Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90093/Gau-32329.inp" -scrdir="/home/scan-user-1/run/90093/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32330. 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 12-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6678036.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; ------------------------- OPt_3-21G_Gauchehexadiene ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.73237 0.10618 0.03848 C -2.38069 0.04007 -0.03332 H -4.22033 1.05776 0.07418 H -4.31163 -0.79322 0.05948 H -1.89582 -0.91376 -0.0332 C -1.54284 1.33204 -0.01264 C -0.04561 0.97356 -0.05012 H -1.75588 1.88104 0.88074 H -1.78793 1.92978 -0.86559 H 0.53653 1.87122 -0.03575 H 0.16743 0.42456 -0.9435 C 0.30714 0.11326 1.1775 C 1.55211 0.17037 1.70981 H -0.43074 -0.52958 1.61016 H 1.7972 -0.42737 2.56276 H 2.28998 0.81321 1.27714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.6996 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0672 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0868 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,7,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,7,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.4712 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(7,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 177.8036 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 2.1964 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -2.1964 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -177.8036 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 177.7951 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 57.7951 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -62.2049 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 2.2049 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -117.7951 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 122.2049 estimate D2E/DX2 ! ! D11 D(2,6,7,10) 180.0 estimate D2E/DX2 ! ! D12 D(2,6,7,11) 60.0 estimate D2E/DX2 ! ! D13 D(2,6,7,12) -60.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) -60.0 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) 60.0 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 60.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -60.0 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,7,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,7,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,7,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,7,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,7,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,7,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -180.0 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -180.0 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 -3.732373 0.106177 0.038482 2 6 0 -2.380692 0.040075 -0.033321 3 1 0 -4.220334 1.057765 0.074175 4 1 0 -4.311634 -0.793221 0.059480 5 1 0 -1.895817 -0.913758 -0.033204 6 6 0 -1.542839 1.332040 -0.012636 7 6 0 -0.045613 0.973557 -0.050122 8 1 0 -1.755880 1.881037 0.880737 9 1 0 -1.787932 1.929782 -0.865592 10 1 0 0.536532 1.871221 -0.035751 11 1 0 0.167429 0.424560 -0.943495 12 6 0 0.307139 0.113255 1.177496 13 6 0 1.552109 0.170370 1.709807 14 1 0 -0.430735 -0.529582 1.610165 15 1 0 1.797202 -0.427373 2.562762 16 1 0 2.289983 0.813207 1.277138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.101985 1.070000 3.049887 2.420597 0.000000 6 C 2.509864 1.540000 2.692906 3.491155 2.273461 7 C 3.788456 2.514809 4.177420 4.618707 2.643010 8 H 2.786763 2.148263 2.720634 3.789195 2.943764 9 H 2.814913 2.148263 2.749574 3.826170 2.964832 10 H 4.620005 3.444314 4.827170 5.532905 3.697626 11 H 4.034117 2.732978 4.548523 4.748785 2.622348 12 C 4.197030 2.948875 4.754727 4.837843 2.715431 13 C 5.542851 4.303765 6.064970 6.167298 4.012681 14 H 3.711494 2.613022 4.386342 4.187542 2.234886 15 H 6.101875 4.940947 6.679030 6.611970 4.540265 16 H 6.188936 4.912254 6.625040 6.902510 4.713844 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 H 2.148263 1.070000 2.468846 2.468846 0.000000 11 H 2.148263 1.070000 3.024610 2.468846 1.747303 12 C 2.514809 1.540000 2.732978 3.444314 2.148263 13 C 3.727598 2.509019 3.815302 4.569911 2.640315 14 H 2.708485 2.272510 2.845902 3.744306 3.067328 15 H 4.569911 3.490808 4.558768 5.492083 3.691218 16 H 4.077159 2.691159 4.203142 4.739981 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.003658 1.355200 0.000000 14 H 2.790944 1.070000 2.105120 0.000000 15 H 3.959267 2.105120 1.070000 2.425200 0.000000 16 H 3.096368 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765934 -0.528775 -0.120664 2 6 0 1.497343 -0.306124 0.300847 3 1 0 3.216551 0.130534 -0.832813 4 1 0 3.316934 -1.363877 0.258680 5 1 0 1.039015 -0.988171 0.986155 6 6 0 0.685200 0.865517 -0.281629 7 6 0 -0.731150 0.859034 0.322946 8 1 0 0.619809 0.760608 -1.344464 9 1 0 1.170396 1.788994 -0.043563 10 1 0 -1.295432 1.673097 -0.081761 11 1 0 -0.665759 0.963943 1.385781 12 6 0 -1.429471 -0.470082 -0.019691 13 6 0 -2.776748 -0.511124 -0.160138 14 1 0 -0.850922 -1.361153 -0.146867 15 1 0 -3.261945 -1.434601 -0.398204 16 1 0 -3.355297 0.379947 -0.032963 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6998509 1.6484707 1.4874552 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 215.2000426066 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= 9.09D-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=4722830. 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) = -231.677699731 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.17753 -11.17662 -11.16585 -11.16533 -11.16007 Alpha occ. eigenvalues -- -11.15950 -1.09609 -1.03871 -0.97286 -0.85511 Alpha occ. eigenvalues -- -0.77990 -0.74717 -0.64486 -0.62956 -0.61190 Alpha occ. eigenvalues -- -0.59491 -0.54770 -0.53485 -0.50547 -0.47073 Alpha occ. eigenvalues -- -0.46821 -0.35328 -0.35164 Alpha virt. eigenvalues -- 0.17318 0.17780 0.28905 0.29963 0.30450 Alpha virt. eigenvalues -- 0.31474 0.32414 0.35468 0.36848 0.37484 Alpha virt. eigenvalues -- 0.39338 0.40367 0.45644 0.48283 0.52316 Alpha virt. eigenvalues -- 0.55181 0.57195 0.85371 0.92679 0.93513 Alpha virt. eigenvalues -- 0.98101 0.99314 1.01531 1.02387 1.03802 Alpha virt. eigenvalues -- 1.06144 1.09787 1.10127 1.10908 1.14281 Alpha virt. eigenvalues -- 1.18354 1.19798 1.31162 1.32778 1.35775 Alpha virt. eigenvalues -- 1.36663 1.37459 1.40810 1.43101 1.44138 Alpha virt. eigenvalues -- 1.44634 1.52396 1.56501 1.64708 1.65014 Alpha virt. eigenvalues -- 1.74820 1.76465 2.01361 2.04326 2.23355 Alpha virt. eigenvalues -- 2.57007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213094 0.541709 0.400397 0.394609 -0.039259 -0.085128 2 C 0.541709 5.309089 -0.054721 -0.050711 0.400337 0.265132 3 H 0.400397 -0.054721 0.462791 -0.018890 0.001979 -0.001028 4 H 0.394609 -0.050711 -0.018890 0.463385 -0.001326 0.002491 5 H -0.039259 0.400337 0.001979 -0.001326 0.444176 -0.032263 6 C -0.085128 0.265132 -0.001028 0.002491 -0.032263 5.451736 7 C 0.003125 -0.084190 0.000009 -0.000072 -0.004390 0.251404 8 H -0.002070 -0.046579 0.000789 -0.000016 0.001662 0.386019 9 H -0.001586 -0.045006 0.000706 -0.000015 0.001377 0.389660 10 H -0.000057 0.003809 0.000000 0.000000 0.000070 -0.039385 11 H 0.000028 -0.001354 0.000003 0.000000 0.001161 -0.046682 12 C -0.000003 -0.005693 -0.000004 0.000001 0.000061 -0.089887 13 C 0.000001 0.000113 0.000000 0.000000 0.000032 0.002679 14 H 0.000200 0.001644 0.000000 0.000005 0.000463 -0.004065 15 H 0.000000 0.000001 0.000000 0.000000 0.000001 -0.000076 16 H 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000015 7 8 9 10 11 12 1 C 0.003125 -0.002070 -0.001586 -0.000057 0.000028 -0.000003 2 C -0.084190 -0.046579 -0.045006 0.003809 -0.001354 -0.005693 3 H 0.000009 0.000789 0.000706 0.000000 0.000003 -0.000004 4 H -0.000072 -0.000016 -0.000015 0.000000 0.000000 0.000001 5 H -0.004390 0.001662 0.001377 0.000070 0.001161 0.000061 6 C 0.251404 0.386019 0.389660 -0.039385 -0.046682 -0.089887 7 C 5.438038 -0.042752 -0.039178 0.395946 0.384165 0.271025 8 H -0.042752 0.485662 -0.021857 -0.001257 0.003318 -0.000505 9 H -0.039178 -0.021857 0.482755 -0.001611 -0.001459 0.003952 10 H 0.395946 -0.001257 -0.001611 0.480037 -0.021500 -0.045203 11 H 0.384165 0.003318 -0.001459 -0.021500 0.499034 -0.048689 12 C 0.271025 -0.000505 0.003952 -0.045203 -0.048689 5.309602 13 C -0.082869 0.000204 -0.000050 -0.000396 -0.001214 0.541947 14 H -0.031145 0.000478 0.000054 0.001497 0.001103 0.397186 15 H 0.002615 -0.000003 0.000000 0.000067 -0.000062 -0.051570 16 H -0.001388 0.000008 0.000000 0.001542 0.000275 -0.054528 13 14 15 16 1 C 0.000001 0.000200 0.000000 0.000000 2 C 0.000113 0.001644 0.000001 -0.000003 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000005 0.000000 0.000000 5 H 0.000032 0.000463 0.000001 0.000000 6 C 0.002679 -0.004065 -0.000076 0.000015 7 C -0.082869 -0.031145 0.002615 -0.001388 8 H 0.000204 0.000478 -0.000003 0.000008 9 H -0.000050 0.000054 0.000000 0.000000 10 H -0.000396 0.001497 0.000067 0.001542 11 H -0.001214 0.001103 -0.000062 0.000275 12 C 0.541947 0.397186 -0.051570 -0.054528 13 C 5.207015 -0.037522 0.394478 0.400409 14 H -0.037522 0.436053 -0.001166 0.001915 15 H 0.394478 -0.001166 0.464621 -0.018929 16 H 0.400409 0.001915 -0.018929 0.463793 Mulliken charges: 1 1 C -0.425058 2 C -0.233578 3 H 0.207970 4 H 0.210538 5 H 0.225919 6 C -0.450621 7 C -0.460341 8 H 0.236900 9 H 0.232257 10 H 0.226443 11 H 0.231875 12 C -0.227691 13 C -0.424828 14 H 0.233301 15 H 0.210023 16 H 0.206892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006551 2 C -0.007659 6 C 0.018536 7 C -0.002024 12 C 0.005610 13 C -0.007913 Electronic spatial extent (au): = 832.8259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0135 Y= 0.2656 Z= -0.0260 Tot= 0.2672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9462 YY= -37.1926 ZZ= -40.9496 XY= -0.7151 XZ= -0.6377 YZ= -0.8213 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0832 YY= 1.8369 ZZ= -1.9201 XY= -0.7151 XZ= -0.6377 YZ= -0.8213 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1820 YYY= -0.2919 ZZZ= 0.3544 XYY= -1.3137 XXY= -1.1373 XXZ= -5.0375 XZZ= 2.6239 YZZ= 1.4291 YYZ= 0.5340 XYZ= -4.0627 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -874.3588 YYYY= -166.9871 ZZZZ= -74.0875 XXXY= -11.1444 XXXZ= -8.0287 YYYX= 1.7229 YYYZ= -1.2863 ZZZX= -4.3729 ZZZY= -1.4402 XXYY= -166.7918 XXZZ= -178.1405 YYZZ= -42.3823 XXYZ= -2.9924 YYXZ= 5.9187 ZZXY= -1.1017 N-N= 2.152000426066D+02 E-N=-9.684755877304D+02 KE= 2.311357931181D+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 0.053493277 -0.010747254 -0.004469026 2 6 -0.056987680 0.023619826 0.008379350 3 1 -0.005394702 0.000038571 0.000337901 4 1 -0.005647886 0.001177636 -0.000337248 5 1 0.003242897 -0.000416667 -0.004218246 6 6 0.007322649 -0.028490486 -0.006916180 7 6 -0.014024465 -0.009993968 0.024156670 8 1 -0.002357534 0.005789872 0.007301037 9 1 -0.004139234 0.006812296 -0.006980796 10 1 0.008117807 0.005727997 -0.001026838 11 1 0.002099608 -0.004515623 -0.010046726 12 6 0.058400210 0.017380229 0.006092294 13 6 -0.051703623 -0.007114564 -0.015399223 14 1 -0.002525624 -0.000010085 -0.001124065 15 1 0.005480616 0.000581824 0.001494589 16 1 0.004623684 0.000160396 0.002756505 ------------------------------------------------------------------- Cartesian Forces: Max 0.058400210 RMS 0.018238745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043042101 RMS 0.009321041 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 0.01220 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.15967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22006 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.75556231D-02 EMin= 2.36824102D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10898988 RMS(Int)= 0.00303203 Iteration 2 RMS(Cart)= 0.00504746 RMS(Int)= 0.00044620 Iteration 3 RMS(Cart)= 0.00000951 RMS(Int)= 0.00044617 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04304 0.00000 -0.07730 -0.07730 2.48366 R2 2.02201 0.00251 0.00000 0.00643 0.00643 2.02843 R3 2.02201 0.00206 0.00000 0.00529 0.00529 2.02729 R4 2.02201 0.00184 0.00000 0.00472 0.00472 2.02673 R5 2.91018 -0.00532 0.00000 -0.01758 -0.01758 2.89260 R6 2.91018 0.00949 0.00000 0.03136 0.03136 2.94154 R7 2.02201 0.00954 0.00000 0.02446 0.02446 2.04647 R8 2.02201 0.01032 0.00000 0.02647 0.02647 2.04847 R9 2.02201 0.00921 0.00000 0.02362 0.02362 2.04563 R10 2.02201 0.01112 0.00000 0.02853 0.02853 2.05054 R11 2.91018 -0.00780 0.00000 -0.02577 -0.02577 2.88441 R12 2.56096 -0.04286 0.00000 -0.07697 -0.07697 2.48398 R13 2.02201 0.00129 0.00000 0.00332 0.00332 2.02532 R14 2.02201 0.00212 0.00000 0.00544 0.00544 2.02745 R15 2.02201 0.00217 0.00000 0.00557 0.00557 2.02757 A1 2.09440 0.00284 0.00000 0.01601 0.01599 2.11039 A2 2.09440 0.00400 0.00000 0.02252 0.02250 2.11689 A3 2.09440 -0.00684 0.00000 -0.03853 -0.03855 2.05585 A4 2.08915 -0.00414 0.00000 -0.01123 -0.01238 2.07678 A5 2.09557 0.01396 0.00000 0.05998 0.05884 2.15441 A6 2.09591 -0.00963 0.00000 -0.04282 -0.04396 2.05195 A7 1.91063 0.01722 0.00000 0.08070 0.08032 1.99096 A8 1.91063 -0.00330 0.00000 0.00001 -0.00075 1.90988 A9 1.91063 -0.00739 0.00000 -0.03885 -0.03918 1.87146 A10 1.91063 -0.00516 0.00000 -0.01478 -0.01567 1.89496 A11 1.91063 -0.00259 0.00000 -0.00513 -0.00468 1.90595 A12 1.91063 0.00122 0.00000 -0.02193 -0.02244 1.88820 A13 1.91063 -0.00138 0.00000 -0.00008 0.00057 1.91120 A14 1.91063 -0.00496 0.00000 -0.01301 -0.01409 1.89654 A15 1.91063 0.01517 0.00000 0.07179 0.07137 1.98200 A16 1.91063 0.00078 0.00000 -0.02285 -0.02315 1.88749 A17 1.91063 -0.00769 0.00000 -0.04553 -0.04573 1.86491 A18 1.91063 -0.00192 0.00000 0.00968 0.00889 1.91952 A19 2.09440 0.01409 0.00000 0.05932 0.05931 2.15370 A20 2.09440 -0.00952 0.00000 -0.04357 -0.04358 2.05082 A21 2.09440 -0.00458 0.00000 -0.01575 -0.01576 2.07864 A22 2.09440 0.00383 0.00000 0.02156 0.02156 2.11596 A23 2.09440 0.00305 0.00000 0.01718 0.01717 2.11157 A24 2.09440 -0.00688 0.00000 -0.03874 -0.03874 2.05566 D1 3.10326 0.00120 0.00000 0.04241 0.04289 -3.13704 D2 0.03833 -0.00130 0.00000 -0.04453 -0.04501 -0.00667 D3 -0.03833 0.00069 0.00000 0.03072 0.03120 -0.00713 D4 -3.10326 -0.00182 0.00000 -0.05621 -0.05669 3.12323 D5 3.10311 0.00059 0.00000 0.01970 0.02000 3.12311 D6 1.00871 -0.00161 0.00000 -0.01161 -0.01206 0.99665 D7 -1.08568 0.00344 0.00000 0.03904 0.03821 -1.04747 D8 0.03848 -0.00217 0.00000 -0.06899 -0.06804 -0.02956 D9 -2.05591 -0.00437 0.00000 -0.10031 -0.10011 -2.15602 D10 2.13288 0.00068 0.00000 -0.04966 -0.04983 2.08305 D11 3.14159 -0.00312 0.00000 -0.08851 -0.08854 3.05305 D12 1.04720 -0.00019 0.00000 -0.05251 -0.05237 0.99482 D13 -1.04720 -0.00410 0.00000 -0.10037 -0.10011 -1.14731 D14 -1.04720 0.00022 0.00000 -0.04814 -0.04828 -1.09548 D15 3.14159 0.00314 0.00000 -0.01214 -0.01211 3.12948 D16 1.04720 -0.00076 0.00000 -0.05999 -0.05985 0.98735 D17 1.04720 -0.00303 0.00000 -0.08720 -0.08748 0.95972 D18 -1.04720 -0.00010 0.00000 -0.05119 -0.05131 -1.09850 D19 3.14159 -0.00401 0.00000 -0.09905 -0.09904 3.04255 D20 -2.61799 0.00020 0.00000 0.02843 0.02920 -2.58880 D21 0.52360 -0.00003 0.00000 0.02056 0.02138 0.54498 D22 -0.52360 0.00309 0.00000 0.04441 0.04387 -0.47973 D23 2.61799 0.00286 0.00000 0.03654 0.03605 2.65404 D24 1.57080 -0.00184 0.00000 -0.00553 -0.00583 1.56497 D25 -1.57080 -0.00207 0.00000 -0.01339 -0.01365 -1.58444 D26 -3.14159 0.00012 0.00000 0.00134 0.00131 -3.14028 D27 0.00000 0.00026 0.00000 0.00460 0.00456 0.00456 D28 0.00000 0.00035 0.00000 0.00921 0.00924 0.00924 D29 -3.14159 0.00050 0.00000 0.01246 0.01250 -3.12909 Item Value Threshold Converged? Maximum Force 0.043042 0.000450 NO RMS Force 0.009321 0.000300 NO Maximum Displacement 0.284075 0.001800 NO RMS Displacement 0.106067 0.001200 NO Predicted change in Energy=-9.910752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.801515 0.140786 -0.018232 2 6 0 -2.490632 0.052237 -0.051724 3 1 0 -4.287785 1.093432 0.072310 4 1 0 -4.420947 -0.732097 -0.090846 5 1 0 -2.037252 -0.915024 -0.147145 6 6 0 -1.561029 1.265944 0.024383 7 6 0 -0.046347 0.908618 -0.007914 8 1 0 -1.765473 1.819903 0.932182 9 1 0 -1.795143 1.903126 -0.820755 10 1 0 0.539037 1.818595 -0.040669 11 1 0 0.157773 0.342810 -0.911038 12 6 0 0.421886 0.125080 1.215449 13 6 0 1.632720 0.223086 1.717546 14 1 0 -0.285153 -0.530095 1.683959 15 1 0 1.925487 -0.345482 2.578992 16 1 0 2.360914 0.878195 1.279622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314297 0.000000 3 H 1.073401 2.080681 0.000000 4 H 1.072798 2.083945 1.837636 0.000000 5 H 2.060092 1.072498 3.024394 2.391367 0.000000 6 C 2.507503 1.530699 2.732628 3.490641 2.238935 7 C 3.832878 2.590335 4.246221 4.672895 2.703472 8 H 2.805029 2.149086 2.762100 3.822412 2.952734 9 H 2.788443 2.121533 2.768833 3.791044 2.907634 10 H 4.653593 3.506998 4.882298 5.577633 3.757828 11 H 4.063727 2.799446 4.614476 4.774182 2.642690 12 C 4.399924 3.177074 4.942214 5.088634 2.997639 13 C 5.705313 4.490160 6.206181 6.389800 4.270955 14 H 3.963879 2.866329 4.610240 4.505056 2.563389 15 H 6.307185 5.155672 6.852640 6.895994 4.843501 16 H 6.340641 5.098254 6.760853 7.103863 4.959351 6 7 8 9 10 6 C 0.000000 7 C 1.556594 0.000000 8 H 1.082944 2.160929 0.000000 9 H 1.084006 2.169803 1.755162 0.000000 10 H 2.172540 1.082499 2.501441 2.462534 0.000000 11 H 2.163670 1.085098 3.046004 2.501323 1.755234 12 C 2.579178 1.526366 2.781584 3.496111 2.111765 13 C 3.762231 2.503284 3.835927 4.584293 2.614022 14 H 2.758225 2.233687 2.877326 3.804500 3.028196 15 H 4.612864 3.486112 4.585201 5.518841 3.669890 16 H 4.136135 2.730125 4.246716 4.768110 2.438597 11 12 13 14 15 11 H 0.000000 12 C 2.153860 0.000000 13 C 3.016498 1.314467 0.000000 14 H 2.773474 1.071755 2.060739 0.000000 15 H 3.972263 2.083625 1.072880 2.392091 0.000000 16 H 3.152692 2.081137 1.072946 3.024639 1.837211 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 2.849265 -0.476585 -0.126020 2 6 0 1.610520 -0.299706 0.275977 3 1 0 3.277902 0.150717 -0.884276 4 1 0 3.468563 -1.243114 0.298006 5 1 0 1.214824 -0.941678 1.038570 6 6 0 0.691811 0.792247 -0.277786 7 6 0 -0.739436 0.788483 0.334178 8 1 0 0.608013 0.682009 -1.351840 9 1 0 1.165308 1.745288 -0.071429 10 1 0 -1.294732 1.639029 -0.040017 11 1 0 -0.656647 0.886492 1.411665 12 6 0 -1.549229 -0.457202 -0.015533 13 6 0 -2.855913 -0.454252 -0.158331 14 1 0 -1.011650 -1.373673 -0.156067 15 1 0 -3.390789 -1.351358 -0.403648 16 1 0 -3.422899 0.448379 -0.035873 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7724603 1.5317601 1.4136257 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 213.8826485331 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= 9.34D-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= 0.999995 -0.001962 -0.002513 0.000495 Ang= -0.37 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=4722620. 