 0.864329 4 1 0 -0.623478 1.527581 0.969769 5 1 0 -1.370564 0.104638 1.666215 6 6 0 0.674312 -0.201120 1.012289 7 1 0 1.014672 -0.057011 2.034191 8 1 0 0.592029 -1.267209 0.836329 9 6 0 1.680356 0.408954 0.067004 10 1 0 1.878144 1.456941 0.218858 11 6 0 -2.507946 -0.493008 -0.618893 12 1 0 -2.911264 -0.708002 -1.590219 13 1 0 -3.097075 -0.811458 0.221783 14 6 0 2.299949 -0.238124 -0.897544 15 1 0 3.006555 0.248241 -1.542870 16 1 0 2.128655 -1.283247 -1.078781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075070 0.000000 3 C 1.508456 2.197731 0.000000 4 H 2.136561 2.557020 1.087180 0.000000 5 H 2.134451 3.070827 1.084366 1.751553 0.000000 6 C 2.534978 2.836062 1.553211 2.162053 2.168554 7 H 3.452617 3.851395 2.159252 2.515445 2.418861 8 H 2.728819 3.080810 2.166436 3.050592 2.534255 9 C 3.096972 2.841181 2.537047 2.715504 3.458063 10 H 3.564409 3.255302 2.867106 2.612847 3.804953 11 C 1.316319 2.073625 2.501848 3.187137 2.621552 12 H 2.091256 2.417862 3.483484 4.096991 3.693034 13 H 2.094222 3.043433 2.760272 3.485580 2.430320 14 C 3.700278 3.192779 3.570108 3.892428 4.490324 15 H 4.495646 3.808863 4.447566 4.596434 5.429366 16 H 3.809755 3.394506 3.865364 4.435262 4.658944 6 7 8 9 10 6 C 0.000000 7 H 1.086691 0.000000 8 H 1.083641 1.754446 0.000000 9 C 1.509264 2.128400 2.141457 0.000000 10 H 2.197251 2.516560 3.075119 1.077245 0.000000 11 C 3.587857 4.431454 3.510969 4.338878 4.872567 12 H 4.459410 5.382668 4.298129 5.007690 5.558612 13 H 3.901382 4.556367 3.767608 4.933276 5.467947 14 C 2.508291 3.206214 2.642408 1.316419 2.073046 15 H 3.488569 4.105623 3.713100 2.091967 2.416185 16 H 2.767433 3.526359 2.455427 2.092209 3.042245 11 12 13 14 15 11 C 0.000000 12 H 1.073482 0.000000 13 H 1.074811 1.824440 0.000000 14 C 4.822703 5.278004 5.541613 0.000000 15 H 5.640293 5.994767 6.441371 1.073447 0.000000 16 H 4.725891 5.098359 5.405766 1.074463 1.825251 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352642 -0.402162 0.317261 2 1 0 0.773351 -1.174124 0.790835 3 6 0 0.702764 0.958028 0.262661 4 1 0 0.535998 1.325975 1.272000 5 1 0 1.362719 1.659380 -0.235751 6 6 0 -0.659548 0.916194 -0.482202 7 1 0 -1.009958 1.936075 -0.616190 8 1 0 -0.515246 0.482297 -1.464642 9 6 0 -1.697142 0.135557 0.287138 10 1 0 -1.955652 0.539695 1.251659 11 6 0 2.537897 -0.683385 -0.181519 12 1 0 2.955154 -1.670849 -0.125165 13 1 0 3.142615 0.061472 -0.666001 14 6 0 -2.276057 -0.969636 -0.132819 15 1 0 -3.008217 -1.485528 0.458861 16 1 0 -2.044097 -1.401960 -1.088727 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0088433 1.9299508 1.6595260 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17351 -11.16857 -11.16831 -11.16781 -11.15876 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65286 -0.63719 -0.60046 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46476 -0.36991 -0.35246 Alpha virt. eigenvalues -- 0.18424 0.19628 0.29152 