Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/51483/Gau-15233.inp -scrdir=/home/scan-user-1/run/51483/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 15234. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 12-Dec-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.415588.cx1b/rwf -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; --------------------------------------------------- 1,5-hexadiene optimisation DFT/B3LYP 6-31G* gauche6 --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.76168 0.02221 -0.78899 H -4.37887 -0.30147 0.15631 H -5.04756 -0.70068 -1.52424 C -4.88568 1.3446 -1.05821 H -5.26849 1.66828 -2.00351 C -4.47422 2.38502 0. H -5.32051 2.98795 0.25531 H -3.69872 3.0077 -0.39469 C -3.96089 1.6615 1.25881 H -3.67501 2.38439 1.99406 H -4.73639 1.03883 1.6535 C -2.74288 0.79373 0.89135 H -1.86745 1.25074 0.47944 C -2.77599 -0.54673 1.0879 H -1.9297 -1.14966 0.83259 H -3.65141 -1.00373 1.49982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -120.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 120.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 60.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -60.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -180.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 60.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -120.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -60.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 120.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -180.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 0.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -4.761677 0.022211 -0.788986 2 1 0 -4.378867 -0.301470 0.156311 3 1 0 -5.047561 -0.700683 -1.524239 4 6 0 -4.885682 1.344597 -1.058214 5 1 0 -5.268492 1.668277 -2.003511 6 6 0 -4.474223 2.385023 0.000000 7 1 0 -5.320505 2.987951 0.255312 8 1 0 -3.698723 3.007696 -0.394688 9 6 0 -3.960890 1.661499 1.258810 10 1 0 -3.675006 2.384392 1.994062 11 1 0 -4.736390 1.038826 1.653498 12 6 0 -2.742877 0.793734 0.891350 13 1 0 -1.867449 1.250738 0.479436 14 6 0 -2.775986 -0.546728 1.087901 15 1 0 -1.929704 -1.149656 0.832588 16 1 0 -3.651414 -1.003733 1.499815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.193503 3.422977 4.104548 2.148263 2.616587 8 H 3.193504 3.422977 4.104549 2.148263 2.616587 9 C 2.742626 2.289859 3.808690 2.514809 3.514628 10 H 3.808690 3.329655 4.876478 3.444314 4.362638 11 H 2.645728 2.041026 3.636032 2.732977 3.748741 12 C 2.737578 2.101479 3.657857 2.948875 3.940023 13 H 3.390388 2.970013 4.235076 3.388644 4.231603 14 C 2.790944 1.870090 3.465116 3.554397 4.547050 15 H 3.467398 2.678651 3.934112 4.305140 5.208811 16 H 2.742965 1.681477 3.344543 3.685320 4.693386 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 3.444314 2.732977 1.540000 2.148263 13 H 2.883007 3.871916 2.684131 2.271265 2.616587 14 C 3.558469 4.434156 3.960233 2.511867 3.197004 15 H 4.434156 5.380574 4.681796 3.494278 4.109088 16 H 3.796067 4.502021 4.436546 2.693941 3.424066 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.107113 1.070000 0.000000 14 C 2.584002 1.355200 2.103938 0.000000 15 H 3.652511 2.107479 