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) = -231.685883539 A.U. after 11 cycles NFock= 11 Conv=0.94D-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 0.001135165 -0.000426876 -0.000642237 2 6 0.004939844 0.003704006 0.002009909 3 1 -0.003378519 -0.000291666 0.000423737 4 1 -0.001866396 0.001220432 0.000438013 5 1 0.003302491 -0.001494427 -0.000711613 6 6 0.003019182 -0.006597479 0.000460294 7 6 -0.004859952 -0.003075232 0.005906682 8 1 -0.000972687 0.001423350 0.000371466 9 1 0.002646439 0.002748805 0.000474403 10 1 -0.001151919 0.001904677 -0.004482406 11 1 0.000465946 -0.000892361 -0.000379993 12 6 -0.003579208 0.003337475 -0.004953902 13 6 -0.001497763 -0.000085887 0.000589783 14 1 -0.003374027 -0.002253887 -0.000916719 15 1 0.002226157 0.000682280 -0.000226783 16 1 0.002945248 0.000096790 0.001639366 ------------------------------------------------------------------- Cartesian Forces: Max 0.006597479 RMS 0.002600844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008463609 RMS 0.002520067 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= -8.18D-03 DEPred=-9.91D-03 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 5.0454D-01 1.0739D+00 Trust test= 8.26D-01 RLast= 3.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00253 0.01232 0.01274 Eigenvalues --- 0.02680 0.02681 0.02681 0.02685 0.03843 Eigenvalues --- 0.03950 0.05282 0.05293 0.09377 0.09500 Eigenvalues --- 0.12881 0.13114 0.14659 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20790 0.22000 Eigenvalues --- 0.22025 0.24463 0.28002 0.28519 0.30033 Eigenvalues --- 0.36450 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37571 Eigenvalues --- 0.53930 0.57170 RFO step: Lambda=-2.41697455D-03 EMin= 2.35821413D-03 Quartic linear search produced a step of -0.05103. Iteration 1 RMS(Cart)= 0.08002143 RMS(Int)= 0.00229560 Iteration 2 RMS(Cart)= 0.00310882 RMS(Int)= 0.00005010 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00004993 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48366 0.00414 0.00394 -0.00359 0.00036 2.48402 R2 2.02843 0.00131 -0.00033 0.00418 0.00385 2.03229 R3 2.02729 0.00006 -0.00027 0.00088 0.00061 2.02790 R4 2.02673 0.00281 -0.00024 0.00771 0.00747 2.03420 R5 2.89260 -0.00474 0.00090 -0.01796 -0.01706 2.87554 R6 2.94154 -0.00846 -0.00160 -0.02330 -0.02490 2.91663 R7 2.04647 0.00122 -0.00125 0.00649 0.00524 2.05171 R8 2.04847 0.00067 -0.00135 0.00539 0.00404 2.05252 R9 2.04563 0.00111 -0.00121 0.00610 0.00489 2.05052 R10 2.05054 0.00087 -0.00146 0.00617 0.00471 2.05525 R11 2.88441 -0.00502 0.00131 -0.02003 -0.01871 2.86570 R12 2.48398 0.00420 0.00393 -0.00344 0.00049 2.48448 R13 2.02532 0.00320 -0.00017 0.00851 0.00834 2.03366 R14 2.02745 0.00006 -0.00028 0.00092 0.00064 2.02809 R15 2.02757 0.00139 -0.00028 0.00427 0.00398 2.03156 A1 2.11039 0.00272 -0.00082 0.01805 0.01719 2.12758 A2 2.11689 0.00093 -0.00115 0.00861 0.00741 2.12431 A3 2.05585 -0.00364 0.00197 -0.02648 -0.02456 2.03128 A4 2.07678 0.00118 0.00063 0.00677 0.00744 2.08421 A5 2.15441 0.00240 -0.00300 0.01832 0.01536 2.16976 A6 2.05195 -0.00358 0.00224 -0.02525 -0.02297 2.02898 A7 1.99096 -0.00649 -0.00410 -0.01545 -0.01948 1.97147 A8 1.90988 0.00150 0.00004 0.00500 0.00503 1.91491 A9 1.87146 0.00462 0.00200 0.02684 0.02879 1.90024 A10 1.89496 0.00253 0.00080 0.00533 0.00619 1.90116 A11 1.90595 -0.00051 0.00024 -0.01028 -0.00992 1.89603 A12 1.88820 -0.00151 0.00114 -0.01159 -0.01053 1.87767 A13 1.91120 -0.00112 -0.00003 -0.00900 -0.00896 1.90224 A14 1.89654 0.00260 0.00072 0.00192 0.00258 1.89912 A15 1.98200 -0.00578 -0.00364 -0.01346 -0.01709 1.96491 A16 1.88749 -0.00142 0.00118 -0.01209 -0.01095 1.87653 A17 1.86491 0.00535 0.00233 0.03759 0.03996 1.90487 A18 1.91952 0.00049 -0.00045 -0.00494 -0.00544 1.91408 A19 2.15370 0.00274 -0.00303 0.01993 0.01686 2.17056 A20 2.05082 -0.00375 0.00222 -0.02571 -0.02353 2.02729 A21 2.07864 0.00102 0.00080 0.00590 0.00666 2.08529 A22 2.11596 0.00106 -0.00110 0.00918 0.00807 2.12403 A23 2.11157 0.00258 -0.00088 0.01739 0.01651 2.12808 A24 2.05566 -0.00364 0.00198 -0.02656 -0.02458 2.03107 D1 -3.13704 -0.00032 -0.00219 -0.00295 -0.00510 3.14105 D2 -0.00667 -0.00037 0.00230 -0.01980 -0.01754 -0.02421 D3 -0.00713 0.00029 -0.00159 0.01496 0.01340 0.00627 D4 3.12323 0.00024 0.00289 -0.00190 0.00096 3.12419 D5 3.12311 0.00017 -0.00102 -0.05522 -0.05622 3.06689 D6 0.99665 0.00027 0.00062 -0.05515 -0.05449 0.94216 D7 -1.04747 -0.00130 -0.00195 -0.05895 -0.06103 -1.10850 D8 -0.02956 0.00015 0.00347 -0.07167 -0.06813 -0.09769 D9 -2.15602 0.00025 0.00511 -0.07159 -0.06640 -2.22242 D10 2.08305 -0.00132 0.00254 -0.07540 -0.07294 2.01011 D11 3.05305 -0.00058 0.00452 -0.05950 -0.05495 2.99810 D12 0.99482 0.00027 0.00267 -0.04093 -0.03823 0.95660 D13 -1.14731 0.00167 0.00511 -0.02681 -0.02168 -1.16899 D14 -1.09548 -0.00118 0.00246 -0.05962 -0.05715 -1.15263 D15 3.12948 -0.00034 0.00062 -0.04105 -0.04043 3.08905 D16 0.98735 0.00106 0.00305 -0.02693 -0.02388 0.96347 D17 0.95972 -0.00184 0.00446 -0.07627 -0.07182 0.88790 D18 -1.09850 -0.00099 0.00262 -0.05769 -0.05510 -1.15360 D19 3.04255 0.00041 0.00505 -0.04357 -0.03855 3.00400 D20 -2.58880 0.00077 -0.00149 0.10941 0.10803 -2.48077 D21 0.54498 0.00108 -0.00109 0.12715 0.12605 0.67103 D22 -0.47973 -0.00049 -0.00224 0.11578 0.11356 -0.36617 D23 2.65404 -0.00019 -0.00184 0.13352 0.13158 2.78563 D24 1.56497 0.00109 0.00030 0.12002 0.12037 1.68533 D25 -1.58444 0.00140 0.00070 0.13776 0.13839 -1.44605 D26 -3.14028 0.00042 -0.00007 0.01857 0.01859 -3.12169 D27 0.00456 0.00027 -0.00023 0.01412 0.01398 0.01854 D28 0.00924 0.00013 -0.00047 0.00069 0.00013 0.00937 D29 -3.12909 -0.00002 -0.00064 -0.00376 -0.00448 -3.13357 Item Value Threshold Converged? Maximum Force 0.008464 0.000450 NO RMS Force 0.002520 0.000300 NO Maximum Displacement 0.268226 0.001800 NO RMS Displacement 0.080164 0.001200 NO Predicted change in Energy=-1.433181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.774427 0.140557 0.040422 2 6 0 -2.466216 0.072134 -0.068095 3 1 0 -4.282315 1.072439 0.214250 4 1 0 -4.393095 -0.733131 -0.033760 5 1 0 -1.999276 -0.882129 -0.241575 6 6 0 -1.535240 1.273518 0.005698 7 6 0 -0.043034 0.883007 -0.048678 8 1 0 -1.721647 1.825634 0.921778 9 1 0 -1.750939 1.936876 -0.826852 10 1 0 0.554717 1.784112 -0.138779 11 1 0 0.130596 0.284504 -0.940028 12 6 0 0.402125 0.111676 1.178734 13 6 0 1.573187 0.252655 1.759465 14 1 0 -0.303299 -0.598099 1.574629 15 1 0 1.850945 -0.329373 2.617308 16 1 0 2.304461 0.954733 1.401603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314486 0.000000 3 H 1.075440 2.092498 0.000000 4 H 1.073119 2.088658 1.825888 0.000000 5 H 2.067987 1.076450 3.039800 2.407438 0.000000 6 C 2.509734 1.521672 2.762309 3.492210 2.218848 7 C 3.805583 2.555329 4.251649 4.640599 2.641930 8 H 2.798246 2.146857 2.761326 3.820598 2.960143 9 H 2.841378 2.136492 2.870367 3.839130 2.889812 10 H 4.634099 3.473025 4.901836 5.552332 3.693547 11 H 4.028797 2.747508 4.628929 4.724477 2.526900 12 C 4.328992 3.127863 4.878245 5.017766 2.961697 13 C 5.618242 4.437267 6.111190 6.307452 4.249045 14 H 3.866281 2.797492 4.524810 4.396769 2.501121 15 H 6.205319 5.100046 6.734734 6.795529 4.827313 16 H 6.282402 5.069354 6.693974 7.054531 4.959460 6 7 8 9 10 6 C 0.000000 7 C 1.543417 0.000000 8 H 1.085717 2.155939 0.000000 9 H 1.086145 2.152472 1.752409 0.000000 10 H 2.156271 1.085088 2.511641 2.410982 0.000000 11 H 2.155819 1.087593 3.045030 2.506654 1.752342 12 C 2.545442 1.516463 2.741184 3.462574 2.134519 13 C 3.712166 2.505772 3.745920 4.536017 2.643099 14 H 2.735356 2.212812 2.883125 3.780063 3.057269 15 H 4.566838 3.487765 4.503586 5.474641 3.707161 16 H 4.097985 2.760289 4.147077 4.730422 2.474318 11 12 13 14 15 11 H 0.000000 12 C 2.143071 0.000000 13 C 3.060939 1.314728 0.000000 14 H 2.700140 1.076168 2.068610 0.000000 15 H 3.998886 2.088803 1.073220 2.408352 0.000000 16 H 3.264680 2.092677 1.075053 3.040006 1.825525 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 2.806443 -0.507553 -0.147550 2 6 0 1.592895 -0.256865 0.291004 3 1 0 3.228040 0.018827 -0.985257 4 1 0 3.428021 -1.254112 0.308381 5 1 0 1.210469 -0.808298 1.132680 6 6 0 0.670189 0.801347 -0.295756 7 6 0 -0.731626 0.802767 0.350035 8 1 0 0.565286 0.643788 -1.364845 9 1 0 1.120059 1.779263 -0.150817 10 1 0 -1.283951 1.665870 -0.006903 11 1 0 -0.621511 0.907059 1.427001 12 6 0 -1.518304 -0.455293 0.036853 13 6 0 -2.811513 -0.482578 -0.198467 14 1 0 -0.957748 -1.373813 0.021539 15 1 0 -3.329056 -1.401272 -0.398348 16 1 0 -3.408113 0.411740 -0.200156 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3282055 1.5727154 1.4493134 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 214.8498719871 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= 9.32D-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= 0.999885 0.015120 -0.000653 -0.001346 Ang= 1.74 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=4722760. 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) = -231.687516545 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 -0.001773553 -0.000389629 0.001492514 2 6 0.002398567 0.000847584 -0.001003756 3 1 -0.000137535 -0.000279707 -0.000147470 4 1 -0.000323105 0.000070431 -0.000164980 5 1 -0.000126823 0.000058500 -0.000552757 6 6 -0.000604547 -0.000094367 0.000725291 7 6 0.000644979 0.000152314 0.002001908 8 1 -0.000232489 0.000252331 -0.000846213 9 1 0.000006386 -0.000022242 0.000488600 10 1 0.000603318 -0.001118299 -0.000870653 11 1 -0.000301979 -0.000167620 0.000348829 12 6 -0.001656273 0.000437499 -0.002680696 13 6 0.001290891 0.000603941 0.001380681 14 1 0.000056447 -0.000424919 -0.000655557 15 1 0.000158251 0.000269731 0.000298593 16 1 -0.000002535 -0.000195547 0.000185666 ------------------------------------------------------------------- Cartesian Forces: Max 0.002680696 RMS 0.000884470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002289772 RMS 0.000608259 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.63D-03 DEPred=-1.43D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 8.4853D-01 1.1444D+00 Trust test= 1.14D+00 RLast= 3.81D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.00242 0.00255 0.01270 0.01305 Eigenvalues --- 0.02680 0.02681 0.02684 0.02717 0.03930 Eigenvalues --- 0.03978 0.05308 0.05326 0.09207 0.09549 Eigenvalues --- 0.12769 0.13547 0.14855 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16119 0.20318 0.21983 Eigenvalues --- 0.22000 0.24059 0.27725 0.28522 0.32580 Eigenvalues --- 0.36857 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37947 Eigenvalues --- 0.53929 0.55072 RFO step: Lambda=-1.20349345D-03 EMin= 1.67438225D-03 Quartic linear search produced a step of 0.40389. Iteration 1 RMS(Cart)= 0.15267250 RMS(Int)= 0.01020578 Iteration 2 RMS(Cart)= 0.01534466 RMS(Int)= 0.00007561 Iteration 3 RMS(Cart)= 0.00008796 RMS(Int)= 0.00003469 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48402 0.00229 0.00014 0.00558 0.00573 2.48974 R2 2.03229 -0.00020 0.00156 -0.00097 0.00059 2.03288 R3 2.02790 0.00014 0.00025 0.00042 0.00067 2.02857 R4 2.03420 -0.00002 0.00302 -0.00058 0.00243 2.03663 R5 2.87554 -0.00025 -0.00689 0.00013 -0.00676 2.86878 R6 2.91663 0.00088 -0.01006 0.00555 -0.00451 2.91213 R7 2.05171 -0.00055 0.00212 -0.00228 -0.00017 2.05154 R8 2.05252 -0.00039 0.00163 -0.00167 -0.00004 2.05247 R9 2.05052 -0.00052 0.00198 -0.00218 -0.00021 2.05031 R10 2.05525 -0.00024 0.00190 -0.00122 0.00068 2.05593 R11 2.86570 -0.00159 -0.00756 -0.00570 -0.01325 2.85245 R12 2.48448 0.00219 0.00020 0.00533 0.00552 2.49000 R13 2.03366 0.00000 0.00337 -0.00057 0.00279 2.03646 R14 2.02809 0.00013 0.00026 0.00040 0.00066 2.02875 R15 2.03156 -0.00019 0.00161 -0.00094 0.00067 2.03222 A1 2.12758 0.00016 0.00694 -0.00001 0.00691 2.13449 A2 2.12431 0.00021 0.00299 0.00106 0.00403 2.12834 A3 2.03128 -0.00036 -0.00992 -0.00098 -0.01092 2.02036 A4 2.08421 -0.00052 0.00300 -0.00354 -0.00056 2.08365 A5 2.16976 0.00090 0.00620 0.00403 0.01021 2.17997 A6 2.02898 -0.00038 -0.00928 -0.00017 -0.00947 2.01951 A7 1.97147 -0.00080 -0.00787 -0.00244 -0.01027 1.96120 A8 1.91491 0.00045 0.00203 0.00238 0.00438 1.91929 A9 1.90024 0.00005 0.01163 -0.00154 0.01007 1.91032 A10 1.90116 0.00007 0.00250 -0.00105 0.00147 1.90262 A11 1.89603 0.00067 -0.00401 0.00752 0.00360 1.89962 A12 1.87767 -0.00042 -0.00425 -0.00500 -0.00931 1.86836 A13 1.90224 0.00079 -0.00362 0.01001 0.00646 1.90870 A14 1.89912 0.00037 0.00104 0.00100 0.00194 1.90106 A15 1.96491 -0.00107 -0.00690 -0.00450 -0.01142 1.95349 A16 1.87653 -0.00044 -0.00442 -0.00392 -0.00835 1.86818 A17 1.90487 0.00020 0.01614 -0.00053 0.01565 1.92052 A18 1.91408 0.00018 -0.00220 -0.00200 -0.00426 1.90981 A19 2.17056 0.00083 0.00681 0.00350 0.01024 2.18080 A20 2.02729 -0.00075 -0.00950 -0.00321 -0.01279 2.01450 A21 2.08529 -0.00008 0.00269 -0.00006 0.00256 2.08785 A22 2.12403 0.00024 0.00326 0.00127 0.00452 2.12855 A23 2.12808 0.00007 0.00667 -0.00066 0.00600 2.13408 A24 2.03107 -0.00031 -0.00993 -0.00060 -0.01055 2.02053 D1 3.14105 0.00002 -0.00206 -0.00278 -0.00483 3.13621 D2 -0.02421 0.00019 -0.00708 0.01418 0.00709 -0.01712 D3 0.00627 -0.00026 0.00541 -0.01696 -0.01154 -0.00527 D4 3.12419 -0.00009 0.00039 0.00001 0.00039 3.12458 D5 3.06689 -0.00075 -0.02271 -0.17087 -0.19355 2.87334 D6 0.94216 -0.00061 -0.02201 -0.16957 -0.19155 0.75061 D7 -1.10850 -0.00039 -0.02465 -0.16401 -0.18873 -1.29723 D8 -0.09769 -0.00059 -0.02752 -0.15444 -0.18192 -0.27961 D9 -2.22242 -0.00045 -0.02682 -0.15314 -0.17992 -2.40234 D10 2.01011 -0.00023 -0.02946 -0.14758 -0.17710 1.83301 D11 2.99810 -0.00014 -0.02219 -0.03050 -0.05268 2.94542 D12 0.95660 -0.00026 -0.01544 -0.03196 -0.04739 0.90921 D13 -1.16899 -0.00004 -0.00876 -0.02716 -0.03591 -1.20490 D14 -1.15263 -0.00006 -0.02308 -0.02985 -0.05293 -1.20556 D15 3.08905 -0.00018 -0.01633 -0.03131 -0.04764 3.04141 D16 0.96347 0.00004 -0.00965 -0.02651 -0.03616 0.92730 D17 0.88790 -0.00015 -0.02901 -0.03221 -0.06123 0.82667 D18 -1.15360 -0.00027 -0.02225 -0.03367 -0.05594 -1.20954 D19 3.00400 -0.00005 -0.01557 -0.02887 -0.04446 2.95954 D20 -2.48077 0.00050 0.04363 0.16820 0.21189 -2.26888 D21 0.67103 0.00024 0.05091 0.14137 0.19235 0.86338 D22 -0.36617 0.00094 0.04586 0.17755 0.22338 -0.14279 D23 2.78563 0.00067 0.05314 0.15072 0.20385 2.98948 D24 1.68533 0.00063 0.04861 0.17135 0.21992 1.90526 D25 -1.44605 0.00036 0.05589 0.14452 0.20039 -1.24566 D26 -3.12169 -0.00040 0.00751 -0.02685 -0.01935 -3.14104 D27 0.01854 -0.00016 0.00565 -0.01528 -0.00964 0.00890 D28 0.00937 -0.00013 0.00005 0.00080 0.00086 0.01024 D29 -3.13357 0.00011 -0.00181 0.01237 0.01057 -3.12300 Item Value Threshold Converged? Maximum Force 0.002290 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.611304 0.001800 NO RMS Displacement 0.157219 0.001200 NO Predicted change in Energy=-1.012869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.733613 0.147562 0.167667 2 6 0 -2.454475 0.100341 -0.144462 3 1 0 -4.202307 1.042334 0.537738 4 1 0 -4.374524 -0.707800 0.068012 5 1 0 -2.032235 -0.822760 -0.506560 6 6 0 -1.493484 1.271744 -0.050016 7 6 0 -0.019267 0.827576 -0.114630 8 1 0 -1.659340 1.813596 0.875985 9 1 0 -1.686961 1.964830 -0.863564 10 1 0 0.613710 1.699307 -0.243477 11 1 0 0.121695 0.198867 -0.991269 12 6 0 0.394639 0.065972 1.121120 13 6 0 1.470187 0.319174 1.838956 14 1 0 -0.266005 -0.733092 1.415008 15 1 0 1.719340 -0.254998 2.711192 16 1 0 2.149182 1.116462 1.594420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317516 0.000000 3 H 1.075752 2.099444 0.000000 4 H 1.073472 2.093998 1.820239 0.000000 5 H 2.071423 1.077737 3.046038 2.414471 0.000000 6 C 2.515819 1.518093 2.781331 3.497559 2.210347 7 C 3.786618 2.541653 4.239048 4.621581 2.632349 8 H 2.753178 2.146810 2.678794 3.792425 3.000142 9 H 2.924839 2.140678 3.023510 3.903048 2.831488 10 H 4.634239 3.461251 4.923001 5.547403 3.664842 11 H 4.026061 2.713566 4.663292 4.707453 2.432711 12 C 4.237710 3.117744 4.735560 4.944965 3.054325 13 C 5.468290 4.402818 5.864582 6.192865 4.367198 14 H 3.788894 2.813531 4.406384 4.323768 2.611519 15 H 6.030446 5.069690 6.439944 6.657824 4.974997 16 H 6.130389 5.024925 6.439215 6.943817 5.065466 6 7 8 9 10 6 C 0.000000 7 C 1.541031 0.000000 8 H 1.085629 2.154853 0.000000 9 H 1.086122 2.153009 1.746329 0.000000 10 H 2.158821 1.084978 2.536339 2.397519 0.000000 11 H 2.155418 1.087953 3.044022 2.531041 1.747167 12 C 2.527934 1.509449 2.707971 3.446402 2.139603 13 C 3.641284 2.508674 3.599243 4.469830 2.640994 14 H 2.769904 2.199172 2.952549 3.806545 3.072627 15 H 4.503049 3.489984 4.366067 5.413816 3.711037 16 H 3.999663 2.776054 3.937891 4.634372 2.464802 11 12 13 14 15 11 H 0.000000 12 C 2.134091 0.000000 13 C 3.137368 1.317651 0.000000 14 H 2.609411 1.077647 2.073971 0.000000 15 H 4.057916 2.094322 1.073567 2.418731 0.000000 16 H 3.411520 2.099039 1.075407 3.047321 1.820122 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 2.729499 -0.587979 -0.187743 2 6 0 1.606269 -0.144000 0.338646 3 1 0 3.047894 -0.313974 -1.178091 4 1 0 3.385598 -1.247966 0.347321 5 1 0 1.330222 -0.452782 1.333618 6 6 0 0.641158 0.805790 -0.347697 7 6 0 -0.735907 0.843011 0.343016 8 1 0 0.508752 0.514203 -1.385018 9 1 0 1.059809 1.807982 -0.349577 10 1 0 -1.315455 1.669622 -0.054495 11 1 0 -0.593201 1.035008 1.404343 12 6 0 -1.491365 -0.451493 0.164198 13 6 0 -2.738269 -0.546644 -0.250993 14 1 0 -0.936795 -1.346364 0.394373 15 1 0 -3.229881 -1.494720 -0.360616 16 1 0 -3.325256 0.316883 -0.508415 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3776187 1.6259290 1.4975577 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 215.4156146890 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= 9.46D-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= 0.998870 0.047388 -0.002522 -0.002609 Ang= 5.45 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=4722846. 