0.30098 0.30626 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35808 0.36383 0.37591 Alpha virt. eigenvalues -- 0.38116 0.38941 0.43553 0.50527 0.52538 Alpha virt. eigenvalues -- 0.59832 0.60602 0.86675 0.87429 0.94278 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01303 1.02700 1.04080 Alpha virt. eigenvalues -- 1.08678 1.10365 1.11572 1.12001 1.14075 Alpha virt. eigenvalues -- 1.17225 1.19479 1.29574 1.31553 1.34793 Alpha virt. eigenvalues -- 1.34971 1.38374 1.40005 1.40324 1.43620 Alpha virt. eigenvalues -- 1.44695 1.53739 1.59660 1.63871 1.66020 Alpha virt. eigenvalues -- 1.73927 1.77060 2.01320 2.08158 2.33009 Alpha virt. eigenvalues -- 2.48418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.290682 0.394988 0.265662 -0.048345 -0.050634 -0.090481 2 H 0.394988 0.441889 -0.039529 -0.000049 0.002174 -0.001722 3 C 0.265662 -0.039529 5.462618 0.383758 0.393961 0.248843 4 H -0.048345 -0.000049 0.383758 0.514214 -0.023287 -0.048699 5 H -0.050634 0.002174 0.393961 -0.023287 0.491712 -0.037520 6 C -0.090481 -0.001722 0.248843 -0.048699 -0.037520 5.455976 7 H 0.004086 0.000020 -0.044835 -0.000455 -0.002194 0.386845 8 H -0.000315 0.000339 -0.041335 0.003156 -0.000743 0.388738 9 C -0.000158 0.004255 -0.091482 -0.001456 0.003526 0.270162 10 H 0.000154 0.000078 0.000036 0.001979 -0.000037 -0.040626 11 C 0.544576 -0.038970 -0.080363 0.000664 0.001973 0.000541 12 H -0.051770 -0.001941 0.002671 -0.000066 0.000058 -0.000070 13 H -0.054817 0.002189 -0.001841 0.000083 0.002397 0.000013 14 C 0.000112 0.001671 0.000618 0.000180 -0.000048 -0.078918 15 H 0.000002 0.000035 -0.000071 0.000000 0.000001 0.002580 16 H 0.000066 0.000050 0.000001 0.000006 0.000000 -0.001787 7 8 9 10 11 12 1 C 0.004086 -0.000315 -0.000158 0.000154 0.544576 -0.051770 2 H 0.000020 0.000339 0.004255 0.000078 -0.038970 -0.001941 3 C -0.044835 -0.041335 -0.091482 0.000036 -0.080363 0.002671 4 H -0.000455 0.003156 -0.001456 0.001979 0.000664 -0.000066 5 H -0.002194 -0.000743 0.003526 -0.000037 0.001973 0.000058 6 C 0.386845 0.388738 0.270162 -0.040626 0.000541 -0.000070 7 H 0.503837 -0.021920 -0.048701 -0.000653 -0.000026 0.000001 8 H -0.021920 0.489407 -0.048859 0.002209 0.000863 -0.000011 9 C -0.048701 -0.048859 5.288906 0.397762 0.000198 0.000001 10 H -0.000653 0.002209 0.397762 0.460402 0.000000 0.000000 11 C -0.000026 0.000863 0.000198 0.000000 5.195732 0.396775 12 H 0.000001 -0.000011 0.000001 0.000000 0.396775 0.467840 13 H -0.000001 0.000046 -0.000001 0.000000 0.399794 -0.021973 14 C 0.001059 0.001850 0.541972 -0.041060 0.000054 0.000000 15 H -0.000063 0.000054 -0.051586 -0.002097 0.000000 0.000000 16 H 0.000055 0.002248 -0.054382 0.002299 0.000004 0.000000 13 14 15 16 1 C -0.054817 0.000112 0.000002 0.000066 2 H 0.002189 0.001671 0.000035 0.000050 3 C -0.001841 0.000618 -0.000071 0.000001 4 H 0.000083 0.000180 0.000000 0.000006 5 H 0.002397 -0.000048 0.000001 