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) = -231.688809405 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 0.000840347 -0.000119793 0.000631273 2 6 -0.002236281 -0.000320195 0.000906339 3 1 0.001177940 0.000012591 0.000002936 4 1 0.000614868 -0.000369943 -0.000462157 5 1 -0.001079493 0.000741345 -0.001078807 6 6 -0.002073054 0.001652867 0.001181978 7 6 0.003294476 0.000695222 -0.000602865 8 1 -0.000347720 -0.000188930 -0.000760554 9 1 -0.000210802 -0.001100912 -0.001144714 10 1 0.000613112 -0.000832130 0.000987841 11 1 -0.000722999 0.000091714 -0.000020255 12 6 0.001362380 -0.000142837 0.001789356 13 6 -0.001131120 0.000657533 0.000064807 14 1 0.001255317 0.000041793 -0.000337266 15 1 -0.000714148 -0.000407074 -0.000124056 16 1 -0.000642822 -0.000411250 -0.001033857 ------------------------------------------------------------------- Cartesian Forces: Max 0.003294476 RMS 0.001009035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003228653 RMS 0.000831790 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.29D-03 DEPred=-1.01D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 7.02D-01 DXNew= 1.4270D+00 2.1060D+00 Trust test= 1.28D+00 RLast= 7.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00026 0.00247 0.00437 0.01285 0.01399 Eigenvalues --- 0.02676 0.02684 0.02690 0.02812 0.03967 Eigenvalues --- 0.04063 0.05324 0.05556 0.09152 0.09447 Eigenvalues --- 0.12768 0.13446 0.15927 0.15996 0.16000 Eigenvalues --- 0.16000 0.16103 0.16334 0.20830 0.21999 Eigenvalues --- 0.22161 0.24300 0.27742 0.28648 0.33197 Eigenvalues --- 0.36769 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37286 0.38177 Eigenvalues --- 0.53929 0.69570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.67977204D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.28377 -2.28377 Iteration 1 RMS(Cart)= 0.24986780 RMS(Int)= 0.75124715 Iteration 2 RMS(Cart)= 0.16090962 RMS(Int)= 0.66741041 Iteration 3 RMS(Cart)= 0.15907048 RMS(Int)= 0.58440114 Iteration 4 RMS(Cart)= 0.15886275 RMS(Int)= 0.50189950 Iteration 5 RMS(Cart)= 0.15763948 RMS(Int)= 0.42002100 Iteration 6 RMS(Cart)= 0.15523427 RMS(Int)= 0.33920488 Iteration 7 RMS(Cart)= 0.15181811 RMS(Int)= 0.26043047 Iteration 8 RMS(Cart)= 0.14757314 RMS(Int)= 0.18628371 Iteration 9 RMS(Cart)= 0.11882199 RMS(Int)= 0.12305390 Iteration 10 RMS(Cart)= 0.10573750 RMS(Int)= 0.06373082 Iteration 11 RMS(Cart)= 0.10612408 RMS(Int)= 0.00798728 Iteration 12 RMS(Cart)= 0.01224214 RMS(Int)= 0.00098567 Iteration 13 RMS(Cart)= 0.00011984 RMS(Int)= 0.00098292 Iteration 14 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098292 Iteration 1 RMS(Cart)= 0.23940894 RMS(Int)= 0.68631848 Iteration 2 RMS(Cart)= 0.16059239 RMS(Int)= 0.60252102 Iteration 3 RMS(Cart)= 0.15922170 RMS(Int)= 0.51950980 Iteration 4 RMS(Cart)= 0.15896071 RMS(Int)= 0.43704316 Iteration 5 RMS(Cart)= 0.15769167 RMS(Int)= 0.35532738 Iteration 6 RMS(Cart)= 0.15525893 RMS(Int)= 0.27501890 Iteration 7 RMS(Cart)= 0.15181643 RMS(Int)= 0.19782466 Iteration 8 RMS(Cart)= 0.14694031 RMS(Int)= 0.12940313 Iteration 9 RMS(Cart)= 0.10503744 RMS(Int)= 0.06984942 Iteration 10 RMS(Cart)= 0.10561671 RMS(Int)= 0.01224592 Iteration 11 RMS(Cart)= 0.02072900 RMS(Int)= 0.00089967 Iteration 12 RMS(Cart)= 0.00038488 RMS(Int)= 0.00086190 Iteration 13 RMS(Cart)= 0.00000013 RMS(Int)= 0.00086190 ITry= 2 IFail=0 DXMaxC= 4.25D+00 DCOld= 4.42D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.22930653 RMS(Int)= 0.62145174 Iteration 2 RMS(Cart)= 0.16032555 RMS(Int)= 0.53767842 Iteration 3 RMS(Cart)= 0.15936081 RMS(Int)= 0.45466100 Iteration 4 RMS(Cart)= 0.15904763 RMS(Int)= 0.37224179 Iteration 5 RMS(Cart)= 0.15773462 RMS(Int)= 0.29076493 Iteration 6 RMS(Cart)= 0.15527504 RMS(Int)= 0.21130735 Iteration 7 RMS(Cart)= 0.15180708 RMS(Int)= 0.13739833 Iteration 8 RMS(Cart)= 0.11095776 RMS(Int)= 0.07607740 Iteration 9 RMS(Cart)= 0.10525451 RMS(Int)= 0.01766892 Iteration 10 RMS(Cart)= 0.03062734 RMS(Int)= 0.00094563 Iteration 11 RMS(Cart)= 0.00083984 RMS(Int)= 0.00074952 Iteration 12 RMS(Cart)= 0.00000049 RMS(Int)= 0.00074952 ITry= 3 IFail=0 DXMaxC= 3.99D+00 DCOld= 4.25D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.21976118 RMS(Int)= 0.55665832 Iteration 2 RMS(Cart)= 0.15999686 RMS(Int)= 0.47289203 Iteration 3 RMS(Cart)= 0.15948891 RMS(Int)= 0.38986200 Iteration 4 RMS(Cart)= 0.15912324 RMS(Int)= 0.30751069 Iteration 5 RMS(Cart)= 0.15776701 RMS(Int)= 0.22641698 Iteration 6 RMS(Cart)= 0.15528186 RMS(Int)= 0.14863364 Iteration 7 RMS(Cart)= 0.13390162 RMS(Int)= 0.08239149 Iteration 8 RMS(Cart)= 0.10479248 RMS(Int)= 0.02345352 Iteration 9 RMS(Cart)= 0.04084189 RMS(Int)= 0.00121093 Iteration 10 RMS(Cart)= 0.00147919 RMS(Int)= 0.00064587 Iteration 11 RMS(Cart)= 0.00000127 RMS(Int)= 0.00064586 Iteration 12 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064586 ITry= 4 IFail=0 DXMaxC= 3.67D+00 DCOld= 3.99D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.21066665 RMS(Int)= 0.49193717 Iteration 2 RMS(Cart)= 0.15970479 RMS(Int)= 0.40815846 Iteration 3 RMS(Cart)= 0.15960396 RMS(Int)= 0.32510830 Iteration 4 RMS(Cart)= 0.15918789 RMS(Int)= 0.24286263 Iteration 5 RMS(Cart)= 0.15778998 RMS(Int)= 0.16247750 Iteration 6 RMS(Cart)= 0.15527998 RMS(Int)= 0.08910841 Iteration 7 RMS(Cart)= 0.10605952 RMS(Int)= 0.02948571 Iteration 8 RMS(Cart)= 0.05141794 RMS(Int)= 0.00169247 Iteration 9 RMS(Cart)= 0.00229113 RMS(Int)= 0.00055100 Iteration 10 RMS(Cart)= 0.00000265 RMS(Int)= 0.00055100 Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055100 ITry= 5 IFail=0 DXMaxC= 3.29D+00 DCOld= 3.67D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.20194974 RMS(Int)= 0.42734491 Iteration 2 RMS(Cart)= 0.15946074 RMS(Int)= 0.34353251 Iteration 3 RMS(Cart)= 0.15970601 RMS(Int)= 0.26045193 Iteration 4 RMS(Cart)= 0.15924261 RMS(Int)= 0.17839200 Iteration 5 RMS(Cart)= 0.15780476 RMS(Int)= 0.09970225 Iteration 6 RMS(Cart)= 0.12183106 RMS(Int)= 0.03579187 Iteration 7 RMS(Cart)= 0.06232826 RMS(Int)= 0.00234004 Iteration 8 RMS(Cart)= 0.00324291 RMS(Int)= 0.00046502 Iteration 9 RMS(Cart)= 0.00000491 RMS(Int)= 0.00046501 Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046501 ITry= 6 IFail=0 DXMaxC= 2.87D+00 DCOld= 3.29D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48974 -0.00253 0.01308 0.00989 0.01802 2.50777 R2 2.03288 -0.00050 0.00135 0.00315 0.00292 2.03580 R3 2.02857 -0.00003 0.00153 0.00329 0.00317 2.03174 R4 2.03663 -0.00070 0.00555 0.01408 0.01259 2.04922 R5 2.86878 0.00048 -0.01544 -0.04571 -0.03830 2.83048 R6 2.91213 0.00323 -0.01029 -0.01568 -0.01814 2.89399 R7 2.05154 -0.00069 -0.00038 -0.00006 -0.00042 2.05113 R8 2.05247 0.00019 -0.00010 0.00666 0.00323 2.05570 R9 2.05031 -0.00043 -0.00048 0.00163 0.00034 2.05065 R10 2.05593 -0.00013 0.00155 0.00770 0.00540 2.06134 R11 2.85245 0.00046 -0.03027 -0.07517 -0.06785 2.78459 R12 2.49000 -0.00266 0.01262 0.00846 0.01685 2.50685 R13 2.03646 -0.00089 0.00638 0.01504 0.01390 2.05036 R14 2.02875 -0.00005 0.00150 0.00311 0.00305 2.03180 R15 2.03222 -0.00048 0.00153 0.00390 0.00348 2.03570 A1 2.13449 -0.00084 0.01578 0.03452 0.03301 2.16749 A2 2.12834 -0.00042 0.00921 0.01774 0.01805 2.14639 A3 2.02036 0.00126 -0.02495 -0.05227 -0.05111 1.96925 A4 2.08365 -0.00036 -0.00128 -0.00077 -0.00175 2.08190 A5 2.17997 -0.00036 0.02331 0.05701 0.05174 2.23171 A6 2.01951 0.00072 -0.02164 -0.05645 -0.04994 1.96957 A7 1.96120 0.00157 -0.02345 -0.04977 -0.04802 1.91318 A8 1.91929 -0.00048 0.01000 0.01399 0.01670 1.93600 A9 1.91032 -0.00117 0.02300 0.05253 0.04943 1.95975 A10 1.90262 -0.00062 0.00335 0.00680 0.00682 1.90945 A11 1.89962 0.00014 0.00821 0.01283 0.01523 1.91485 A12 1.86836 0.00052 -0.02126 -0.03606 -0.03958 1.82878 A13 1.90870 0.00079 0.01475 0.03422 0.03265 1.94135 A14 1.90106 -0.00050 0.00443 0.00339 0.00449 1.90555 A15 1.95349 0.00009 -0.02608 -0.07429 -0.06361 1.88988 A16 1.86818 0.00022 -0.01906 -0.03510 -0.03624 1.83194 A17 1.92052 -0.00096 0.03574 0.08865 0.08083 2.00135 A18 1.90981 0.00038 -0.00974 -0.01603 -0.01879 1.89103 A19 2.18080 -0.00062 0.02339 0.05538 0.05041 2.23122 A20 2.01450 0.00079 -0.02920 -0.07029 -0.06496 1.94954 A21 2.08785 -0.00017 0.00584 0.01461 0.01241 2.10026 A22 2.12855 -0.00039 0.01033 0.02149 0.02102 2.14957 A23 2.13408 -0.00090 0.01369 0.02859 0.02793 2.16201 A24 2.02053 0.00129 -0.02408 -0.04998 -0.04913 1.97140 D1 3.13621 -0.00010 -0.01104 -0.02736 -0.02486 3.11135 D2 -0.01712 -0.00034 0.01619 -0.04946 -0.00839 -0.02552 D3 -0.00527 -0.00005 -0.02635 -0.02182 -0.03740 -0.04267 D4 3.12458 -0.00029 0.00088 -0.04391 -0.02093 3.10365 D5 2.87334 -0.00086 -0.44202 -1.78707 -1.33530 1.53803 D6 0.75061 -0.00080 -0.43746 -1.77180 -1.32306 -0.57245 D7 -1.29723 -0.00046 -0.43101 -1.76727 -1.31490 -2.61213 D8 -0.27961 -0.00110 -0.41546 -1.80813 -1.31947 -1.59908 D9 -2.40234 -0.00103 -0.41090 -1.79286 -1.30723 2.57362 D10 1.83301 -0.00069 -0.40445 -1.78833 -1.29907 0.53394 D11 2.94542 0.00034 -0.12031 -0.03312 -0.13688 2.80854 D12 0.90921 -0.00007 -0.10823 -0.01213 -0.11419 0.79502 D13 -1.20490 -0.00027 -0.08202 0.05351 -0.05555 -1.26045 D14 -1.20556 0.00034 -0.12088 -0.04372 -0.14262 -1.34818 D15 3.04141 -0.00007 -0.10879 -0.02274 -0.11993 2.92149 D16 0.92730 -0.00027 -0.08259 0.04291 -0.06129 0.86601 D17 0.82667 0.00070 -0.13984 -0.07588 -0.17772 0.64895 D18 -1.20954 0.00028 -0.12775 -0.05489 -0.15503 -1.36457 D19 2.95954 0.00008 -0.10154 0.01075 -0.09639 2.86314 D20 -2.26888 0.00004 0.48390 1.21518 1.09175 -1.17713 D21 0.86338 0.00009 0.43929 1.17771 1.02953 1.89291 D22 -0.14279 0.00043 0.51016 1.27039 1.14469 1.00190 D23 2.98948 0.00047 0.46555 1.23292 1.08246 -2.21125 D24 1.90526 0.00035 0.50226 1.27017 1.13606 3.04132 D25 -1.24566 0.00039 0.45764 1.23270 1.07383 -0.17183 D26 -3.14104 -0.00002 -0.04419 -0.05039 -0.07014 3.07200 D27 0.00890 -0.00041 -0.02202 -0.06516 -0.05536 -0.04645 D28 0.01024 -0.00007 0.00197 -0.01105 -0.00279 0.00745 D29 -3.12300 -0.00046 0.02415 -0.02582 0.01200 -3.11101 Item Value Threshold Converged? Maximum Force 0.003229 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 2.869692 0.001800 NO RMS Displacement 0.925799 0.001200 NO Predicted change in Energy=-5.044342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.009890 -0.060865 0.738449 2 6 0 -2.416330 0.480357 -0.317883 3 1 0 -2.683731 0.081679 1.755243 4 1 0 -3.882383 -0.684669 0.663800 5 1 0 -2.795389 0.260621 -1.309828 6 6 0 -1.231192 1.396074 -0.337823 7 6 0 0.056786 0.569068 -0.387455 8 1 0 -1.217776 2.031919 0.541741 9 1 0 -1.256963 2.085881 -1.178585 10 1 0 0.894221 1.166349 -0.733179 11 1 0 -0.052656 -0.220301 -1.132297 12 6 0 0.252904 -0.060549 0.930288 13 6 0 0.529127 0.534295 2.083389 14 1 0 0.074639 -1.130206 0.894349 15 1 0 0.596466 0.005056 3.016872 16 1 0 0.688711 1.594404 2.189037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327054 0.000000 3 H 1.077297 2.127980 0.000000 4 H 1.075150 2.114308 1.793127 0.000000 5 H 2.084419 1.084400 3.072320 2.443428 0.000000 6 C 2.538661 1.497827 2.866780 3.515900 2.163506 7 C 3.327008 2.475684 3.512711 4.265448 3.013439 8 H 2.762266 2.140754 2.724894 3.807214 3.009097 9 H 3.369910 2.159316 3.828817 4.238297 2.390722 10 H 4.349003 3.406289 4.491157 5.309780 3.842666 11 H 3.502905 2.596372 3.918117 4.255398 2.790230 12 C 3.268429 2.995884 3.053622 4.190601 3.796493 13 C 3.832457 3.800623 3.261135 4.791923 4.758279 14 H 3.268350 3.204426 3.133434 3.988694 3.876836 15 H 4.266305 4.519230 3.515291 5.106148 5.503664 16 H 4.303926 4.143311 3.721543 5.330612 5.114683 6 7 8 9 10 6 C 0.000000 7 C 1.531434 0.000000 8 H 1.085409 2.151243 0.000000 9 H 1.087832 2.156976 1.721619 0.000000 10 H 2.174043 1.085157 2.614414 2.381495 0.000000 11 H 2.152395 1.090812 3.038487 2.602109 1.725882 12 C 2.435652 1.473542 2.586946 3.366632 2.164183 13 C 3.115069 2.515827 2.769698 4.029642 2.909611 14 H 3.099280 2.128585 3.434196 4.051350 2.931676 15 H 4.065617 3.492679 3.677760 5.036555 3.937022 16 H 3.179683 2.844109 2.557283 3.920214 2.960542 11 12 13 14 15 11 H 0.000000 12 C 2.091207 0.000000 13 C 3.353882 1.326567 0.000000 14 H 2.225180 1.085005 2.095456 0.000000 15 H 4.205680 2.115696 1.075183 2.462971 0.000000 16 H 3.856688 2.124440 1.077246 3.078441 1.794393 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 1.780263 -1.172272 0.052803 2 6 0 1.634824 0.146556 0.028064 3 1 0 1.079494 -1.866790 -0.379790 4 1 0 2.626300 -1.659410 0.503208 5 1 0 2.376291 0.771171 0.513870 6 6 0 0.531514 0.938182 -0.604012 7 6 0 -0.615656 1.110470 0.395793 8 1 0 0.161074 0.443076 -1.496064 9 1 0 0.868362 1.913787 -0.947679 10 1 0 -1.264522 1.932507 0.111553 11 1 0 -0.206067 1.397216 1.365269 12 6 0 -1.297046 -0.187442 0.545657 13 6 0 -2.015311 -0.838793 -0.359672 14 1 0 -1.094925 -0.637438 1.512034 15 1 0 -2.430259 -1.815923 -0.189224 16 1 0 -2.227275 -0.458399 -1.344979 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4523872 2.5693547 2.0473270 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 223.5530397733 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= 1.04D-02 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= 0.989194 0.143174 -0.017360 0.026347 Ang= 16.86 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=4723815. 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) = -231.679419911 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0016 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 0.003652266 0.005799368 -0.001982070 2 6 -0.020882556 -0.005770116 -0.002840848 3 1 0.003123574 0.005674809 -0.004580189 4 1 0.002399521 -0.001556808 -0.006698652 5 1 -0.001556396 -0.001987099 0.006155855 6 6 0.000445072 0.017581558 0.003519431 7 6 0.004504927 0.004881423 -0.022850410 8 1 0.000983540 -0.003734061 0.000739103 9 1 -0.005862078 -0.006165857 -0.002957155 10 1 0.001227872 0.003300356 0.007633886 11 1 -0.001356107 0.004464741 0.001081569 12 6 0.010122840 -0.021308658 0.029317936 13 6 -0.000329724 -0.002041864 -0.006583204 14 1 0.003786275 0.005822827 0.010071290 15 1 -0.000202909 -0.004678597 -0.003877844 16 1 -0.000056115 -0.000282022 -0.006148698 ------------------------------------------------------------------- Cartesian Forces: Max 0.029317936 RMS 0.008484033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031752664 RMS 0.007998938 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 9.39D-03 DEPred=-5.04D-03 R=-1.86D+00 Trust test=-1.86D+00 RLast= 4.22D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00253 0.00460 0.01352 0.01428 Eigenvalues --- 0.02682 0.02690 0.02750 0.02819 0.04153 Eigenvalues --- 0.04224 0.05413 0.05617 0.08710 0.08996 Eigenvalues --- 0.12498 0.13262 0.15978 0.16000 0.16000 Eigenvalues --- 0.16090 0.16104 0.16484 0.21390 0.22002 Eigenvalues --- 0.22329 0.24514 0.28282 0.29395 0.34732 Eigenvalues --- 0.36766 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37277 0.37284 0.38572 Eigenvalues --- 0.53931 0.72674 RFO step: Lambda=-1.28125824D-03 EMin= 1.47262761D-03 Quartic linear search produced a step of -0.72721. Iteration 1 RMS(Cart)= 0.18778460 RMS(Int)= 0.25500836 Iteration 2 RMS(Cart)= 0.16225752 RMS(Int)= 0.17207840 Iteration 3 RMS(Cart)= 0.15961676 RMS(Int)= 0.09247777 Iteration 4 RMS(Cart)= 0.12682826 RMS(Int)= 0.02800743 Iteration 5 RMS(Cart)= 0.04847668 RMS(Int)= 0.00126098 Iteration 6 RMS(Cart)= 0.00177164 RMS(Int)= 0.00015130 Iteration 7 RMS(Cart)= 0.00000160 RMS(Int)= 0.00015129 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50777 -0.01870 -0.01311 -0.00276 -0.01587 2.49190 R2 2.03580 -0.00263 -0.00212 -0.00162 -0.00375 2.03205 R3 2.03174 -0.00058 -0.00230 -0.00038 -0.00268 2.02905 R4 2.04922 -0.00468 -0.00916 -0.00198 -0.01113 2.03809 R5 2.83048 0.00904 0.02785 0.00486 0.03271 2.86319 R6 2.89399 0.01992 0.01319 0.01237 0.02556 2.91955 R7 2.05113 -0.00158 0.00030 -0.00209 -0.00179 2.04933 R8 2.05570 -0.00149 -0.00235 -0.00194 -0.00429 2.05142 R9 2.05065 0.00033 -0.00025 -0.00081 -0.00106 2.04959 R10 2.06134 -0.00383 -0.00393 -0.00333 -0.00726 2.05408 R11 2.78459 0.03175 0.04934 0.02169 0.07103 2.85563 R12 2.50685 -0.01770 -0.01225 -0.00242 -0.01467 2.49218 R13 2.05036 -0.00670 -0.01011 -0.00304 -0.01315 2.03721 R14 2.03180 -0.00108 -0.00222 -0.00071 -0.00293 2.02887 R15 2.03570 -0.00089 -0.00253 -0.00044 -0.00296 2.03274 A1 2.16749 -0.00524 -0.02400 -0.00528 -0.02930 2.13819 A2 2.14639 -0.00398 -0.01312 -0.00532 -0.01847 2.12792 A3 1.96925 0.00923 0.03717 0.01067 0.04782 2.01707 A4 2.08190 -0.00068 0.00127 -0.00173 -0.00044 2.08147 A5 2.23171 -0.00830 -0.03762 -0.00746 -0.04506 2.18665 A6 1.96957 0.00897 0.03632 0.00913 0.04547 2.01504 A7 1.91318 0.01283 0.03492 0.00357 0.03840 1.95159 A8 1.93600 -0.00270 -0.01215 0.00302 -0.00921 1.92679 A9 1.95975 -0.00927 -0.03595 -0.01336 -0.04928 1.91046 A10 1.90945 -0.00391 -0.00496 0.00287 -0.00220 1.90725 A11 1.91485 -0.00217 -0.01108 -0.00329 -0.01440 1.90046 A12 1.82878 0.00463 0.02878 0.00748 0.03633 1.86510 A13 1.94135 -0.00706 -0.02374 -0.00832 -0.03184 1.90950 A14 1.90555 -0.00866 -0.00326 -0.00493 -0.00846 1.89709 A15 1.88988 0.02484 0.04626 0.01814 0.06446 1.95434 A16 1.83194 0.00575 0.02636 0.00212 0.02838 1.86032 A17 2.00135 -0.01255 -0.05878 -0.01053 -0.06911 1.93224 A18 1.89103 -0.00353 0.01366 0.00302 0.01661 1.90763 A19 2.23122 -0.00935 -0.03666 -0.00822 -0.04523 2.18599 A20 1.94954 0.01512 0.04724 0.01723 0.06413 2.01366 A21 2.10026 -0.00567 -0.00902 -0.00736 -0.01672 2.08353 A22 2.14957 -0.00388 -0.01529 -0.00483 -0.02016 2.12941 A23 2.16201 -0.00416 -0.02031 -0.00412 -0.02448 2.13753 A24 1.97140 0.00807 0.03573 0.00917 0.04485 2.01625 D1 3.11135 0.00177 0.01808 0.00668 0.02486 3.13621 D2 -0.02552 0.00226 0.00610 0.02321 0.02921 0.00369 D3 -0.04267 0.00246 0.02720 0.01362 0.04092 -0.00175 D4 3.10365 0.00295 0.01522 0.03014 0.04526 -3.13427 D5 1.53803 0.00178 0.97105 -0.07081 0.90017 2.43821 D6 -0.57245 -0.00006 0.96215 -0.07870 0.88332 0.31087 D7 -2.61213 0.00181 0.95621 -0.08156 0.87463 -1.73750 D8 -1.59908 0.00226 0.95954 -0.05515 0.90447 -0.69462 D9 2.57362 0.00042 0.95064 -0.06304 0.88762 -2.82195 D10 0.53394 0.00229 0.94470 -0.06589 0.87892 1.41286 D11 2.80854 -0.00173 0.09954 -0.00706 0.09250 2.90104 D12 0.79502 0.00046 0.08304 -0.00197 0.08100 0.87602 D13 -1.26045 -0.00459 0.04040 -0.01313 0.02724 -1.23322 D14 -1.34818 0.00059 0.10372 0.00078 0.10456 -1.24362 D15 2.92149 0.00278 0.08721 0.00587 0.09306 3.01455 D16 0.86601 -0.00226 0.04457 -0.00529 0.03929 0.90531 D17 0.64895 0.00277 0.12924 0.00951 0.13880 0.78775 D18 -1.36457 0.00496 0.11274 0.01460 0.12730 -1.23727 D19 2.86314 -0.00008 0.07010 0.00344 0.07353 2.93668 D20 -1.17713 -0.00182 -0.79394 0.08343 -0.71055 -1.88768 D21 1.89291 -0.00026 -0.74869 0.11039 -0.63788 1.25503 D22 1.00190 -0.00056 -0.83243 0.07920 -0.75356 0.24834 D23 -2.21125 0.00100 -0.78718 0.10615 -0.68088 -2.89213 D24 3.04132 -0.00333 -0.82616 0.07756 -0.74893 2.29239 D25 -0.17183 -0.00177 -0.78091 0.10451 -0.67626 -0.84809 D26 3.07200 0.00208 0.05101 0.01972 0.07039 -3.14079 D27 -0.04645 0.00042 0.04026 0.00667 0.04659 0.00013 D28 0.00745 -0.00032 0.00203 -0.01017 -0.00781 -0.00036 D29 -3.11101 -0.00198 -0.00872 -0.02322 -0.03161 3.14057 Item Value Threshold Converged? Maximum Force 0.031753 0.000450 NO RMS Force 0.007999 0.000300 NO Maximum Displacement 2.218689 0.001800 NO RMS Displacement 0.643596 0.001200 NO Predicted change in Energy=-3.917172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.577889 0.145387 0.402797 2 6 0 -2.453847 0.208274 -0.283815 3 1 0 -3.857811 0.893274 1.122944 4 1 0 -4.274050 -0.662721 0.279451 5 1 0 -2.222840 -0.573791 -0.989642 6 6 0 -1.415567 1.305255 -0.164482 7 6 0 0.022454 0.742603 -0.213728 8 1 0 -1.552818 1.856709 0.759161 9 1 0 -1.543522 2.014248 -0.976520 10 1 0 0.722517 1.556011 -0.370677 11 1 0 0.110579 0.086605 -1.075939 12 6 0 0.371157 -0.028487 1.038210 13 6 0 1.203304 0.379567 1.976436 14 1 0 -0.115163 -0.984975 1.142169 15 1 0 1.414195 -0.212618 2.846798 16 1 0 1.715846 1.323772 1.922955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318659 0.000000 3 H 1.075315 2.102215 0.000000 4 H 1.073729 2.095004 1.818201 0.000000 5 H 2.071777 1.078509 3.047692 2.413705 0.000000 6 C 2.518478 1.515135 2.791370 3.498705 2.205310 7 C 3.701248 2.534262 4.106805 4.547319 2.715931 8 H 2.675169 2.148718 2.524587 3.739352 3.068317 9 H 3.087686 2.137773 3.319678 4.024849 2.675741 10 H 4.591472 3.451555 4.863078 5.505554 3.687045 11 H 3.974281 2.686735 4.608027 4.650113 2.426606 12 C 4.003616 3.128011 4.329086 4.749307 3.337418 13 C 5.038947 4.302654 5.158219 5.828167 4.630872 14 H 3.716835 2.987761 4.187553 4.259633 3.025887 15 H 5.569759 4.993960 5.655857 6.256996 5.298750 16 H 5.632326 4.847732 5.647211 6.521205 5.253305 6 7 8 9 10 6 C 0.000000 7 C 1.544961 0.000000 8 H 1.084461 2.160839 0.000000 9 H 1.085564 2.156667 1.742841 0.000000 10 H 2.162591 1.084598 2.558144 2.389971 0.000000 11 H 2.155222 1.086972 3.044297 2.541996 1.740981 12 C 2.533321 1.511133 2.708045 3.449333 2.149198 13 C 3.506980 2.514561 3.355579 4.351688 2.669104 14 H 2.939989 2.200436 3.207602 3.940100 3.073600 15 H 4.402193 3.495169 4.176543 5.322103 3.736123 16 H 3.763440 2.787606 3.510356 4.416695 2.510256 11 12 13 14 15 11 H 0.000000 12 C 2.133254 0.000000 13 C 3.255283 1.318804 0.000000 14 H 2.473711 1.078046 2.072759 0.000000 15 H 4.144492 2.095906 1.073633 2.416864 0.000000 16 H 3.619507 2.102276 1.075677 3.048365 1.817958 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 2.492746 -0.816576 -0.149270 2 6 0 1.646221 0.076506 0.324713 3 1 0 2.515985 -1.097050 -1.187103 4 1 0 3.204511 -1.314963 0.481520 5 1 0 1.665290 0.314745 1.376407 6 6 0 0.607036 0.817241 -0.492011 7 6 0 -0.730751 0.953630 0.268665 8 1 0 0.433179 0.308180 -1.433652 9 1 0 0.976553 1.808951 -0.733706 10 1 0 -1.356723 1.684716 -0.231362 11 1 0 -0.528330 1.345932 1.261959 12 6 0 -1.449009 -0.370219 0.391355 13 6 0 -2.543694 -0.705724 -0.263125 14 1 0 -1.006348 -1.074131 1.077461 15 1 0 -3.012274 -1.663195 -0.135178 16 1 0 -3.027137 -0.042324 -0.958298 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4747604 1.7991889 1.6162607 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 216.4738913029 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= 9.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994159 0.107722 -0.006603 0.001115 Ang= 12.39 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998255 -0.050985 0.010673 -0.027818 Ang= -6.77 deg. Keep R1 ints in memory in canonical form, NReq=4722944. 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) = -231.690676141 A.U. after 11 cycles NFock= 11 Conv=0.93D-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 0.001701200 -0.000118422 -0.000204661 2 6 -0.002224587 -0.000266224 0.003807938 3 1 0.001849746 0.000103021 -0.000206513 4 1 0.000285005 0.000046026 -0.001324469 5 1 -0.000598650 0.001620996 -0.000564933 6 6 -0.003712651 0.000093432 0.001059975 7 6 0.003716264 0.000490100 -0.000603904 8 1 -0.000522777 -0.000964485 -0.000098663 9 1 0.000043823 -0.001066368 -0.002790579 10 1 0.000320668 0.000173851 0.003034654 11 1 -0.000170167 -0.000050648 -0.000024435 12 6 0.002446103 -0.001686284 0.001214291 13 6 -0.001053436 0.000632305 -0.001995612 14 1 -0.000308131 0.001941239 0.000566116 15 1 -0.001224933 -0.000564861 -0.000191444 16 1 -0.000547477 -0.000383680 -0.001677761 ------------------------------------------------------------------- Cartesian Forces: Max 0.003807938 RMS 0.001479220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004630431 RMS 0.001301193 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 DE= -1.87D-03 DEPred=-3.92D-03 R= 4.77D-01 Trust test= 4.77D-01 RLast= 1.43D+00 DXMaxT set to 7.14D-01 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00263 0.00543 0.01378 0.01405 Eigenvalues --- 0.02684 0.02688 0.02804 0.02811 0.04023 Eigenvalues --- 0.04106 0.05359 0.05665 0.09114 0.09426 Eigenvalues --- 0.12770 0.13443 0.15986 0.16000 0.16005 Eigenvalues --- 0.16091 0.16219 0.16431 0.21484 0.22084 Eigenvalues --- 0.22547 0.24643 0.28612 0.29440 0.35105 Eigenvalues --- 0.36785 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37277 0.37322 0.38541 Eigenvalues --- 0.53934 0.71966 RFO step: Lambda=-1.52324457D-03 EMin= 6.62543107D-04 Quartic linear search produced a step of 0.16945. Iteration 1 RMS(Cart)= 0.12101240 RMS(Int)= 0.01731260 Iteration 2 RMS(Cart)= 0.02997766 RMS(Int)= 0.00051007 Iteration 3 RMS(Cart)= 0.00067407 RMS(Int)= 0.00008634 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00008634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49190 -0.00418 0.00037 0.00008 0.00044 2.49235 R2 2.03205 -0.00055 -0.00014 -0.00090 -0.00104 2.03102 R3 2.02905 -0.00007 0.00008 0.00019 0.00028 2.02933 R4 2.03809 -0.00093 0.00025 -0.00051 -0.00026 2.03782 R5 2.86319 -0.00182 -0.00095 -0.00868 -0.00963 2.85356 R6 2.91955 0.00275 0.00126 0.00384 0.00509 2.92465 R7 2.04933 -0.00051 -0.00037 -0.00142 -0.00180 2.04754 R8 2.05142 0.00139 -0.00018 0.00179 0.00161 2.05303 R9 2.04959 -0.00010 -0.00012 -0.00049 -0.00061 2.04898 R10 2.05408 0.00004 -0.00031 -0.00084 -0.00115 2.05292 R11 2.85563 -0.00185 0.00054 -0.00806 -0.00752 2.84811 R12 2.49218 -0.00463 0.00037 -0.00058 -0.00021 2.49197 R13 2.03721 -0.00153 0.00013 -0.00173 -0.00160 2.03561 R14 2.02887 -0.00008 0.00002 0.00007 0.00009 2.02896 R15 2.03274 -0.00051 0.00009 -0.00042 -0.00033 2.03240 A1 2.13819 -0.00152 0.00063 -0.00308 -0.00246 2.13573 A2 2.12792 -0.00031 -0.00007 0.00057 0.00048 2.12840 A3 2.01707 0.00184 -0.00056 0.00254 0.00197 2.01904 A4 2.08147 0.00074 -0.00037 0.00362 0.00323 2.08470 A5 2.18665 -0.00077 0.00113 0.00160 0.00271 2.18935 A6 2.01504 0.00003 -0.00076 -0.00512 -0.00590 2.00914 A7 1.95159 0.00218 -0.00163 -0.00326 -0.00490 1.94668 A8 1.92679 -0.00130 0.00127 -0.00522 -0.00397 1.92282 A9 1.91046 -0.00096 0.00003 0.00247 0.00250 1.91296 A10 1.90725 -0.00073 0.00078 -0.00162 -0.00086 1.90638 A11 1.90046 -0.00047 0.00014 0.00133 0.00147 1.90193 A12 1.86510 0.00125 -0.00055 0.00685 0.00630 1.87140 A13 1.90950 0.00127 0.00014 0.00539 0.00551 1.91501 A14 1.89709 -0.00014 -0.00067 0.00192 0.00122 1.89831 A15 1.95434 -0.00114 0.00014 -0.00913 -0.00900 1.94534 A16 1.86032 0.00062 -0.00133 0.00630 0.00495 1.86527 A17 1.93224 -0.00113 0.00199 -0.00256 -0.00056 1.93169 A18 1.90763 0.00061 -0.00037 -0.00109 -0.00147 1.90616 A19 2.18599 -0.00268 0.00088 -0.00585 -0.00537 2.18061 A20 2.01366 0.00141 -0.00014 0.00094 0.00040 2.01406 A21 2.08353 0.00127 -0.00073 0.00496 0.00382 2.08735 A22 2.12941 -0.00055 0.00014 -0.00041 -0.00028 2.12912 A23 2.13753 -0.00139 0.00058 -0.00236 -0.00180 2.13573 A24 2.01625 0.00194 -0.00073 0.00278 0.00203 2.01828 D1 3.13621 -0.00027 0.00000 0.00018 0.00019 3.13640 D2 0.00369 -0.00088 0.00353 -0.01333 -0.00982 -0.00612 D3 -0.00175 -0.00042 0.00060 -0.01004 -0.00943 -0.01119 D4 -3.13427 -0.00103 0.00412 -0.02355 -0.01944 3.12947 D5 2.43821 -0.00075 -0.07373 -0.17603 -0.24977 2.18844 D6 0.31087 -0.00040 -0.07451 -0.16805 -0.24258 0.06829 D7 -1.73750 -0.00057 -0.07460 -0.17480 -0.24942 -1.98691 D8 -0.69462 -0.00134 -0.07032 -0.18913 -0.25943 -0.95405 D9 -2.82195 -0.00099 -0.07110 -0.18114 -0.25224 -3.07420 D10 1.41286 -0.00117 -0.07119 -0.18790 -0.25908 1.15378 D11 2.90104 0.00143 -0.00752 0.03562 0.02811 2.92915 D12 0.87602 0.00007 -0.00562 0.02408 0.01845 0.89447 D13 -1.23322 0.00012 -0.00480 0.02995 0.02515 -1.20807 D14 -1.24362 0.00073 -0.00645 0.02568 0.01925 -1.22438 D15 3.01455 -0.00063 -0.00455 0.01413 0.00958 3.02413 D16 0.90531 -0.00058 -0.00373 0.02001 0.01628 0.92159 D17 0.78775 0.00155 -0.00660 0.03372 0.02714 0.81488 D18 -1.23727 0.00019 -0.00470 0.02217 0.01747 -1.21980 D19 2.93668 0.00024 -0.00387 0.02805 0.02417 2.96084 D20 -1.88768 -0.00037 0.06459 -0.00640 0.05816 -1.82952 D21 1.25503 -0.00109 0.06636 -0.06144 0.00495 1.25998 D22 0.24834 -0.00034 0.06628 -0.00772 0.05854 0.30688 D23 -2.89213 -0.00106 0.06805 -0.06276 0.00533 -2.88681 D24 2.29239 0.00012 0.06560 -0.00220 0.06336 2.35574 D25 -0.84809 -0.00060 0.06737 -0.05724 0.01015 -0.83794 D26 -3.14079 -0.00088 0.00004 -0.04957 -0.04955 3.09284 D27 0.00013 -0.00086 -0.00149 -0.03609 -0.03760 -0.03747 D28 -0.00036 -0.00013 -0.00180 0.00749 0.00573 0.00537 D29 3.14057 -0.00011 -0.00332 0.02097 0.01768 -3.12494 Item Value Threshold Converged? Maximum Force 0.004630 0.000450 NO RMS Force 0.001301 0.000300 NO Maximum Displacement 0.506955 0.001800 NO RMS Displacement 0.147265 0.001200 NO Predicted change in Energy=-1.051913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.447185 0.086614 0.511031 2 6 0 -2.447950 0.255552 -0.333047 3 1 0 -3.589542 0.719200 1.368174 4 1 0 -4.175488 -0.691761 0.380967 5 1 0 -2.347263 -0.410181 -1.175391 6 6 0 -1.390971 1.329516 -0.234994 7 6 0 0.034327 0.726458 -0.244476 8 1 0 -1.528072 1.906969 0.671508 9 1 0 -1.489757 2.015649 -1.071514 10 1 0 0.764311 1.515003 -0.389296 11 1 0 0.123742 0.054260 -1.093201 12 6 0 0.318966 -0.035826 1.024151 13 6 0 1.086509 0.393119 2.006918 14 1 0 -0.195772 -0.976902 1.123040 15 1 0 1.222030 -0.170840 2.910452 16 1 0 1.608658 1.332283 1.961797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318893 0.000000 3 H 1.074767 2.100560 0.000000 4 H 1.073876 2.095615 1.818989 0.000000 5 H 2.073802 1.078370 3.047700 2.417425 0.000000 6 C 2.515825 1.510039 2.788610 3.495497 2.196676 7 C 3.619547 2.528102 3.966500 4.486097 2.798307 8 H 2.649989 2.140674 2.479072 3.721105 3.074295 9 H 3.171301 2.135746 3.470152 4.080799 2.575026 10 H 4.537354 3.450797 4.762146 5.464863 3.742482 11 H 3.914860 2.689229 4.504330 4.605767 2.515616 12 C 3.802918 3.095596 3.995604 4.587380 3.476622 13 C 4.783933 4.241081 4.730727 5.613314 4.750071 14 H 3.475242 2.951515 3.801911 4.058339 3.198886 15 H 5.255956 4.916386 5.130499 5.983549 5.430584 16 H 5.405365 4.783485 5.267784 6.328675 5.341108 6 7 8 9 10 6 C 0.000000 7 C 1.547657 0.000000 8 H 1.083510 2.161880 0.000000 9 H 1.086418 2.160750 1.746828 0.000000 10 H 2.168745 1.084275 2.556162 2.407673 0.000000 11 H 2.158043 1.086361 3.045524 2.539862 1.743439 12 C 2.524577 1.507153 2.703768 3.445554 2.145049 13 C 3.470002 2.507384 3.303195 4.329723 2.665385 14 H 2.931266 2.196470 3.208678 3.930118 3.068959 15 H 4.355763 3.488460 4.110136 5.290612 3.733619 16 H 3.718020 2.777261 3.440085 4.389550 2.504785 11 12 13 14 15 11 H 0.000000 12 C 2.128240 0.000000 13 C 3.263814 1.318691 0.000000 14 H 2.465179 1.077199 2.074233 0.000000 15 H 4.157661 2.095682 1.073680 2.419657 0.000000 16 H 3.629233 2.101001 1.075501 3.048248 1.819012 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 2.323900 -0.931618 -0.119554 2 6 0 1.660688 0.136975 0.277609 3 1 0 2.156720 -1.389534 -1.077409 4 1 0 3.071724 -1.397126 0.494669 5 1 0 1.862953 0.555058 1.250839 6 6 0 0.607001 0.862042 -0.525035 7 6 0 -0.718645 0.991296 0.263128 8 1 0 0.419654 0.338431 -1.454943 9 1 0 0.963728 1.855646 -0.781555 10 1 0 -1.376393 1.691552 -0.239525 11 1 0 -0.503475 1.408451 1.242854 12 6 0 -1.393159 -0.346040 0.430678 13 6 0 -2.454871 -0.745897 -0.241504 14 1 0 -0.919296 -1.018594 1.126008 15 1 0 -2.871461 -1.727410 -0.115511 16 1 0 -2.953646 -0.117023 -0.957355 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8361755 1.9378789 1.6885785 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 217.7170795215 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= 9.47D-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= 0.999761 0.020712 -0.005388 0.004482 Ang= 2.51 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=4723151. 