0.000000 6 C 0.000013 -0.078918 0.002580 -0.001787 7 H -0.000001 0.001059 -0.000063 0.000055 8 H 0.000046 0.001850 0.000054 0.002248 9 C -0.000001 0.541972 -0.051586 -0.054382 10 H 0.000000 -0.041060 -0.002097 0.002299 11 C 0.399794 0.000054 0.000000 0.000004 12 H -0.021973 0.000000 0.000000 0.000000 13 H 0.472547 0.000000 0.000000 0.000000 14 C 0.000000 5.195659 0.396000 0.399415 15 H 0.000000 0.396000 0.466353 -0.021369 16 H 0.000000 0.399415 -0.021369 0.464954 Mulliken charges: 1 1 C -0.203808 2 H 0.234525 3 C -0.458712 4 H 0.218318 5 H 0.218664 6 C -0.453872 7 H 0.222945 8 H 0.224273 9 C -0.210157 10 H 0.219554 11 C -0.421815 12 H 0.208484 13 H 0.201565 14 C -0.418564 15 H 0.210160 16 H 0.208441 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030716 3 C -0.021731 6 C -0.006654 9 C 0.009398 11 C -0.011766 14 C 0.000037 Electronic spatial extent (au): = 772.0697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1589 Y= 0.2974 Z= 0.0518 Tot= 0.3411 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0450 YY= -37.4409 ZZ= -39.2171 XY= 0.8889 XZ= -2.0988 YZ= 0.1630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1440 YY= 1.4601 ZZ= -0.3161 XY= 0.8889 XZ= -2.0988 YZ= 0.1630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7365 YYY= -0.4674 ZZZ= 0.0858 XYY= 0.1340 XXY= -4.9312 XXZ= -1.0555 XZZ= -4.0056 YZZ= 0.8148 YYZ= -0.1309 XYZ= -1.8141 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8532 YYYY= -212.8600 ZZZZ= -90.0181 XXXY= 11.2226 XXXZ= -30.2779 YYYX= -2.8146 YYYZ= -1.4242 ZZZX= -2.5735 ZZZY= 2.9709 XXYY= -148.5390 XXZZ= -145.8830 YYZZ= -50.9516 XXYZ= -1.2999 YYXZ= 0.0306 ZZXY= 3.3529 N-N= 2.176631288837D+02 E-N=-9.735432748795D+02 KE= 2.312812199541D+02 1\1\GINC-CX1-29-9-3\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\21-Oct-2013\0\\# opt hf/3-21g geom=connectivity\\hexadiene gauche 3 opt\\0,1\C,-1.35705 85382,0.1278032,-0.4680678057\H,-0.7922573297,0.4274989082,-1.33233518 98\C,-0.7277861153,0.4505647643,0.8643290341\H,-0.6234782724,1.5275805 635,0.9697692116\H,-1.3705641094,0.1046378526,1.6662146034\C,0.6743124 393,-0.2011201031,1.0122886493\H,1.0146718796,-0.0570114703,2.03419120 91\H,0.5920293905,-1.2672091036,0.8363288286\C,1.6803560662,0.40895420 78,0.0670037113\H,1.8781438414,1.4569412053,0.2188575211\C,-2.50794586 19,-0.4930076825,-0.6188928418\H,-2.9112640003,-0.7080021952,-1.590219 4815\H,-3.0970753836,-0.8114579753,0.2217826794\C,2.29994876,-0.238124 4513,-0.8975441013\H,3.00655518,0.2482410743,-1.5428695653\H,2.1286550 539,-1.2832471647,-1.0787811424\\Version=ES64L-G09RevD.01\State=1-A\HF =-231.6926611\RMSD=4.492e-09\RMSF=2.948e-05\Dipole=0.05935,0.0523738,0 .1083745\Quadrupole=-0.9991291,0.0584529,0.9406762,1.2933257,-1.055565 ,0.3670543\PG=C01 [X(C6H10)]\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 1 minutes 3.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 15:07:40 2013.