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) = -231.691751050 A.U. after 13 cycles NFock= 13 Conv=0.19D-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 0.001657276 0.000369066 -0.001251650 2 6 -0.003468001 -0.000489172 0.001309362 3 1 0.001300048 0.000603187 -0.000529759 4 1 0.000823756 -0.000400448 -0.000610147 5 1 -0.000542703 0.000814533 0.000127489 6 6 -0.002312087 0.000563893 0.002012279 7 6 0.003870893 -0.000903956 -0.002501629 8 1 0.000116808 -0.000244265 0.000377628 9 1 -0.000162058 -0.001400588 -0.001771506 10 1 -0.000158140 0.000675103 0.002363779 11 1 -0.000233275 0.000374928 -0.000923192 12 6 -0.000173340 0.000140526 0.004987554 13 6 -0.000896964 -0.000053193 -0.001717583 14 1 0.000625425 0.001192645 0.000268085 15 1 -0.000120661 -0.000963273 -0.000704811 16 1 -0.000326978 -0.000278987 -0.001435899 ------------------------------------------------------------------- Cartesian Forces: Max 0.004987554 RMS 0.001453688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004468481 RMS 0.001100254 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.07D-03 DEPred=-1.05D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.34D-01 DXNew= 1.2000D+00 1.9019D+00 Trust test= 1.02D+00 RLast= 6.34D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00131 0.00240 0.00335 0.01384 0.01591 Eigenvalues --- 0.02678 0.02688 0.02760 0.03083 0.04001 Eigenvalues --- 0.04309 0.05242 0.05384 0.09058 0.09489 Eigenvalues --- 0.12634 0.13349 0.15486 0.15991 0.16002 Eigenvalues --- 0.16005 0.16109 0.16329 0.20932 0.21946 Eigenvalues --- 0.22186 0.24617 0.27801 0.29372 0.35087 Eigenvalues --- 0.36801 0.37207 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37247 0.37278 0.37297 0.38519 Eigenvalues --- 0.53954 0.67256 RFO step: Lambda=-1.03688673D-03 EMin= 1.31216568D-03 Quartic linear search produced a step of 0.29885. Iteration 1 RMS(Cart)= 0.09081774 RMS(Int)= 0.00413329 Iteration 2 RMS(Cart)= 0.00600836 RMS(Int)= 0.00004985 Iteration 3 RMS(Cart)= 0.00001732 RMS(Int)= 0.00004893 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49235 -0.00447 0.00013 -0.00367 -0.00354 2.48881 R2 2.03102 -0.00024 -0.00031 -0.00046 -0.00077 2.03024 R3 2.02933 -0.00019 0.00008 -0.00042 -0.00034 2.02899 R4 2.03782 -0.00065 -0.00008 -0.00137 -0.00145 2.03638 R5 2.85356 -0.00042 -0.00288 -0.00436 -0.00724 2.84632 R6 2.92465 0.00231 0.00152 0.00433 0.00585 2.93050 R7 2.04754 0.00017 -0.00054 0.00038 -0.00016 2.04738 R8 2.05303 0.00049 0.00048 0.00085 0.00133 2.05436 R9 2.04898 0.00007 -0.00018 -0.00044 -0.00062 2.04836 R10 2.05292 0.00047 -0.00035 0.00128 0.00093 2.05386 R11 2.84811 0.00099 -0.00225 -0.00387 -0.00612 2.84198 R12 2.49197 -0.00408 -0.00006 -0.00292 -0.00299 2.48898 R13 2.03561 -0.00132 -0.00048 -0.00329 -0.00377 2.03184 R14 2.02896 -0.00010 0.00003 -0.00004 -0.00002 2.02894 R15 2.03240 -0.00034 -0.00010 -0.00101 -0.00111 2.03130 A1 2.13573 -0.00135 -0.00074 -0.00774 -0.00848 2.12725 A2 2.12840 -0.00035 0.00014 -0.00011 0.00003 2.12843 A3 2.01904 0.00171 0.00059 0.00789 0.00847 2.02751 A4 2.08470 0.00059 0.00097 0.00411 0.00504 2.08973 A5 2.18935 -0.00134 0.00081 -0.00462 -0.00385 2.18550 A6 2.00914 0.00075 -0.00176 0.00052 -0.00128 2.00785 A7 1.94668 0.00200 -0.00146 0.00228 0.00080 1.94749 A8 1.92282 -0.00048 -0.00119 0.00016 -0.00103 1.92179 A9 1.91296 -0.00124 0.00075 -0.00623 -0.00549 1.90747 A10 1.90638 -0.00087 -0.00026 -0.00381 -0.00408 1.90231 A11 1.90193 -0.00047 0.00044 -0.00199 -0.00155 1.90037 A12 1.87140 0.00103 0.00188 0.00988 0.01177 1.88317 A13 1.91501 0.00039 0.00165 0.00070 0.00217 1.91718 A14 1.89831 -0.00073 0.00036 0.00085 0.00124 1.89955 A15 1.94534 -0.00016 -0.00269 -0.01117 -0.01393 1.93141 A16 1.86527 0.00057 0.00148 0.01016 0.01165 1.87692 A17 1.93169 -0.00106 -0.00017 -0.01145 -0.01168 1.92000 A18 1.90616 0.00102 -0.00044 0.01212 0.01171 1.91787 A19 2.18061 -0.00173 -0.00161 -0.00715 -0.00891 2.17170 A20 2.01406 0.00121 0.00012 0.00199 0.00195 2.01601 A21 2.08735 0.00055 0.00114 0.00661 0.00760 2.09495 A22 2.12912 -0.00042 -0.00008 -0.00091 -0.00106 2.12806 A23 2.13573 -0.00119 -0.00054 -0.00655 -0.00716 2.12857 A24 2.01828 0.00162 0.00061 0.00769 0.00823 2.02651 D1 3.13640 -0.00009 0.00006 -0.00943 -0.00938 3.12702 D2 -0.00612 -0.00003 -0.00293 0.01027 0.00735 0.00123 D3 -0.01119 0.00030 -0.00282 -0.00161 -0.00444 -0.01563 D4 3.12947 0.00035 -0.00581 0.01809 0.01229 -3.14142 D5 2.18844 -0.00042 -0.07464 -0.05232 -0.12695 2.06149 D6 0.06829 -0.00032 -0.07250 -0.04913 -0.12162 -0.05332 D7 -1.98691 -0.00055 -0.07454 -0.05752 -0.13205 -2.11896 D8 -0.95405 -0.00037 -0.07753 -0.03337 -0.11091 -1.06496 D9 -3.07420 -0.00027 -0.07538 -0.03018 -0.10558 3.10341 D10 1.15378 -0.00050 -0.07743 -0.03857 -0.11601 1.03778 D11 2.92915 0.00054 0.00840 0.03204 0.04045 2.96960 D12 0.89447 0.00004 0.00551 0.01897 0.02448 0.91895 D13 -1.20807 -0.00064 0.00751 0.01034 0.01785 -1.19022 D14 -1.22438 0.00065 0.00575 0.03114 0.03690 -1.18748 D15 3.02413 0.00015 0.00286 0.01807 0.02093 3.04506 D16 0.92159 -0.00053 0.00486 0.00943 0.01430 0.93589 D17 0.81488 0.00113 0.00811 0.03971 0.04783 0.86271 D18 -1.21980 0.00063 0.00522 0.02665 0.03186 -1.18794 D19 2.96084 -0.00005 0.00722 0.01801 0.02523 2.98608 D20 -1.82952 -0.00088 0.01738 -0.17281 -0.15551 -1.98502 D21 1.25998 -0.00029 0.00148 -0.13978 -0.13839 1.12160 D22 0.30688 -0.00124 0.01749 -0.18778 -0.17020 0.13668 D23 -2.88681 -0.00064 0.00159 -0.15475 -0.15308 -3.03989 D24 2.35574 -0.00054 0.01894 -0.17478 -0.15584 2.19991 D25 -0.83794 0.00005 0.00303 -0.14175 -0.13872 -0.97666 D26 3.09284 0.00086 -0.01481 0.03378 0.01897 3.11181 D27 -0.03747 -0.00008 -0.01124 0.00858 -0.00265 -0.04012 D28 0.00537 0.00023 0.00171 -0.00039 0.00131 0.00668 D29 -3.12494 -0.00071 0.00528 -0.02559 -0.02031 3.13794 Item Value Threshold Converged? Maximum Force 0.004468 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.335364 0.001800 NO RMS Displacement 0.091238 0.001200 NO Predicted change in Energy=-7.107968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.394617 0.039243 0.522887 2 6 0 -2.453879 0.268003 -0.369984 3 1 0 -3.483087 0.627631 1.417437 4 1 0 -4.117478 -0.744860 0.398465 5 1 0 -2.388815 -0.352364 -1.248700 6 6 0 -1.405105 1.344496 -0.270482 7 6 0 0.024437 0.745423 -0.221915 8 1 0 -1.567540 1.941771 0.618725 9 1 0 -1.482064 2.001691 -1.133039 10 1 0 0.758540 1.536174 -0.325583 11 1 0 0.150322 0.069246 -1.063454 12 6 0 0.245521 0.003881 1.067656 13 6 0 1.097200 0.372732 2.002200 14 1 0 -0.373239 -0.862959 1.215274 15 1 0 1.203584 -0.172771 2.920829 16 1 0 1.732762 1.231777 1.885803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317019 0.000000 3 H 1.074359 2.093675 0.000000 4 H 1.073697 2.093793 1.823317 0.000000 5 H 2.074491 1.077604 3.044028 2.419810 0.000000 6 C 2.508243 1.506208 2.771457 3.488533 2.191787 7 C 3.569783 2.528221 3.873509 4.445365 2.843099 8 H 2.639510 2.136502 2.456466 3.710618 3.069988 9 H 3.201743 2.128932 3.520946 4.102981 2.525302 10 H 4.495489 3.453963 4.674929 5.431658 3.784781 11 H 3.883809 2.702270 4.434892 4.584112 2.580559 12 C 3.680846 3.069744 3.796567 4.477073 3.525924 13 C 4.740887 4.271813 4.624494 5.569007 4.821454 14 H 3.228327 2.849769 3.454545 3.834116 3.224039 15 H 5.190234 4.939713 4.986553 5.916359 5.506592 16 H 5.437802 4.852359 5.271568 6.351737 5.414980 6 7 8 9 10 6 C 0.000000 7 C 1.550754 0.000000 8 H 1.083427 2.161554 0.000000 9 H 1.087122 2.162846 1.754872 0.000000 10 H 2.172817 1.083947 2.543004 2.426726 0.000000 11 H 2.162040 1.086853 3.047479 2.530587 1.751075 12 C 2.512455 1.503913 2.691495 3.437856 2.133595 13 C 3.517235 2.497279 3.387731 4.374453 2.624283 14 H 2.853958 2.193297 3.106242 3.866561 3.067736 15 H 4.392246 3.479986 4.177331 5.326804 3.695639 16 H 3.808999 2.756336 3.605768 4.476749 2.435568 11 12 13 14 15 11 H 0.000000 12 C 2.134236 0.000000 13 C 3.222874 1.317111 0.000000 14 H 2.517086 1.075205 2.075663 0.000000 15 H 4.128249 2.093643 1.073671 2.423148 0.000000 16 H 3.543122 2.094989 1.074916 3.045122 1.823201 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 2.255612 -0.971115 -0.123816 2 6 0 1.679381 0.146291 0.268486 3 1 0 2.009684 -1.438245 -1.059527 4 1 0 2.998432 -1.466965 0.472151 5 1 0 1.942619 0.577835 1.220172 6 6 0 0.631651 0.901802 -0.506194 7 6 0 -0.707380 0.980116 0.272074 8 1 0 0.456621 0.421994 -1.461684 9 1 0 0.985989 1.911272 -0.699191 10 1 0 -1.381345 1.669341 -0.223589 11 1 0 -0.512499 1.371226 1.267215 12 6 0 -1.343300 -0.379059 0.372095 13 6 0 -2.477618 -0.714935 -0.206949 14 1 0 -0.790552 -1.108489 0.936423 15 1 0 -2.882254 -1.706514 -0.130720 16 1 0 -3.056776 -0.010062 -0.775433 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8402899 1.9771579 1.6970421 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3471537950 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= 0.999917 -0.011331 -0.003513 0.004952 Ang= -1.47 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) = -231.692455333 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0017 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 0.000290849 0.000029106 -0.000400427 2 6 -0.001407905 -0.001862654 -0.000128651 3 1 0.000057590 0.000515478 -0.000218972 4 1 0.000452154 -0.000151095 -0.000200705 5 1 -0.000935215 0.000299480 -0.000141575 6 6 -0.000380951 0.002149554 -0.000103189 7 6 0.000407669 -0.000391129 -0.001276848 8 1 0.000146679 0.000533165 -0.000161527 9 1 0.000019038 -0.000468567 -0.000099947 10 1 -0.000440860 0.000650215 0.000291188 11 1 0.000053774 0.000241638 -0.000268626 12 6 0.001991570 -0.000827937 0.003055109 13 6 0.000353959 -0.001190624 -0.000683043 14 1 0.000042102 0.000334077 0.000600066 15 1 -0.000172880 -0.000189833 -0.000249794 16 1 -0.000477574 0.000329126 -0.000013061 ------------------------------------------------------------------- Cartesian Forces: Max 0.003055109 RMS 0.000820813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003513417 RMS 0.000832637 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 Update second derivatives using D2CorX and points 7 8 DE= -7.04D-04 DEPred=-7.11D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 2.0182D+00 1.4559D+00 Trust test= 9.91D-01 RLast= 4.85D-01 DXMaxT set to 1.46D+00 ITU= 1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00135 0.00222 0.00325 0.01387 0.01596 Eigenvalues --- 0.02687 0.02700 0.02847 0.03088 0.04119 Eigenvalues --- 0.04274 0.05396 0.05497 0.08998 0.09337 Eigenvalues --- 0.12638 0.13482 0.15511 0.15999 0.16004 Eigenvalues --- 0.16019 0.16109 0.16339 0.21052 0.22086 Eigenvalues --- 0.22776 0.24736 0.28308 0.29492 0.36535 Eigenvalues --- 0.36835 0.37197 0.37225 0.37230 0.37230 Eigenvalues --- 0.37233 0.37241 0.37296 0.37304 0.38969 Eigenvalues --- 0.53954 0.62700 RFO step: Lambda=-2.99930980D-04 EMin= 1.35138596D-03 Quartic linear search produced a step of 0.17481. Iteration 1 RMS(Cart)= 0.05236625 RMS(Int)= 0.00126746 Iteration 2 RMS(Cart)= 0.00189166 RMS(Int)= 0.00002030 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00002025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48881 -0.00120 -0.00062 0.00082 0.00020 2.48900 R2 2.03024 0.00010 -0.00013 0.00051 0.00038 2.03062 R3 2.02899 -0.00017 -0.00006 -0.00057 -0.00062 2.02837 R4 2.03638 -0.00011 -0.00025 0.00003 -0.00022 2.03616 R5 2.84632 0.00198 -0.00127 0.00653 0.00527 2.85159 R6 2.93050 0.00207 0.00102 0.00385 0.00487 2.93537 R7 2.04738 0.00014 -0.00003 0.00024 0.00021 2.04759 R8 2.05436 -0.00021 0.00023 -0.00084 -0.00061 2.05376 R9 2.04836 0.00015 -0.00011 0.00003 -0.00008 2.04828 R10 2.05386 0.00006 0.00016 0.00002 0.00018 2.05404 R11 2.84198 0.00334 -0.00107 0.00848 0.00741 2.84940 R12 2.48898 -0.00116 -0.00052 0.00075 0.00022 2.48920 R13 2.03184 -0.00021 -0.00066 -0.00004 -0.00070 2.03114 R14 2.02894 -0.00013 0.00000 -0.00040 -0.00040 2.02855 R15 2.03130 -0.00002 -0.00019 -0.00004 -0.00023 2.03106 A1 2.12725 -0.00025 -0.00148 -0.00091 -0.00240 2.12485 A2 2.12843 -0.00028 0.00000 -0.00118 -0.00118 2.12725 A3 2.02751 0.00054 0.00148 0.00209 0.00357 2.03107 A4 2.08973 -0.00028 0.00088 -0.00097 -0.00015 2.08958 A5 2.18550 -0.00054 -0.00067 -0.00262 -0.00335 2.18215 A6 2.00785 0.00082 -0.00022 0.00388 0.00359 2.01145 A7 1.94749 0.00114 0.00014 0.00259 0.00272 1.95020 A8 1.92179 0.00002 -0.00018 0.00485 0.00466 1.92644 A9 1.90747 -0.00060 -0.00096 -0.00178 -0.00274 1.90473 A10 1.90231 -0.00032 -0.00071 0.00150 0.00077 1.90308 A11 1.90037 -0.00041 -0.00027 -0.00514 -0.00541 1.89496 A12 1.88317 0.00013 0.00206 -0.00228 -0.00022 1.88295 A13 1.91718 -0.00142 0.00038 -0.00942 -0.00907 1.90812 A14 1.89955 -0.00109 0.00022 -0.00239 -0.00221 1.89734 A15 1.93141 0.00351 -0.00244 0.01309 0.01064 1.94206 A16 1.87692 0.00062 0.00204 -0.00072 0.00130 1.87822 A17 1.92000 -0.00096 -0.00204 -0.00044 -0.00246 1.91754 A18 1.91787 -0.00076 0.00205 -0.00059 0.00145 1.91932 A19 2.17170 0.00038 -0.00156 0.00167 0.00010 2.17180 A20 2.01601 0.00032 0.00034 0.00005 0.00038 2.01639 A21 2.09495 -0.00070 0.00133 -0.00165 -0.00033 2.09462 A22 2.12806 -0.00026 -0.00019 -0.00118 -0.00142 2.12664 A23 2.12857 -0.00013 -0.00125 -0.00011 -0.00142 2.12715 A24 2.02651 0.00039 0.00144 0.00148 0.00286 2.02936 D1 3.12702 0.00049 -0.00164 0.02284 0.02118 -3.13498 D2 0.00123 0.00020 0.00128 -0.00018 0.00112 0.00235 D3 -0.01563 0.00038 -0.00078 0.01552 0.01473 -0.00090 D4 -3.14142 0.00009 0.00215 -0.00749 -0.00533 3.13643 D5 2.06149 0.00025 -0.02219 0.02114 -0.00104 2.06045 D6 -0.05332 -0.00012 -0.02126 0.01420 -0.00706 -0.06038 D7 -2.11896 0.00006 -0.02308 0.01517 -0.00790 -2.12686 D8 -1.06496 -0.00002 -0.01939 -0.00088 -0.02028 -1.08523 D9 3.10341 -0.00039 -0.01846 -0.00782 -0.02629 3.07712 D10 1.03778 -0.00020 -0.02028 -0.00685 -0.02713 1.01064 D11 2.96960 -0.00054 0.00707 -0.00022 0.00686 2.97646 D12 0.91895 0.00016 0.00428 0.00744 0.01171 0.93065 D13 -1.19022 -0.00038 0.00312 0.00156 0.00467 -1.18556 D14 -1.18748 0.00001 0.00645 0.00857 0.01503 -1.17244 D15 3.04506 0.00071 0.00366 0.01623 0.01988 3.06494 D16 0.93589 0.00017 0.00250 0.01035 0.01284 0.94872 D17 0.86271 -0.00024 0.00836 0.00378 0.01215 0.87486 D18 -1.18794 0.00046 0.00557 0.01144 0.01700 -1.17094 D19 2.98608 -0.00008 0.00441 0.00555 0.00996 2.99603 D20 -1.98502 -0.00016 -0.02718 -0.07856 -0.10575 -2.09077 D21 1.12160 0.00002 -0.02419 -0.07624 -0.10044 1.02116 D22 0.13668 -0.00026 -0.02975 -0.08205 -0.11178 0.02490 D23 -3.03989 -0.00008 -0.02676 -0.07973 -0.10648 3.13682 D24 2.19991 -0.00055 -0.02724 -0.08355 -0.11080 2.08910 D25 -0.97666 -0.00037 -0.02425 -0.08124 -0.10550 -1.08216 D26 3.11181 0.00018 0.00332 0.00050 0.00382 3.11563 D27 -0.04012 0.00055 -0.00046 0.02349 0.02303 -0.01709 D28 0.00668 -0.00002 0.00023 -0.00195 -0.00172 0.00496 D29 3.13794 0.00034 -0.00355 0.02104 0.01749 -3.12776 Item Value Threshold Converged? Maximum Force 0.003513 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.184687 0.001800 NO RMS Displacement 0.052055 0.001200 NO Predicted change in Energy=-1.823934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.411613 0.027718 0.501786 2 6 0 -2.460393 0.254120 -0.380675 3 1 0 -3.516050 0.627837 1.387012 4 1 0 -4.128260 -0.760939 0.373132 5 1 0 -2.389458 -0.364199 -1.260238 6 6 0 -1.422226 1.344098 -0.274723 7 6 0 0.016113 0.762920 -0.195687 8 1 0 -1.605042 1.955420 0.601018 9 1 0 -1.488771 1.985657 -1.149429 10 1 0 0.734449 1.569194 -0.289300 11 1 0 0.166570 0.089215 -1.035299 12 6 0 0.238169 0.026815 1.101390 13 6 0 1.153790 0.347374 1.992443 14 1 0 -0.431602 -0.792484 1.289608 15 1 0 1.260372 -0.192125 2.914342 16 1 0 1.830494 1.168493 1.840740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317124 0.000000 3 H 1.074558 2.092557 0.000000 4 H 1.073366 2.092929 1.825227 0.000000 5 H 2.074399 1.077488 3.043235 2.418416 0.000000 6 C 2.508682 1.508996 2.767397 3.489057 2.196601 7 C 3.574395 2.534991 3.872901 4.452137 2.861894 8 H 2.643782 2.142375 2.456057 3.714454 3.075746 9 H 3.202711 2.129143 3.519526 4.102302 2.518995 10 H 4.493528 3.456123 4.665074 5.432704 3.799937 11 H 3.894844 2.712317 4.440653 4.599131 2.605659 12 C 3.698707 3.087138 3.812738 4.496289 3.554519 13 C 4.813226 4.324662 4.717268 5.634765 4.862188 14 H 3.189649 2.828643 3.397149 3.808701 3.243200 15 H 5.262718 4.990027 5.081268 5.984869 5.547792 16 H 5.529363 4.917568 5.392932 6.432988 5.456483 6 7 8 9 10 6 C 0.000000 7 C 1.553330 0.000000 8 H 1.083540 2.164472 0.000000 9 H 1.086801 2.160876 1.754565 0.000000 10 H 2.168439 1.083904 2.532795 2.419911 0.000000 11 H 2.162749 1.086951 3.049404 2.519855 1.751953 12 C 2.527021 1.507836 2.714280 3.447545 2.135239 13 C 3.573424 2.500980 3.483249 4.420233 2.622030 14 H 2.827270 2.196778 3.066284 3.845072 3.070855 15 H 4.441447 3.483185 4.263099 5.367938 3.693530 16 H 3.884097 2.757445 3.736184 4.541629 2.428775 11 12 13 14 15 11 H 0.000000 12 C 2.138799 0.000000 13 C 3.195070 1.317230 0.000000 14 H 2.557420 1.074835 2.075264 0.000000 15 H 4.107947 2.092756 1.073461 2.421357 0.000000 16 H 3.493578 2.094174 1.074792 3.044052 1.824539 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 2.277048 -0.966280 -0.130135 2 6 0 1.690716 0.137367 0.285792 3 1 0 2.047156 -1.403495 -1.084423 4 1 0 3.014680 -1.474011 0.461662 5 1 0 1.950472 0.551000 1.246216 6 6 0 0.651859 0.910910 -0.488467 7 6 0 -0.705900 0.963169 0.264259 8 1 0 0.498339 0.464517 -1.463774 9 1 0 1.003788 1.928128 -0.638629 10 1 0 -1.367496 1.660053 -0.237231 11 1 0 -0.533072 1.338993 1.269420 12 6 0 -1.349168 -0.399106 0.327368 13 6 0 -2.527983 -0.690559 -0.183068 14 1 0 -0.765904 -1.165132 0.805153 15 1 0 -2.936780 -1.681949 -0.134618 16 1 0 -3.130616 0.048892 -0.678269 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9897700 1.9372308 1.6659148 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 217.7860009118 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= 9.76D-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= 0.999962 -0.008629 0.000337 0.001503 Ang= -1.00 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=4723089. 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) = -231.692632512 A.U. after 11 cycles NFock= 11 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 0.000582353 0.000325982 -0.000588412 2 6 -0.001413751 0.000499551 -0.000023240 3 1 0.000098317 -0.000146222 0.000023764 4 1 0.000112285 -0.000166171 0.000021009 5 1 0.000070170 -0.000156604 0.000335757 6 6 0.000420880 -0.000083077 -0.000213733 7 6 -0.000598173 0.000006259 0.000041207 8 1 -0.000272429 0.000031131 -0.000032645 9 1 -0.000052302 -0.000165106 -0.000051960 10 1 0.000308180 0.000077556 0.000047925 11 1 0.000063864 -0.000092563 0.000029324 12 6 0.001307032 0.000638371 0.001170323 13 6 -0.001256184 0.000027324 -0.000516472 14 1 0.000212838 -0.000309421 0.000027410 15 1 0.000211830 -0.000323193 -0.000220950 16 1 0.000205091 -0.000163818 -0.000049308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001413751 RMS 0.000452128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001498650 RMS 0.000351221 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 8 9 DE= -1.77D-04 DEPred=-1.82D-04 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 2.4485D+00 8.1598D-01 Trust test= 9.71D-01 RLast= 2.72D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00143 0.00231 0.00315 0.01422 0.01658 Eigenvalues --- 0.02672 0.02690 0.02872 0.03363 0.04063 Eigenvalues --- 0.04238 0.05371 0.05476 0.09036 0.09544 Eigenvalues --- 0.12717 0.13400 0.15557 0.15988 0.16000 Eigenvalues --- 0.16009 0.16112 0.16351 0.21115 0.21928 Eigenvalues --- 0.22359 0.24094 0.28396 0.29456 0.34446 Eigenvalues --- 0.36830 0.37212 0.37226 0.37230 0.37230 Eigenvalues --- 0.37234 0.37240 0.37278 0.37311 0.37960 Eigenvalues --- 0.53974 0.59650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.95461958D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05677 -0.05677 Iteration 1 RMS(Cart)= 0.01443870 RMS(Int)= 0.00009267 Iteration 2 RMS(Cart)= 0.00013416 RMS(Int)= 0.00001553 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48900 -0.00094 0.00001 -0.00131 -0.00130 2.48770 R2 2.03062 -0.00007 0.00002 0.00005 0.00008 2.03069 R3 2.02837 0.00004 -0.00004 0.00012 0.00008 2.02845 R4 2.03616 -0.00018 -0.00001 -0.00013 -0.00015 2.03601 R5 2.85159 0.00014 0.00030 0.00019 0.00049 2.85208 R6 2.93537 0.00050 0.00028 0.00145 0.00172 2.93709 R7 2.04759 0.00004 0.00001 0.00036 0.00038 2.04797 R8 2.05376 -0.00005 -0.00003 0.00001 -0.00003 2.05373 R9 2.04828 0.00026 0.00000 0.00095 0.00094 2.04923 R10 2.05404 0.00004 0.00001 0.00036 0.00037 2.05441 R11 2.84940 0.00052 0.00042 0.00127 0.00169 2.85109 R12 2.48920 -0.00123 0.00001 -0.00195 -0.00194 2.48726 R13 2.03114 0.00011 -0.00004 0.00066 0.00062 2.03176 R14 2.02855 -0.00001 -0.00002 0.00000 -0.00002 2.02853 R15 2.03106 0.00001 -0.00001 0.00020 0.00019 2.03125 A1 2.12485 0.00006 -0.00014 0.00114 0.00099 2.12583 A2 2.12725 -0.00010 -0.00007 -0.00017 -0.00025 2.12700 A3 2.03107 0.00004 0.00020 -0.00091 -0.00072 2.03035 A4 2.08958 -0.00017 -0.00001 -0.00070 -0.00075 2.08883 A5 2.18215 0.00007 -0.00019 0.00120 0.00096 2.18311 A6 2.01145 0.00010 0.00020 -0.00044 -0.00028 2.01117 A7 1.95020 0.00068 0.00015 0.00263 0.00278 1.95298 A8 1.92644 -0.00034 0.00026 -0.00072 -0.00047 1.92597 A9 1.90473 -0.00029 -0.00016 -0.00116 -0.00132 1.90341 A10 1.90308 0.00004 0.00004 0.00255 0.00259 1.90566 A11 1.89496 -0.00020 -0.00031 -0.00224 -0.00255 1.89241 A12 1.88295 0.00009 -0.00001 -0.00121 -0.00122 1.88173 A13 1.90812 -0.00026 -0.00051 -0.00103 -0.00155 1.90657 A14 1.89734 -0.00038 -0.00013 -0.00138 -0.00150 1.89584 A15 1.94206 0.00150 0.00060 0.00885 0.00945 1.95150 A16 1.87822 0.00018 0.00007 -0.00210 -0.00204 1.87618 A17 1.91754 -0.00056 -0.00014 -0.00077 -0.00092 1.91663 A18 1.91932 -0.00051 0.00008 -0.00394 -0.00386 1.91546 A19 2.17180 0.00036 0.00001 0.00300 0.00296 2.17476 A20 2.01639 0.00000 0.00002 -0.00125 -0.00127 2.01512 A21 2.09462 -0.00035 -0.00002 -0.00131 -0.00137 2.09325 A22 2.12664 -0.00017 -0.00008 -0.00069 -0.00081 2.12583 A23 2.12715 0.00016 -0.00008 0.00198 0.00187 2.12902 A24 2.02936 0.00001 0.00016 -0.00117 -0.00104 2.02832 D1 -3.13498 -0.00027 0.00120 -0.01344 -0.01224 3.13596 D2 0.00235 -0.00001 0.00006 0.00594 0.00600 0.00835 D3 -0.00090 0.00003 0.00084 -0.00457 -0.00373 -0.00463 D4 3.13643 0.00029 -0.00030 0.01482 0.01451 -3.13224 D5 2.06045 -0.00005 -0.00006 -0.02985 -0.02991 2.03054 D6 -0.06038 -0.00033 -0.00040 -0.03438 -0.03478 -0.09516 D7 -2.12686 -0.00006 -0.00045 -0.03176 -0.03221 -2.15907 D8 -1.08523 0.00020 -0.00115 -0.01124 -0.01239 -1.09762 D9 3.07712 -0.00008 -0.00149 -0.01577 -0.01726 3.05986 D10 1.01064 0.00019 -0.00154 -0.01315 -0.01469 0.99595 D11 2.97646 -0.00012 0.00039 0.00062 0.00101 2.97747 D12 0.93065 0.00004 0.00066 0.00450 0.00517 0.93582 D13 -1.18556 -0.00002 0.00026 0.00472 0.00499 -1.18057 D14 -1.17244 -0.00007 0.00085 0.00320 0.00406 -1.16839 D15 3.06494 0.00008 0.00113 0.00708 0.00821 3.07315 D16 0.94872 0.00002 0.00073 0.00730 0.00803 0.95676 D17 0.87486 -0.00005 0.00069 0.00191 0.00260 0.87747 D18 -1.17094 0.00010 0.00097 0.00579 0.00676 -1.16418 D19 2.99603 0.00004 0.00057 0.00601 0.00658 3.00261 D20 -2.09077 -0.00019 -0.00600 -0.01612 -0.02213 -2.11290 D21 1.02116 0.00010 -0.00570 0.00124 -0.00447 1.01669 D22 0.02490 0.00009 -0.00635 -0.01210 -0.01845 0.00645 D23 3.13682 0.00038 -0.00605 0.00526 -0.00079 3.13603 D24 2.08910 -0.00035 -0.00629 -0.01753 -0.02382 2.06529 D25 -1.08216 -0.00006 -0.00599 -0.00017 -0.00615 -1.08831 D26 3.11563 0.00053 0.00022 0.02110 0.02131 3.13695 D27 -0.01709 -0.00007 0.00131 0.00546 0.00677 -0.01032 D28 0.00496 0.00022 -0.00010 0.00300 0.00291 0.00786 D29 -3.12776 -0.00038 0.00099 -0.01263 -0.01164 -3.13940 Item Value Threshold Converged? Maximum Force 0.001499 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.037680 0.001800 NO RMS Displacement 0.014426 0.001200 NO Predicted change in Energy=-3.720056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.408388 0.024883 0.501633 2 6 0 -2.468396 0.260902 -0.389274 3 1 0 -3.505768 0.617604 1.392677 4 1 0 -4.118902 -0.770274 0.378731 5 1 0 -2.398838 -0.358287 -1.268241 6 6 0 -1.427541 1.348805 -0.284666 7 6 0 0.010648 0.767607 -0.187249 8 1 0 -1.619297 1.971867 0.581079 9 1 0 -1.483931 1.979948 -1.167606 10 1 0 0.729176 1.574296 -0.281597 11 1 0 0.168542 0.089890 -1.022506 12 6 0 0.232280 0.034754 1.112780 13 6 0 1.157971 0.343008 1.996219 14 1 0 -0.438347 -0.784074 1.301865 15 1 0 1.273218 -0.207700 2.910405 16 1 0 1.844117 1.155885 1.841870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316436 0.000000 3 H 1.074597 2.092540 0.000000 4 H 1.073410 2.092205 1.824890 0.000000 5 H 2.073274 1.077411 3.042719 2.416789 0.000000 6 C 2.508942 1.509257 2.768963 3.489128 2.196589 7 C 3.565951 2.538351 3.857958 4.442814 2.870854 8 H 2.645356 2.142419 2.459978 3.715953 3.075270 9 H 3.211257 2.128402 3.535372 4.110712 2.512872 10 H 4.487044 3.458478 4.653299 5.425578 3.806943 11 H 3.888657 2.717291 4.428560 4.591898 2.617764 12 C 3.691620 3.098542 3.793554 4.485497 3.570227 13 C 4.815250 4.341413 4.710640 5.630370 4.878464 14 H 3.180554 2.841307 3.373724 3.794582 3.260408 15 H 5.270077 5.010704 5.081666 5.983379 5.564868 16 H 5.537528 4.937284 5.395627 6.434941 5.474320 6 7 8 9 10 6 C 0.000000 7 C 1.554242 0.000000 8 H 1.083739 2.167323 0.000000 9 H 1.086787 2.159777 1.753935 0.000000 10 H 2.168474 1.084404 2.533297 2.418142 0.000000 11 H 2.162581 1.087146 3.051178 2.514765 1.751205 12 C 2.536649 1.508731 2.731931 3.453885 2.135739 13 C 3.591509 2.502832 3.516962 4.434976 2.624572 14 H 2.836328 2.196991 3.083730 3.851149 3.071216 15 H 4.463774 3.484360 4.306149 5.386822 3.695993 16 H 3.906804 2.762190 3.775004 4.562010 2.434599 11 12 13 14 15 11 H 0.000000 12 C 2.136949 0.000000 13 C 3.186808 1.316203 0.000000 14 H 2.556331 1.075162 2.073807 0.000000 15 H 4.095933 2.091362 1.073451 2.418484 0.000000 16 H 3.485477 2.094404 1.074890 3.043796 1.824023 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 2.268407 -0.975561 -0.132322 2 6 0 1.700318 0.136495 0.284344 3 1 0 2.027543 -1.412336 -1.084147 4 1 0 2.996651 -1.496303 0.459875 5 1 0 1.963578 0.541730 1.247305 6 6 0 0.662279 0.920032 -0.481427 7 6 0 -0.701128 0.958602 0.263758 8 1 0 0.517802 0.491872 -1.466462 9 1 0 1.012160 1.940815 -0.610622 10 1 0 -1.360002 1.662259 -0.232914 11 1 0 -0.534416 1.324037 1.273981 12 6 0 -1.350907 -0.402085 0.314609 13 6 0 -2.537685 -0.682673 -0.180590 14 1 0 -0.770126 -1.174240 0.786247 15 1 0 -2.955749 -1.669687 -0.122953 16 1 0 -3.145150 0.062993 -0.660544 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9856102 1.9337538 1.6601555 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 217.6486239197 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= 9.84D-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= 0.999994 -0.002877 -0.000056 0.001781 Ang= -0.39 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=4723117. 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) = -231.692654572 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 0.000058901 0.000003475 0.000289684 2 6 0.000589220 -0.000484301 0.000103400 3 1 -0.000028701 0.000098856 -0.000169515 4 1 -0.000088518 0.000056081 -0.000154140 5 1 -0.000216174 0.000152951 0.000002121 6 6 0.000073192 0.000272654 -0.000049800 7 6 -0.000397560 0.000339133 0.000049754 8 1 -0.000009532 -0.000185400 0.000039153 9 1 0.000050343 -0.000046579 0.000034195 10 1 0.000053953 -0.000055291 0.000134928 11 1 -0.000025227 -0.000106159 0.000081549 12 6 -0.000122090 -0.000275044 -0.000470326 13 6 0.000355738 0.000034300 -0.000100766 14 1 0.000014054 0.000108694 0.000143796 15 1 -0.000174640 0.000040363 0.000076458 16 1 -0.000132958 0.000046266 -0.000010493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589220 RMS 0.000194002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452138 RMS 0.000120023 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -2.21D-05 DEPred=-3.72D-05 R= 5.93D-01 TightC=F SS= 1.41D+00 RLast= 8.24D-02 DXNew= 2.4485D+00 2.4718D-01 Trust test= 5.93D-01 RLast= 8.24D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00144 0.00233 0.00330 0.01397 0.01780 Eigenvalues --- 0.02651 0.02716 0.02861 0.03928 0.04077 Eigenvalues --- 0.04214 0.05359 0.05514 0.09112 0.09610 Eigenvalues --- 0.12698 0.13362 0.15605 0.15907 0.16002 Eigenvalues --- 0.16008 0.16104 0.16566 0.20936 0.21401 Eigenvalues --- 0.22152 0.23663 0.28400 0.29437 0.35342 Eigenvalues --- 0.36828 0.37194 0.37225 0.37230 0.37230 Eigenvalues --- 0.37233 0.37239 0.37300 0.37320 0.37902 Eigenvalues --- 0.53975 0.58566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-3.04717564D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70485 0.33476 -0.03961 Iteration 1 RMS(Cart)= 0.00922225 RMS(Int)= 0.00004238 Iteration 2 RMS(Cart)= 0.00006553 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48770 -0.00001 0.00039 -0.00051 -0.00011 2.48759 R2 2.03069 -0.00008 -0.00001 -0.00020 -0.00021 2.03048 R3 2.02845 0.00003 -0.00005 0.00011 0.00006 2.02851 R4 2.03601 -0.00010 0.00003 -0.00035 -0.00032 2.03570 R5 2.85208 -0.00010 0.00006 -0.00021 -0.00015 2.85193 R6 2.93709 -0.00045 -0.00032 -0.00099 -0.00130 2.93579 R7 2.04797 -0.00007 -0.00010 -0.00008 -0.00018 2.04778 R8 2.05373 -0.00006 -0.00002 -0.00013 -0.00015 2.05358 R9 2.04923 -0.00002 -0.00028 0.00022 -0.00006 2.04917 R10 2.05441 0.00000 -0.00010 0.00006 -0.00004 2.05437 R11 2.85109 -0.00030 -0.00021 -0.00060 -0.00080 2.85028 R12 2.48726 0.00004 0.00058 -0.00066 -0.00008 2.48719 R13 2.03176 -0.00007 -0.00021 0.00005 -0.00016 2.03160 R14 2.02853 0.00003 -0.00001 0.00005 0.00004 2.02857 R15 2.03125 -0.00005 -0.00006 -0.00007 -0.00014 2.03111 A1 2.12583 -0.00005 -0.00039 0.00000 -0.00039 2.12545 A2 2.12700 -0.00006 0.00003 -0.00042 -0.00039 2.12661 A3 2.03035 0.00011 0.00035 0.00042 0.00077 2.03112 A4 2.08883 0.00000 0.00022 -0.00030 -0.00008 2.08875 A5 2.18311 -0.00019 -0.00042 -0.00049 -0.00090 2.18221 A6 2.01117 0.00019 0.00022 0.00082 0.00105 2.01222 A7 1.95298 -0.00017 -0.00071 0.00023 -0.00048 1.95250 A8 1.92597 -0.00002 0.00032 -0.00144 -0.00111 1.92486 A9 1.90341 0.00010 0.00028 0.00009 0.00037 1.90378 A10 1.90566 0.00006 -0.00073 0.00068 -0.00005 1.90561 A11 1.89241 0.00000 0.00054 -0.00031 0.00022 1.89263 A12 1.88173 0.00004 0.00035 0.00079 0.00114 1.88287 A13 1.90657 0.00010 0.00010 0.00107 0.00117 1.90773 A14 1.89584 0.00003 0.00036 -0.00005 0.00030 1.89614 A15 1.95150 -0.00002 -0.00237 0.00186 -0.00050 1.95100 A16 1.87618 0.00004 0.00065 0.00023 0.00088 1.87707 A17 1.91663 -0.00009 0.00017 -0.00136 -0.00118 1.91544 A18 1.91546 -0.00005 0.00120 -0.00179 -0.00059 1.91487 A19 2.17476 -0.00027 -0.00087 -0.00031 -0.00117 2.17359 A20 2.01512 0.00025 0.00039 0.00083 0.00123 2.01635 A21 2.09325 0.00002 0.00039 -0.00051 -0.00011 2.09314 A22 2.12583 -0.00007 0.00018 -0.00066 -0.00047 2.12536 A23 2.12902 -0.00004 -0.00061 0.00025 -0.00035 2.12867 A24 2.02832 0.00011 0.00042 0.00040 0.00083 2.02915 D1 3.13596 0.00024 0.00445 0.00231 0.00676 -3.14046 D2 0.00835 0.00004 -0.00173 -0.00063 -0.00236 0.00599 D3 -0.00463 -0.00004 0.00168 -0.00065 0.00103 -0.00359 D4 -3.13224 -0.00024 -0.00449 -0.00359 -0.00809 -3.14032 D5 2.03054 0.00012 0.00879 0.01132 0.02011 2.05065 D6 -0.09516 0.00018 0.00999 0.01130 0.02128 -0.07388 D7 -2.15907 0.00008 0.00919 0.01113 0.02033 -2.13875 D8 -1.09762 -0.00007 0.00285 0.00850 0.01135 -1.08627 D9 3.05986 -0.00002 0.00405 0.00848 0.01253 3.07239 D10 0.99595 -0.00011 0.00326 0.00831 0.01157 1.00752 D11 2.97747 0.00009 -0.00003 0.00080 0.00078 2.97825 D12 0.93582 -0.00003 -0.00106 -0.00004 -0.00110 0.93472 D13 -1.18057 0.00003 -0.00129 0.00105 -0.00024 -1.18081 D14 -1.16839 0.00000 -0.00060 -0.00039 -0.00099 -1.16938 D15 3.07315 -0.00012 -0.00164 -0.00123 -0.00287 3.07028 D16 0.95676 -0.00007 -0.00186 -0.00015 -0.00201 0.95475 D17 0.87747 0.00008 -0.00029 0.00076 0.00047 0.87794 D18 -1.16418 -0.00005 -0.00132 -0.00008 -0.00141 -1.16559 D19 3.00261 0.00001 -0.00155 0.00100 -0.00055 3.00206 D20 -2.11290 0.00004 0.00234 -0.00293 -0.00058 -2.11348 D21 1.01669 -0.00007 -0.00266 -0.00135 -0.00401 1.01268 D22 0.00645 0.00009 0.00102 -0.00127 -0.00025 0.00619 D23 3.13603 -0.00003 -0.00398 0.00030 -0.00368 3.13235 D24 2.06529 0.00005 0.00264 -0.00288 -0.00024 2.06505 D25 -1.08831 -0.00006 -0.00236 -0.00130 -0.00366 -1.09198 D26 3.13695 -0.00021 -0.00614 0.00214 -0.00400 3.13295 D27 -0.01032 0.00004 -0.00109 0.00000 -0.00109 -0.01141 D28 0.00786 -0.00009 -0.00093 0.00049 -0.00043 0.00743 D29 -3.13940 0.00015 0.00413 -0.00165 0.00247 -3.13693 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.032627 0.001800 NO RMS Displacement 0.009228 0.001200 NO Predicted change in Energy=-7.176211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.415804 0.028230 0.497206 2 6 0 -2.465473 0.255072 -0.384984 3 1 0 -3.523033 0.630082 1.380833 4 1 0 -4.128096 -0.764877 0.371102 5 1 0 -2.389810 -0.368991 -1.259784 6 6 0 -1.427931 1.345941 -0.279481 7 6 0 0.011362 0.768624 -0.186383 8 1 0 -1.620282 1.964668 0.589113 9 1 0 -1.487840 1.979529 -1.160339 10 1 0 0.728452 1.576746 -0.279030 11 1 0 0.169407 0.092651 -1.022998 12 6 0 0.236768 0.033566 1.111256 13 6 0 1.163922 0.342848 1.992739 14 1 0 -0.433336 -0.785090 1.302454 15 1 0 1.280172 -0.206942 2.907373 16 1 0 1.848065 1.157058 1.837043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316376 0.000000 3 H 1.074486 2.092170 0.000000 4 H 1.073443 2.091955 1.825258 0.000000 5 H 2.073032 1.077244 3.042236 2.416227 0.000000 6 C 2.508236 1.509178 2.767408 3.488510 2.197088 7 C 3.572246 2.537299 3.868760 4.449441 2.865656 8 H 2.642374 2.141479 2.455280 3.713095 3.075152 9 H 3.205008 2.128543 3.524284 4.104635 2.517735 10 H 4.491692 3.458208 4.661163 5.430647 3.804120 11 H 3.894728 2.715885 4.438620 4.598630 2.611278 12 C 3.703832 3.096757 3.816361 4.498597 3.561291 13 C 4.827991 4.339790 4.735449 5.644663 4.869767 14 H 3.194531 2.838832 3.399277 3.810391 3.250537 15 H 5.283598 5.008286 5.108984 5.999444 5.555198 16 H 5.547769 4.935342 5.416136 6.446497 5.466146 6 7 8 9 10 6 C 0.000000 7 C 1.553552 0.000000 8 H 1.083641 2.166605 0.000000 9 H 1.086708 2.159279 1.754522 0.000000 10 H 2.168699 1.084372 2.533911 2.418861 0.000000 11 H 2.162185 1.087126 3.050629 2.515082 1.751730 12 C 2.535291 1.508305 2.729547 3.452708 2.134491 13 C 3.589830 2.501650 3.514578 4.433111 2.621654 14 H 2.834260 2.197366 3.078777 3.849734 3.070686 15 H 4.461088 3.483237 4.301495 5.384128 3.693115 16 H 3.904805 2.760184 3.773460 4.559498 2.430522 11 12 13 14 15 11 H 0.000000 12 C 2.136134 0.000000 13 C 3.185330 1.316162 0.000000 14 H 2.557627 1.075079 2.073637 0.000000 15 H 4.095287 2.091070 1.073470 2.417878 0.000000 16 H 3.482914 2.094106 1.074817 3.043439 1.824447 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 2.279610 -0.967468 -0.133374 2 6 0 1.696318 0.134471 0.288939 3 1 0 2.052155 -1.396527 -1.091858 4 1 0 3.011097 -1.483799 0.458749 5 1 0 1.950761 0.535774 1.255722 6 6 0 0.660107 0.916009 -0.481181 7 6 0 -0.703703 0.957296 0.261679 8 1 0 0.517127 0.483201 -1.464294 9 1 0 1.010494 1.936138 -0.613467 10 1 0 -1.362844 1.658735 -0.237699 11 1 0 -0.538427 1.324741 1.271387 12 6 0 -1.353349 -0.402881 0.315201 13 6 0 -2.539771 -0.683206 -0.180888 14 1 0 -0.772668 -1.175468 0.786064 15 1 0 -2.956973 -1.670696 -0.124810 16 1 0 -3.145999 0.062579 -0.662057 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0205246 1.9272402 1.6579262 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 217.6417255923 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= 1.000000 -0.000072 0.000361 -0.000845 Ang= -0.11 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=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) = -231.692660667 A.U. after 9 cycles NFock= 9 Conv=0.97D-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 -0.000144360 0.000046742 0.000050166 2 6 0.000049019 0.000057977 -0.000120761 3 1 0.000031577 -0.000045945 0.000019657 4 1 0.000021988 -0.000029195 0.000021713 5 1 0.000007754 -0.000027814 0.000002546 6 6 0.000210481 -0.000060365 0.000039999 7 6 -0.000148823 0.000140336 -0.000003970 8 1 -0.000008834 0.000004164 -0.000013922 9 1 -0.000029473 -0.000007536 -0.000004617 10 1 0.000013833 -0.000029699 -0.000027343 11 1 -0.000002715 0.000003662 -0.000045697 12 6 -0.000124571 -0.000071863 -0.000112956 13 6 0.000176425 -0.000022762 0.000098164 14 1 -0.000002344 -0.000001945 0.000046450 15 1 -0.000014913 0.000021914 0.000028754 16 1 -0.000035043 0.000022330 0.000021816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210481 RMS 0.000069105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193748 RMS 0.000041752 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -6.10D-06 DEPred=-7.18D-06 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 2.4485D+00 1.3108D-01 Trust test= 8.49D-01 RLast= 4.37D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00178 0.00237 0.00329 0.01470 0.01777 Eigenvalues --- 0.02665 0.02852 0.02913 0.03823 0.04061 Eigenvalues --- 0.04207 0.05355 0.05530 0.09174 0.09472 Eigenvalues --- 0.12669 0.13489 0.15619 0.15824 0.16000 Eigenvalues --- 0.16008 0.16090 0.16204 0.21017 0.21381 Eigenvalues --- 0.22199 0.23537 0.28374 0.29588 0.35405 Eigenvalues --- 0.36830 0.37187 0.37219 0.37229 0.37230 Eigenvalues --- 0.37231 0.37241 0.37274 0.37312 0.37946 Eigenvalues --- 0.53990 0.60095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.69627217D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70511 0.20180 0.09297 0.00012 Iteration 1 RMS(Cart)= 0.00391050 RMS(Int)= 0.00000715 Iteration 2 RMS(Cart)= 0.00001006 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48759 0.00013 0.00015 0.00007 0.00022 2.48781 R2 2.03048 -0.00001 0.00006 -0.00010 -0.00005 2.03044 R3 2.02851 0.00000 -0.00003 0.00004 0.00001 2.02853 R4 2.03570 0.00001 0.00011 -0.00008 0.00002 2.03572 R5 2.85193 0.00002 0.00000 0.00001 0.00000 2.85194 R6 2.93579 -0.00015 0.00022 -0.00068 -0.00046 2.93533 R7 2.04778 -0.00001 0.00002 -0.00007 -0.00005 2.04774 R8 2.05358 0.00000 0.00005 -0.00009 -0.00004 2.05354 R9 2.04917 -0.00001 -0.00007 0.00003 -0.00004 2.04912 R10 2.05437 0.00003 -0.00002 0.00005 0.00003 2.05440 R11 2.85028 0.00010 0.00008 0.00022 0.00030 2.85058 R12 2.48719 0.00019 0.00020 0.00012 0.00032 2.48751 R13 2.03160 0.00001 -0.00001 0.00002 0.00001 2.03161 R14 2.02857 0.00001 -0.00001 0.00003 0.00002 2.02859 R15 2.03111 -0.00001 0.00002 -0.00004 -0.00002 2.03109 A1 2.12545 0.00001 0.00002 0.00000 0.00002 2.12547 A2 2.12661 0.00000 0.00014 -0.00019 -0.00005 2.12656 A3 2.03112 0.00000 -0.00016 0.00019 0.00003 2.03115 A4 2.08875 -0.00001 0.00009 -0.00015 -0.00005 2.08870 A5 2.18221 0.00000 0.00018 -0.00024 -0.00006 2.18215 A6 2.01222 0.00001 -0.00028 0.00039 0.00011 2.01233 A7 1.95250 0.00000 -0.00012 -0.00009 -0.00021 1.95229 A8 1.92486 0.00000 0.00037 -0.00032 0.00006 1.92492 A9 1.90378 -0.00002 0.00001 -0.00016 -0.00014 1.90364 A10 1.90561 0.00000 -0.00023 0.00027 0.00004 1.90566 A11 1.89263 0.00003 0.00017 0.00005 0.00022 1.89286 A12 1.88287 -0.00001 -0.00022 0.00026 0.00004 1.88291 A13 1.90773 0.00003 -0.00020 0.00036 0.00016 1.90789 A14 1.89614 -0.00001 0.00005 -0.00015 -0.00010 1.89604 A15 1.95100 -0.00005 -0.00073 0.00052 -0.00021 1.95079 A16 1.87707 -0.00002 -0.00007 -0.00011 -0.00018 1.87689 A17 1.91544 0.00001 0.00043 -0.00031 0.00012 1.91557 A18 1.91487 0.00004 0.00053 -0.00032 0.00021 1.91509 A19 2.17359 0.00001 0.00007 -0.00013 -0.00006 2.17353 A20 2.01635 0.00003 -0.00025 0.00055 0.00031 2.01666 A21 2.09314 -0.00005 0.00016 -0.00042 -0.00026 2.09288 A22 2.12536 0.00001 0.00021 -0.00018 0.00003 2.12539 A23 2.12867 -0.00001 -0.00007 0.00003 -0.00004 2.12863 A24 2.02915 -0.00001 -0.00015 0.00016 0.00001 2.02916 D1 -3.14046 -0.00006 -0.00086 -0.00043 -0.00129 3.14144 D2 0.00599 -0.00004 0.00014 -0.00050 -0.00036 0.00563 D3 -0.00359 0.00002 0.00004 0.00054 0.00058 -0.00302 D4 -3.14032 0.00005 0.00103 0.00047 0.00150 -3.13882 D5 2.05065 -0.00003 -0.00314 -0.00239 -0.00553 2.04512 D6 -0.07388 -0.00003 -0.00304 -0.00245 -0.00548 -0.07936 D7 -2.13875 -0.00001 -0.00299 -0.00248 -0.00548 -2.14422 D8 -1.08627 -0.00001 -0.00219 -0.00245 -0.00464 -1.09091 D9 3.07239 0.00000 -0.00208 -0.00251 -0.00459 3.06779 D10 1.00752 0.00001 -0.00204 -0.00255 -0.00459 1.00293 D11 2.97825 -0.00001 -0.00032 -0.00119 -0.00152 2.97673 D12 0.93472 0.00000 -0.00016 -0.00118 -0.00134 0.93338 D13 -1.18081 -0.00001 -0.00039 -0.00100 -0.00140 -1.18221 D14 -1.16938 -0.00001 -0.00009 -0.00147 -0.00156 -1.17093 D15 3.07028 0.00000 0.00008 -0.00145 -0.00138 3.06891 D16 0.95475 -0.00001 -0.00016 -0.00128 -0.00144 0.95331 D17 0.87794 0.00000 -0.00038 -0.00098 -0.00136 0.87658 D18 -1.16559 0.00001 -0.00022 -0.00096 -0.00118 -1.16677 D19 3.00206 0.00000 -0.00045 -0.00079 -0.00124 3.00082 D20 -2.11348 0.00001 0.00224 0.00187 0.00412 -2.10937 D21 1.01268 -0.00001 0.00161 0.00153 0.00314 1.01582 D22 0.00619 0.00002 0.00181 0.00245 0.00426 0.01045 D23 3.13235 0.00000 0.00117 0.00211 0.00328 3.13563 D24 2.06505 0.00002 0.00230 0.00194 0.00424 2.06930 D25 -1.09198 0.00000 0.00167 0.00160 0.00327 -1.08871 D26 3.13295 -0.00004 -0.00081 -0.00069 -0.00150 3.13145 D27 -0.01141 0.00003 -0.00031 0.00088 0.00057 -0.01084 D28 0.00743 -0.00002 -0.00014 -0.00034 -0.00049 0.00694 D29 -3.13693 0.00005 0.00035 0.00122 0.00158 -3.13535 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.013629 0.001800 NO RMS Displacement 0.003910 0.001200 NO Predicted change in Energy=-6.701723D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.412942 0.027326 0.498777 2 6 0 -2.465908 0.257114 -0.386366 3 1 0 -3.515821 0.625221 1.385571 4 1 0 -4.125641 -0.765439 0.372773 5 1 0 -2.393910 -0.363808 -1.263722 6 6 0 -1.426948 1.346580 -0.280293 7 6 0 0.011255 0.767135 -0.187594 8 1 0 -1.618388 1.965065 0.588644 9 1 0 -1.486215 1.980665 -1.160811 10 1 0 0.729691 1.573904 -0.281331 11 1 0 0.167676 0.090364 -1.023890 12 6 0 0.235939 0.032650 1.110677 13 6 0 1.161224 0.343916 1.993681 14 1 0 -0.433397 -0.786690 1.301655 15 1 0 1.276209 -0.204596 2.909256 16 1 0 1.843718 1.159705 1.839092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316492 0.000000 3 H 1.074461 2.092267 0.000000 4 H 1.073450 2.092038 1.825261 0.000000 5 H 2.073117 1.077257 3.042304 2.416261 0.000000 6 C 2.508297 1.509180 2.767463 3.488562 2.197175 7 C 3.569810 2.536920 3.864615 4.447100 2.867385 8 H 2.642599 2.141502 2.455713 3.713297 3.075117 9 H 3.206562 2.128425 3.527122 4.106037 2.516159 10 H 4.490198 3.457864 4.658641 5.429054 3.804826 11 H 3.891441 2.714776 4.433929 4.595176 2.612569 12 C 3.699835 3.097015 3.808203 4.494979 3.565257 13 C 4.822650 4.339152 4.724794 5.639942 4.873450 14 H 3.191383 2.840782 3.391442 3.807354 3.256317 15 H 5.277531 5.007768 5.096446 5.994020 5.559575 16 H 5.541769 4.933580 5.405184 6.441236 5.468641 6 7 8 9 10 6 C 0.000000 7 C 1.553312 0.000000 8 H 1.083616 2.166407 0.000000 9 H 1.086687 2.159218 1.754510 0.000000 10 H 2.168587 1.084350 2.534431 2.418508 0.000000 11 H 2.161907 1.087142 3.050376 2.515421 1.751612 12 C 2.535035 1.508462 2.728603 3.452570 2.134699 13 C 3.588165 2.501900 3.511196 4.431557 2.621979 14 H 2.835586 2.197715 3.079732 3.851029 3.070997 15 H 4.459421 3.483512 4.297833 5.382546 3.693453 16 H 3.901791 2.760342 3.768077 4.556517 2.430804 11 12 13 14 15 11 H 0.000000 12 C 2.136438 0.000000 13 C 3.187030 1.316333 0.000000 14 H 2.557083 1.075082 2.073640 0.000000 15 H 4.097009 2.091252 1.073483 2.417844 0.000000 16 H 3.485581 2.094229 1.074807 3.043443 1.824455 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 2.275742 -0.969898 -0.132712 2 6 0 1.697268 0.135732 0.286933 3 1 0 2.042594 -1.403140 -1.087914 4 1 0 3.007515 -1.486055 0.459222 5 1 0 1.956558 0.540493 1.250997 6 6 0 0.659693 0.916285 -0.482351 7 6 0 -0.702588 0.957969 0.262787 8 1 0 0.515124 0.482427 -1.464742 9 1 0 1.009853 1.936258 -0.616259 10 1 0 -1.362378 1.659831 -0.235089 11 1 0 -0.535288 1.325201 1.272257 12 6 0 -1.352520 -0.402218 0.316996 13 6 0 -2.538131 -0.683130 -0.181148 14 1 0 -0.772699 -1.174603 0.789258 15 1 0 -2.955035 -1.670796 -0.125712 16 1 0 -3.143031 0.061951 -0.665048 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086681 1.9300939 1.6595241 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 217.6639458496 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 0.000414 -0.000184 0.000223 Ang= 0.06 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) = -231.692661169 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 0.000035223 -0.000029182 -0.000006323 2 6 -0.000066414 0.000008020 0.000012844 3 1 -0.000007673 0.000009286 -0.000003053 4 1 -0.000007948 0.000006636 -0.000002451 5 1 0.000004305 -0.000006026 0.000007181 6 6 0.000056297 -0.000021801 0.000001690 7 6 -0.000032584 0.000014421 0.000015204 8 1 -0.000009250 0.000009306 -0.000002183 9 1 -0.000012045 0.000012897 -0.000002961 10 1 0.000020573 -0.000009601 0.000010945 11 1 0.000017016 -0.000005076 -0.000013806 12 6 0.000028750 0.000012879 0.000006105 13 6 -0.000066453 0.000034719 0.000006981 14 1 0.000009117 -0.000004781 -0.000007836 15 1 0.000012126 -0.000011123 -0.000008152 16 1 0.000018961 -0.000020572 -0.000014185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066453 RMS 0.000021468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036821 RMS 0.000011329 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -5.02D-07 DEPred=-6.70D-07 R= 7.48D-01 Trust test= 7.48D-01 RLast= 1.63D-02 DXMaxT set to 1.46D+00 ITU= 0 1 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00187 0.00238 0.00337 0.01441 0.01790 Eigenvalues --- 0.02660 0.02865 0.03487 0.04057 0.04132 Eigenvalues --- 0.04194 0.05355 0.05537 0.09128 0.09280 Eigenvalues --- 0.12589 0.13388 0.15602 0.15787 0.15999 Eigenvalues --- 0.16009 0.16106 0.16201 0.20740 0.21355 Eigenvalues --- 0.22174 0.23294 0.28017 0.30224 0.35326 Eigenvalues --- 0.36849 0.37161 0.37218 0.37230 0.37230 Eigenvalues --- 0.37236 0.37244 0.37256 0.37313 0.37925 Eigenvalues --- 0.54055 0.61070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.45213275D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79110 0.18423 0.02384 -0.00587 0.00670 Iteration 1 RMS(Cart)= 0.00072670 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48781 -0.00002 -0.00004 0.00001 -0.00003 2.48778 R2 2.03044 0.00000 0.00001 0.00000 0.00001 2.03045 R3 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R4 2.03572 0.00000 0.00000 0.00000 0.00001 2.03573 R5 2.85194 0.00004 -0.00003 0.00014 0.00011 2.85205 R6 2.93533 0.00000 0.00009 -0.00014 -0.00005 2.93528 R7 2.04774 0.00001 0.00001 0.00001 0.00003 2.04776 R8 2.05354 0.00001 0.00002 0.00002 0.00004 2.05358 R9 2.04912 0.00001 0.00001 0.00001 0.00002 2.04915 R10 2.05440 0.00002 -0.00001 0.00006 0.00006 2.05446 R11 2.85058 -0.00002 -0.00009 0.00005 -0.00005 2.85053 R12 2.48751 -0.00003 -0.00007 0.00002 -0.00004 2.48747 R13 2.03161 0.00000 0.00001 0.00000 0.00000 2.03161 R14 2.02859 0.00000 0.00000 0.00001 0.00001 2.02859 R15 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03109 A1 2.12547 0.00000 0.00002 -0.00001 0.00001 2.12548 A2 2.12656 0.00000 0.00003 0.00001 0.00004 2.12659 A3 2.03115 0.00000 -0.00005 0.00000 -0.00005 2.03110 A4 2.08870 -0.00001 0.00001 -0.00005 -0.00004 2.08866 A5 2.18215 0.00001 0.00006 0.00001 0.00007 2.18222 A6 2.01233 0.00000 -0.00007 0.00004 -0.00003 2.01230 A7 1.95229 0.00002 0.00004 0.00008 0.00011 1.95241 A8 1.92492 -0.00001 -0.00001 -0.00007 -0.00009 1.92483 A9 1.90364 -0.00001 0.00004 -0.00004 0.00000 1.90364 A10 1.90566 0.00000 -0.00002 0.00003 0.00001 1.90567 A11 1.89286 0.00000 -0.00001 0.00010 0.00009 1.89294 A12 1.88291 0.00000 -0.00003 -0.00010 -0.00013 1.88278 A13 1.90789 0.00002 0.00000 0.00012 0.00012 1.90802 A14 1.89604 0.00001 0.00003 0.00005 0.00008 1.89611 A15 1.95079 -0.00001 -0.00002 0.00003 0.00001 1.95080 A16 1.87689 -0.00001 0.00001 -0.00011 -0.00010 1.87679 A17 1.91557 -0.00001 0.00002 -0.00013 -0.00011 1.91546 A18 1.91509 0.00000 -0.00004 0.00003 0.00000 1.91508 A19 2.17353 0.00000 0.00004 0.00000 0.00004 2.17357 A20 2.01666 0.00000 -0.00010 0.00007 -0.00002 2.01663 A21 2.09288 0.00000 0.00006 -0.00008 -0.00002 2.09286 A22 2.12539 0.00000 0.00002 0.00001 0.00003 2.12542 A23 2.12863 0.00000 0.00002 -0.00001 0.00001 2.12864 A24 2.02916 0.00000 -0.00004 0.00000 -0.00004 2.02912 D1 3.14144 0.00001 -0.00003 0.00014 0.00011 3.14155 D2 0.00563 0.00001 0.00012 0.00024 0.00036 0.00599 D3 -0.00302 -0.00001 -0.00024 -0.00010 -0.00034 -0.00336 D4 -3.13882 -0.00001 -0.00009 0.00000 -0.00009 -3.13891 D5 2.04512 0.00000 0.00069 -0.00021 0.00048 2.04560 D6 -0.07936 -0.00001 0.00070 -0.00025 0.00045 -0.07892 D7 -2.14422 0.00001 0.00072 -0.00006 0.00066 -2.14356 D8 -1.09091 0.00000 0.00084 -0.00011 0.00072 -1.09019 D9 3.06779 0.00000 0.00084 -0.00015 0.00069 3.06848 D10 1.00293 0.00001 0.00087 0.00004 0.00090 1.00383 D11 2.97673 0.00001 0.00025 0.00074 0.00099 2.97772 D12 0.93338 0.00000 0.00022 0.00078 0.00100 0.93439 D13 -1.18221 0.00000 0.00026 0.00068 0.00095 -1.18127 D14 -1.17093 0.00001 0.00025 0.00072 0.00097 -1.16997 D15 3.06891 0.00000 0.00022 0.00076 0.00098 3.06988 D16 0.95331 0.00000 0.00026 0.00066 0.00092 0.95423 D17 0.87658 0.00000 0.00019 0.00068 0.00086 0.87744 D18 -1.16677 0.00000 0.00016 0.00071 0.00087 -1.16589 D19 3.00082 0.00000 0.00020 0.00062 0.00082 3.00164 D20 -2.10937 0.00000 -0.00012 0.00034 0.00022 -2.10915 D21 1.01582 0.00000 0.00012 0.00001 0.00013 1.01595 D22 0.01045 0.00001 -0.00012 0.00043 0.00031 0.01076 D23 3.13563 0.00001 0.00012 0.00010 0.00022 3.13585 D24 2.06930 -0.00001 -0.00012 0.00023 0.00012 2.06941 D25 -1.08871 -0.00001 0.00012 -0.00009 0.00003 -1.08868 D26 3.13145 0.00002 0.00037 -0.00014 0.00022 3.13168 D27 -0.01084 -0.00002 -0.00025 -0.00033 -0.00059 -0.01143 D28 0.00694 0.00001 0.00012 0.00020 0.00032 0.00726 D29 -3.13535 -0.00003 -0.00050 0.00000 -0.00049 -3.13585 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002023 0.001800 NO RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-5.674074D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.413011 0.027542 0.499090 2 6 0 -2.465787 0.256828 -0.385952 3 1 0 -3.516419 0.626253 1.385280 4 1 0 -4.125637 -0.765351 0.373452 5 1 0 -2.393361 -0.364879 -1.262721 6 6 0 -1.426924 1.346524 -0.280467 7 6 0 0.011411 0.767491 -0.187700 8 1 0 -1.618438 1.965324 0.588245 9 1 0 -1.486515 1.980347 -1.161175 10 1 0 0.729728 1.574450 -0.280857 11 1 0 0.168333 0.091150 -1.024290 12 6 0 0.236040 0.032506 1.110269 13 6 0 1.160850 0.343766 1.993736 14 1 0 -0.433015 -0.787204 1.300653 15 1 0 1.275936 -0.205264 2.908992 16 1 0 1.843352 1.159630 1.839566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316475 0.000000 3 H 1.074467 2.092263 0.000000 4 H 1.073452 2.092044 1.825241 0.000000 5 H 2.073080 1.077260 3.042287 2.416241 0.000000 6 C 2.508379 1.509238 2.767579 3.488650 2.197208 7 C 3.570136 2.537044 3.865204 4.447433 2.867205 8 H 2.642620 2.141499 2.455750 3.713323 3.075131 9 H 3.206449 2.128488 3.526828 4.105959 2.516499 10 H 4.490382 3.458104 4.658847 5.429305 3.805094 11 H 3.892398 2.715421 4.435060 4.596244 2.612870 12 C 3.699883 3.096589 3.809083 4.494852 3.564091 13 C 4.822258 4.338545 4.725131 5.639362 4.872280 14 H 3.191660 2.840212 3.392993 3.807314 3.254567 15 H 5.277125 5.007062 5.097037 5.993301 5.558094 16 H 5.541466 4.933220 5.405368 6.440797 5.467911 6 7 8 9 10 6 C 0.000000 7 C 1.553285 0.000000 8 H 1.083629 2.166404 0.000000 9 H 1.086706 2.159272 1.754451 0.000000 10 H 2.168663 1.084362 2.534167 2.418976 0.000000 11 H 2.161962 1.087172 3.050467 2.515219 1.751581 12 C 2.535003 1.508438 2.728989 3.452642 2.134608 13 C 3.588050 2.501883 3.511310 4.431750 2.621874 14 H 2.835594 2.197678 3.080449 3.850948 3.070921 15 H 4.459389 3.483501 4.298223 5.382777 3.693354 16 H 3.901817 2.760360 3.768148 4.556977 2.430726 11 12 13 14 15 11 H 0.000000 12 C 2.136438 0.000000 13 C 3.187066 1.316310 0.000000 14 H 2.557047 1.075083 2.073611 0.000000 15 H 4.096993 2.091249 1.073486 2.417834 0.000000 16 H 3.485543 2.094214 1.074807 3.043424 1.824436 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 2.275802 -0.969806 -0.132892 2 6 0 1.696975 0.135462 0.287166 3 1 0 2.043472 -1.402276 -1.088649 4 1 0 3.007379 -1.486250 0.459038 5 1 0 1.955548 0.539455 1.251748 6 6 0 0.659683 0.916503 -0.482117 7 6 0 -0.702829 0.958215 0.262540 8 1 0 0.515388 0.482994 -1.464717 9 1 0 1.010126 1.936441 -0.615703 10 1 0 -1.362744 1.659626 -0.235832 11 1 0 -0.536035 1.326027 1.271915 12 6 0 -1.352454 -0.402074 0.317194 13 6 0 -2.537711 -0.683601 -0.181384 14 1 0 -0.772641 -1.174051 0.790134 15 1 0 -2.954486 -1.671294 -0.125409 16 1 0 -3.142800 0.061141 -0.665570 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0068838 1.9303247 1.6596443 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 217.6645876284 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 -0.000023 0.000033 -0.000041 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) = -231.692661222 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 -0.000004316 0.000007512 -0.000000116 2 6 -0.000003347 -0.000008649 -0.000005451 3 1 0.000004396 -0.000001357 0.000001316 4 1 0.000002133 0.000000438 -0.000002549 5 1 0.000000086 0.000000555 0.000001291 6 6 0.000014854 0.000004530 0.000010074 7 6 -0.000003451 -0.000002060 -0.000010316 8 1 -0.000002862 -0.000000824 -0.000000011 9 1 -0.000002928 -0.000003105 -0.000001801 10 1 -0.000001622 0.000000571 0.000002880 11 1 0.000001057 0.000001304 0.000001791 12 6 -0.000011997 0.000000790 0.000013274 13 6 0.000003583 0.000001759 -0.000003175 14 1 0.000007260 -0.000000439 -0.000001714 15 1 -0.000002347 -0.000001203 -0.000002987 16 1 -0.000000497 0.000000177 -0.000002508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014854 RMS 0.000004926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009841 RMS 0.000003087 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -5.30D-08 DEPred=-5.67D-08 R= 9.34D-01 Trust test= 9.34D-01 RLast= 3.44D-03 DXMaxT set to 1.46D+00 ITU= 0 0 1 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00188 0.00243 0.00350 0.01545 0.01786 Eigenvalues --- 0.02675 0.02830 0.03580 0.03870 0.04067 Eigenvalues --- 0.04367 0.05363 0.05551 0.08650 0.09263 Eigenvalues --- 0.12562 0.13434 0.15615 0.15830 0.15997 Eigenvalues --- 0.16017 0.16137 0.16141 0.21172 0.21507 Eigenvalues --- 0.22170 0.23004 0.27797 0.30334 0.35366 Eigenvalues --- 0.36908 0.37174 0.37214 0.37225 0.37230 Eigenvalues --- 0.37231 0.37237 0.37309 0.37319 0.37914 Eigenvalues --- 0.54044 0.61000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.79515688D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92501 0.07674 0.00918 -0.00572 -0.00521 Iteration 1 RMS(Cart)= 0.00013127 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48778 0.00000 -0.00001 0.00001 0.00001 2.48778 R2 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R4 2.03573 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85205 0.00000 -0.00001 0.00003 0.00002 2.85207 R6 2.93528 -0.00001 0.00000 -0.00004 -0.00004 2.93524 R7 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R8 2.05358 0.00000 0.00000 0.00000 0.00000 2.05357 R9 2.04915 0.00000 0.00000 -0.00001 0.00000 2.04914 R10 2.05446 0.00000 0.00000 0.00000 0.00000 2.05445 R11 2.85053 0.00000 0.00000 0.00000 0.00000 2.85054 R12 2.48747 -0.00001 -0.00001 0.00001 0.00000 2.48747 R13 2.03161 0.00000 0.00000 -0.00001 -0.00001 2.03160 R14 2.02859 0.00000 0.00000 -0.00001 -0.00001 2.02859 R15 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A1 2.12548 0.00000 0.00000 -0.00001 -0.00001 2.12548 A2 2.12659 0.00000 -0.00001 -0.00001 -0.00001 2.12658 A3 2.03110 0.00000 0.00001 0.00002 0.00002 2.03113 A4 2.08866 0.00000 0.00000 0.00002 0.00001 2.08867 A5 2.18222 -0.00001 -0.00001 -0.00003 -0.00004 2.18218 A6 2.01230 0.00000 0.00001 0.00001 0.00002 2.01232 A7 1.95241 0.00001 0.00000 0.00002 0.00002 1.95243 A8 1.92483 0.00000 -0.00001 -0.00001 -0.00002 1.92481 A9 1.90364 -0.00001 0.00000 -0.00004 -0.00005 1.90359 A10 1.90567 0.00000 0.00001 0.00002 0.00004 1.90571 A11 1.89294 0.00000 -0.00002 0.00002 0.00000 1.89295 A12 1.88278 0.00000 0.00002 -0.00001 0.00000 1.88278 A13 1.90802 0.00000 0.00000 -0.00002 -0.00002 1.90799 A14 1.89611 0.00000 -0.00001 0.00005 0.00004 1.89616 A15 1.95080 0.00000 0.00004 -0.00003 0.00001 1.95081 A16 1.87679 0.00000 0.00001 0.00000 0.00000 1.87679 A17 1.91546 0.00000 -0.00001 -0.00004 -0.00005 1.91541 A18 1.91508 0.00000 -0.00003 0.00004 0.00001 1.91510 A19 2.17357 -0.00001 0.00000 -0.00005 -0.00005 2.17352 A20 2.01663 0.00001 0.00001 0.00003 0.00004 2.01667 A21 2.09286 0.00000 -0.00001 0.00002 0.00001 2.09287 A22 2.12542 0.00000 -0.00001 -0.00001 -0.00002 2.12540 A23 2.12864 0.00000 0.00001 -0.00001 -0.00001 2.12863 A24 2.02912 0.00000 0.00001 0.00002 0.00003 2.02915 D1 3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14148 D2 0.00599 0.00000 -0.00002 -0.00013 -0.00015 0.00584 D3 -0.00336 0.00000 0.00002 -0.00001 0.00001 -0.00335 D4 -3.13891 0.00000 0.00000 -0.00008 -0.00008 -3.13900 D5 2.04560 0.00000 0.00002 0.00005 0.00007 2.04567 D6 -0.07892 0.00000 0.00001 0.00001 0.00002 -0.07890 D7 -2.14356 0.00000 0.00000 0.00006 0.00006 -2.14350 D8 -1.09019 0.00000 0.00000 -0.00001 -0.00001 -1.09020 D9 3.06848 0.00000 -0.00001 -0.00005 -0.00006 3.06842 D10 1.00383 0.00000 -0.00003 0.00000 -0.00002 1.00381 D11 2.97772 0.00000 -0.00006 -0.00002 -0.00008 2.97764 D12 0.93439 0.00000 -0.00006 -0.00004 -0.00010 0.93429 D13 -1.18127 0.00000 -0.00005 -0.00010 -0.00015 -1.18142 D14 -1.16997 0.00000 -0.00006 0.00000 -0.00007 -1.17003 D15 3.06988 0.00000 -0.00006 -0.00002 -0.00008 3.06980 D16 0.95423 0.00000 -0.00005 -0.00008 -0.00013 0.95410 D17 0.87744 0.00000 -0.00005 0.00001 -0.00004 0.87740 D18 -1.16589 0.00000 -0.00005 -0.00001 -0.00006 -1.16595 D19 3.00164 0.00000 -0.00004 -0.00007 -0.00011 3.00154 D20 -2.10915 0.00000 -0.00013 0.00009 -0.00004 -2.10919 D21 1.01595 0.00000 -0.00007 0.00024 0.00017 1.01611 D22 0.01076 0.00000 -0.00011 0.00002 -0.00009 0.01066 D23 3.13585 0.00000 -0.00005 0.00017 0.00011 3.13596 D24 2.06941 0.00000 -0.00013 0.00002 -0.00011 2.06930 D25 -1.08868 0.00000 -0.00007 0.00017 0.00010 -1.08858 D26 3.13168 0.00000 0.00005 0.00007 0.00012 3.13180 D27 -0.01143 0.00000 0.00007 0.00000 0.00007 -0.01136 D28 0.00726 0.00000 -0.00001 -0.00008 -0.00009 0.00717 D29 -3.13585 0.00000 0.00001 -0.00015 -0.00014 -3.13599 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000400 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-3.540330D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0735 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5092 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5533 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5084 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.7812 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8449 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3736 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6712 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.0319 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.2961 -DE/DX = 0.0 ! ! A7 A(2,6,7) 111.8648 -DE/DX = 0.0 ! ! A8 A(2,6,8) 110.2846 -DE/DX = 0.0 ! ! A9 A(2,6,9) 109.0703 -DE/DX = 0.0 ! ! A10 A(7,6,8) 109.1869 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.4577 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.8754 -DE/DX = 0.0 ! ! A13 A(6,7,10) 109.3212 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.6393 -DE/DX = 0.0 ! ! A15 A(6,7,12) 111.7724 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.532 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.7476 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.7262 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.5364 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.5447 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9122 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7776 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9622 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2602 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.9973 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.3433 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.1925 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.8466 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 117.2043 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -4.5215 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -122.817 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -62.4633 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 175.811 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 57.5155 -DE/DX = 0.0 ! ! D11 D(2,6,7,10) 170.6108 -DE/DX = 0.0 ! ! D12 D(2,6,7,11) 53.5363 -DE/DX = 0.0 ! ! D13 D(2,6,7,12) -67.6816 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) -67.0342 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 175.8913 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) 54.6735 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 50.2739 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -66.8006 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 171.9815 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) -120.8453 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) 58.2094 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 0.6162 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 179.671 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) 118.5685 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) -62.3767 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 179.4319 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -0.6548 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.4158 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.6709 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.413011 0.027542 0.499090 2 6 0 -2.465787 0.256828 -0.385952 3 1 0 -3.516419 0.626253 1.385280 4 1 0 -4.125637 -0.765351 0.373452 5 1 0 -2.393361 -0.364879 -1.262721 6 6 0 -1.426924 1.346524 -0.280467 7 6 0 0.011411 0.767491 -0.187700 8 1 0 -1.618438 1.965324 0.588245 9 1 0 -1.486515 1.980347 -1.161175 10 1 0 0.729728 1.574450 -0.280857 11 1 0 0.168333 0.091150 -1.024290 12 6 0 0.236040 0.032506 1.110269 13 6 0 1.160850 0.343766 1.993736 14 1 0 -0.433015 -0.787204 1.300653 15 1 0 1.275936 -0.205264 2.908992 16 1 0 1.843352 1.159630 1.839566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316475 0.000000 3 H 1.074467 2.092263 0.000000 4 H 1.073452 2.092044 1.825241 0.000000 5 H 2.073080 1.077260 3.042287 2.416241 0.000000 6 C 2.508379 1.509238 2.767579 3.488650 2.197208 7 C 3.570136 2.537044 3.865204 4.447433 2.867205 8 H 2.642620 2.141499 2.455750 3.713323 3.075131 9 H 3.206449 2.128488 3.526828 4.105959 2.516499 10 H 4.490382 3.458104 4.658847 5.429305 3.805094 11 H 3.892398 2.715421 4.435060 4.596244 2.612870 12 C 3.699883 3.096589 3.809083 4.494852 3.564091 13 C 4.822258 4.338545 4.725131 5.639362 4.872280 14 H 3.191660 2.840212 3.392993 3.807314 3.254567 15 H 5.277125 5.007062 5.097037 5.993301 5.558094 16 H 5.541466 4.933220 5.405368 6.440797 5.467911 6 7 8 9 10 6 C 0.000000 7 C 1.553285 0.000000 8 H 1.083629 2.166404 0.000000 9 H 1.086706 2.159272 1.754451 0.000000 10 H 2.168663 1.084362 2.534167 2.418976 0.000000 11 H 2.161962 1.087172 3.050467 2.515219 1.751581 12 C 2.535003 1.508438 2.728989 3.452642 2.134608 13 C 3.588050 2.501883 3.511310 4.431750 2.621874 14 H 2.835594 2.197678 3.080449 3.850948 3.070921 15 H 4.459389 3.483501 4.298223 5.382777 3.693354 16 H 3.901817 2.760360 3.768148 4.556977 2.430726 11 12 13 14 15 11 H 0.000000 12 C 2.136438 0.000000 13 C 3.187066 1.316310 0.000000 14 H 2.557047 1.075083 2.073611 0.000000 15 H 4.096993 2.091249 1.073486 2.417834 0.000000 16 H 3.485543 2.094214 1.074807 3.043424 1.824436 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 2.275802 -0.969806 -0.132892 2 6 0 1.696975 0.135462 0.287166 3 1 0 2.043472 -1.402276 -1.088649 4 1 0 3.007379 -1.486250 0.459038 5 1 0 1.955548 0.539455 1.251748 6 6 0 0.659683 0.916503 -0.482117 7 6 0 -0.702829 0.958215 0.262540 8 1 0 0.515388 0.482994 -1.464717 9 1 0 1.010126 1.936441 -0.615703 10 1 0 -1.362744 1.659626 -0.235832 11 1 0 -0.536035 1.326027 1.271915 12 6 0 -1.352454 -0.402074 0.317194 13 6 0 -2.537711 -0.683601 -0.181384 14 1 0 -0.772641 -1.174051 0.790134 15 1 0 -2.954486 -1.671294 -0.125409 16 1 0 -3.142800 0.061141 -0.665570 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0068838 1.9303247 1.6596443 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43550 0.50524 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86676 0.87431 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96971 1.01303 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08678 1.10365 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17225 1.19478 1.29576 1.31551 1.34791 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40007 1.40321 1.43619 Alpha virt. eigenvalues -- 1.44692 1.53738 1.59660 1.63881 1.66025 Alpha virt. eigenvalues -- 1.73923 1.77060 2.01319 2.08159 2.33004 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195643 0.541982 0.399406 0.395994 -0.041059 -0.078894 2 C 0.541982 5.288886 -0.054377 -0.051576 0.397755 0.270161 3 H 0.399406 -0.054377 0.464956 -0.021371 0.002299 -0.001785 4 H 0.395994 -0.051576 -0.021371 0.466344 -0.002096 0.002579 5 H -0.041059 0.397755 0.002299 -0.002096 0.460410 -0.040633 6 C -0.078894 0.270161 -0.001785 0.002579 -0.040633 5.455927 7 C 0.000614 -0.091479 0.000001 -0.000071 0.000037 0.248878 8 H 0.001849 -0.048853 0.002247 0.000054 0.002209 0.388727 9 H 0.001060 -0.048687 0.000055 -0.000063 -0.000654 0.386851 10 H -0.000048 0.003525 0.000000 0.000001 -0.000037 -0.037503 11 H 0.000180 -0.001454 0.000006 0.000000 0.001979 -0.048719 12 C 0.000109 -0.000171 0.000066 0.000002 0.000154 -0.090466 13 C 0.000054 0.000198 0.000004 0.000000 0.000000 0.000539 14 H 0.001675 0.004261 0.000050 0.000035 0.000078 -0.001728 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000012 7 8 9 10 11 12 1 C 0.000614 0.001849 0.001060 -0.000048 0.000180 0.000109 2 C -0.091479 -0.048853 -0.048687 0.003525 -0.001454 -0.000171 3 H 0.000001 0.002247 0.000055 0.000000 0.000006 0.000066 4 H -0.000071 0.000054 -0.000063 0.000001 0.000000 0.000002 5 H 0.000037 0.002209 -0.000654 -0.000037 0.001979 0.000154 6 C 0.248878 0.388727 0.386851 -0.037503 -0.048719 -0.090466 7 C 5.462612 -0.041344 -0.044834 0.393964 0.383742 0.265653 8 H -0.041344 0.489421 -0.021920 -0.000745 0.003157 -0.000313 9 H -0.044834 -0.021920 0.503817 -0.002191 -0.000458 0.004085 10 H 0.393964 -0.000745 -0.002191 0.491662 -0.023285 -0.050603 11 H 0.383742 0.003157 -0.000458 -0.023285 0.514269 -0.048373 12 C 0.265653 -0.000313 0.004085 -0.050603 -0.048373 5.290706 13 C -0.080353 0.000863 -0.000026 0.001973 0.000665 0.544574 14 H -0.039535 0.000339 0.000020 0.002173 -0.000048 0.394984 15 H 0.002671 -0.000011 0.000001 0.000058 -0.000066 -0.051772 16 H -0.001840 0.000046 -0.000001 0.002396 0.000083 -0.054818 13 14 15 16 1 C 0.000054 0.001675 0.000000 0.000000 2 C 0.000198 0.004261 0.000001 -0.000001 3 H 0.000004 0.000050 0.000000 0.000000 4 H 0.000000 0.000035 0.000000 0.000000 5 H 0.000000 0.000078 0.000000 0.000000 6 C 0.000539 -0.001728 -0.000070 0.000012 7 C -0.080353 -0.039535 0.002671 -0.001840 8 H 0.000863 0.000339 -0.000011 0.000046 9 H -0.000026 0.000020 0.000001 -0.000001 10 H 0.001973 0.002173 0.000058 0.002396 11 H 0.000665 -0.000048 -0.000066 0.000083 12 C 0.544574 0.394984 -0.051772 -0.054818 13 C 5.195723 -0.038969 0.396778 0.399795 14 H -0.038969 0.441879 -0.001941 0.002189 15 H 0.396778 -0.001941 0.467844 -0.021974 16 H 0.399795 0.002189 -0.021974 0.472550 Mulliken charges: 1 1 C -0.418564 2 C -0.210170 3 H 0.208445 4 H 0.210169 5 H 0.219559 6 C -0.453876 7 C -0.458715 8 H 0.224274 9 H 0.222946 10 H 0.218663 11 H 0.218322 12 C -0.203816 13 C -0.421819 14 H 0.234539 15 H 0.208480 16 H 0.201563 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000049 2 C 0.009388 6 C -0.006655 7 C -0.021730 12 C 0.030723 13 C -0.011775 Electronic spatial extent (au): = 772.0142 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1589 Y= 0.2969 Z= 0.0515 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0497 YY= -37.4376 ZZ= -39.2187 XY= -0.8902 XZ= 2.1012 YZ= 0.1633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1477 YY= 1.4644 ZZ= -0.3167 XY= -0.8902 XZ= 2.1012 YZ= 0.1633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7511 YYY= -0.4734 ZZZ= 0.0849 XYY= -0.1300 XXY= -4.9264 XXZ= -1.0542 XZZ= 4.0067 YZZ= 0.8152 YYZ= -0.1329 XYZ= 1.8086 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7910 YYYY= -212.9151 ZZZZ= -90.0056 XXXY= -11.2219 XXXZ= 30.2864 YYYX= 2.8057 YYYZ= -1.4230 ZZZX= 2.5793 ZZZY= 2.9703 XXYY= -148.5228 XXZZ= -145.8634 YYZZ= -50.9639 XXYZ= -1.2988 YYXZ= -0.0205 ZZXY= -3.3544 N-N= 2.176645876284D+02 E-N=-9.735458653837D+02 KE= 2.312809591613D+02 1\1\GINC-CX1-29-10-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\12-Mar-2014\0\\# opt hf/3-21g geom=connectivity\\OPt_3-21G_Gauchehexadiene\\0,1\C,-3.4 130110402,0.0275419487,0.4990900381\C,-2.4657866578,0.2568279992,-0.38 59522293\H,-3.5164188717,0.6262527398,1.3852799126\H,-4.125636992,-0.7 653509107,0.3734519751\H,-2.3933612557,-0.3648786907,-1.2627214674\C,- 1.4269242216,1.3465236889,-0.2804672908\C,0.0114113272,0.7674909134,-0 .1877003047\H,-1.6184380097,1.9653244788,0.5882447075\H,-1.4865151155, 1.9803469809,-1.1611749677\H,0.7297275515,1.5744503961,-0.28085727\H,0 .1683330283,0.0911501809,-1.0242901574\C,0.2360395413,0.0325061652,1.1 10268929\C,1.160850097,0.3437662686,1.9937362283\H,-0.4330145083,-0.78 72041033,1.300653239\H,1.275936267,-0.2052640096,2.9089915239\H,1.8433 516001,1.1596296939,1.8395663138\\Version=ES64L-G09RevD.01\State=1-A\H F=-231.6926612\RMSD=3.662e-09\RMSF=4.926e-06\Dipole=-0.0204731,0.04158 98,-0.1257395\Quadrupole=-0.8889645,0.1006496,0.7883149,1.7325168,-0.3 954499,0.0942461\PG=C01 [X(C6H10)]\\@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 1 minutes 30.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 19:17:44 2014.