2.427032 1.070000 0.000000 16 H 2.317938 2.103938 3.050630 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581635 1.487050 -0.190594 2 1 0 0.354715 1.134524 -0.569902 3 1 0 -0.766510 2.538608 -0.120264 4 6 0 -1.534215 0.606267 0.201044 5 1 0 -2.470565 0.958792 0.580351 6 6 0 -1.268134 -0.907191 0.099821 7 1 0 -1.994755 -1.354688 -0.545678 8 1 0 -1.336297 -1.347171 1.072792 9 6 0 0.141842 -1.143346 -0.472716 10 1 0 0.326717 -2.194905 -0.543046 11 1 0 0.210006 -0.703367 -1.445687 12 6 0 1.187632 -0.499285 0.456320 13 1 0 1.264277 -0.818087 1.474844 14 6 0 2.011187 0.469878 -0.011704 15 1 0 2.737807 0.917376 0.633795 16 1 0 1.934542 0.788680 -1.030228 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2448146 3.2061859 2.2447890 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6697848147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757866. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.569058397 A.U. after 14 cycles Convg = 0.5369D-08 -V/T = 2.0088 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18702 -10.18185 -10.18017 -10.17510 -10.17243 Alpha occ. eigenvalues -- -10.15375 -0.81506 -0.74970 -0.70978 -0.63000 Alpha occ. eigenvalues -- -0.57138 -0.53000 -0.48834 -0.45271 -0.44695 Alpha occ. eigenvalues -- -0.39717 -0.38838 -0.37960 -0.34878 -0.34570 Alpha occ. eigenvalues -- -0.32662 -0.25483 -0.21929 Alpha virt. eigenvalues -- 0.01221 0.03554 0.11539 0.12411 0.13669 Alpha virt. eigenvalues -- 0.15106 0.17661 0.18559 0.18697 0.19289 Alpha virt. eigenvalues -- 0.20278 0.22205 0.24384 0.28866 0.33229 Alpha virt. eigenvalues -- 0.35857 0.37748 0.50909 0.51501 0.53424 Alpha virt. eigenvalues -- 0.56958 0.57637 0.59226 0.59663 0.62065 Alpha virt. eigenvalues -- 0.65312 0.66077 0.67427 0.69803 0.74131 Alpha virt. eigenvalues -- 0.74924 0.78930 0.84839 0.85973 0.86624 Alpha virt. eigenvalues -- 0.88642 0.90807 0.90916 0.92747 0.95305 Alpha virt. eigenvalues -- 0.96817 0.98030 0.98776 1.08838 1.11250 Alpha virt. eigenvalues -- 1.17277 1.19767 1.26982 1.30242 1.35495 Alpha virt. eigenvalues -- 1.36932 1.51198 1.54843 1.62991 1.63634 Alpha virt. eigenvalues -- 1.68472 1.77434 1.80698 1.85299 1.86819 Alpha virt. eigenvalues -- 1.95498 1.99497 2.03261 2.05413 2.05700 Alpha virt. eigenvalues -- 2.12733 2.17230 2.19514 2.24923 2.31273 Alpha virt. eigenvalues -- 2.35508 2.40558 2.41795 2.44073 2.51420 Alpha virt. eigenvalues -- 2.54416 2.61743 2.75730 2.78890 2.83734 Alpha virt. eigenvalues -- 2.84726 4.12099 4.18995 4.22576 4.32526 Alpha virt. eigenvalues -- 4.41220 4.53450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035036 0.371765 0.365446 0.691991 -0.045586 -0.046194 2 H 0.371765 0.631787 -0.047761 -0.036689 0.007086 -0.022679 3 H 0.365446 -0.047761 0.588306 -0.029288 -0.008644 0.006677 4 C 0.691991 -0.036689 -0.029288 4.835953 0.364805 0.385809 5 H -0.045586 0.007086 -0.008644 0.364805 0.612598 -0.051798 6 C -0.046194 -0.022679 0.006677 0.385809 -0.051798 5.047090 7 H 0.000129 -0.000044 -0.000158 -0.034251 -0.000366 0.367603 8 H -0.000010 0.000603 -0.000176 -0.034832 -0.000499 0.364998 9 C -0.004610 0.004793 -0.000103 -0.050173 0.004336 0.357972 10 H 0.000508 0.000182 -0.000012 0.004791 -0.000153 -0.034542 11 H 0.000916 0.000970 0.000001 -0.004666 0.000009 -0.036751 12 C -0.025676 -0.016793 0.001322 -0.004771 -0.000507 -0.043206 13 H -0.000587 0.000740 -0.000044 0.000429 0.000000 -0.000989 14 C -0.055589 -0.003827 0.002239 -0.000050 -0.000138 -0.000396 15 H 0.002140 -0.001268 -0.000082 -0.000092 0.000003 -0.000213 16 H -0.013198 0.004159 0.000304 0.000707 -0.000018 0.000863 7 8 9 10 11 12 1 C 0.000129 -0.000010 -0.004610 0.000508 0.000916 -0.025676 2 H -0.000044 0.000603 0.004793 0.000182 0.000970 -0.016793 3 H -0.000158 -0.000176 -0.000103 -0.000012 0.000001 0.001322 4 C -0.034251 -0.034832 -0.050173 0.004791 -0.004666 -0.004771 5 H -0.000366 -0.000499 0.004336 -0.000153 0.000009 -0.000507 6 C 0.367603 0.364998 0.357972 -0.034542 -0.036751 -0.043206 7 H 0.588158 -0.036875 -0.031388 -0.002889 -0.004348 0.005204 8 H -0.036875 0.593746 -0.035748 -0.002236 0.006000 -0.005861 9 C -0.031388 -0.035748 5.046548 0.369485 0.376572 0.386784 10 H -0.002889 -0.002236 0.369485 0.577558 -0.032681 -0.030221 11 H -0.004348 0.006000 0.376572 -0.032681 0.578370 -0.042522 12 C 0.005204 -0.005861 0.386784 -0.030221 -0.042522 4.847913 13 H -0.000065 0.003293 -0.048546 -0.001353 0.004585 0.370843 14 C -0.000099 0.000244 -0.041973 0.001529 -0.008086 0.680288 15 H 0.000005 0.000009 0.005290 -0.000201 0.000192 -0.027397 16 H -0.000033 0.000020 -0.012859 0.000017 0.007165 -0.044159 13 14 15 16 1 C -0.000587 -0.055589 0.002140 -0.013198 2 H 0.000740 -0.003827 -0.001268 0.004159 3 H -0.000044 0.002239 -0.000082 0.000304 4 C 0.000429 -0.000050 -0.000092 0.000707 5 H 0.000000 -0.000138 0.000003 -0.000018 6 C -0.000989 -0.000396 -0.000213 0.000863 7 H -0.000065 -0.000099 0.000005 -0.000033 8 H 0.003293 0.000244 0.000009 0.000020 9 C -0.048546 -0.041973 0.005290 -0.012859 10 H -0.001353 0.001529 -0.000201 0.000017 11 H 0.004585 -0.008086 0.000192 0.007165 12 C 0.370843 0.680288 -0.027397 -0.044159 13 H 0.584313 -0.044066 -0.007055 0.005845 14 C -0.044066 5.076450 0.368910 0.371222 15 H -0.007055 0.368910 0.555901 -0.038169 16 H 0.005845 0.371222 -0.038169 0.557194 Mulliken atomic charges: 1 1 C -0.276481 2 H 0.106977 3 H 0.121973 4 C -0.089674 5 H 0.118873 6 C -0.294246 7 H 0.149419 8 H 0.147323 9 C -0.326379 10 H 0.150217 11 H 0.154273 12 C -0.051241 13 H 0.132655 14 C -0.346658 15 H 0.142028 16 H 0.160941 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047531 4 C 0.029199 6 C 0.002496 9 C -0.021889 12 C 0.081414 14 C -0.043689 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 606.7238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0096 Y= -0.5204 Z= 0.1124 Tot= 0.5325 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1979 YY= -37.3714 ZZ= -37.7675 XY= 1.6060 XZ= -0.2505 YZ= -0.4841 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4190 YY= 0.4076 ZZ= 0.0114 XY= 1.6060 XZ= -0.2505 YZ= -0.4841 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7898 YYY= -0.3572 ZZZ= 0.7082 XYY= -0.7085 XXY= 3.6736 XXZ= 3.3208 XZZ= 2.6980 YZZ= -2.4032 YYZ= 0.2354 XYZ= -1.7913 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -453.7243 YYYY= -275.4187 ZZZZ= -88.4189 XXXY= 10.6989 XXXZ= 2.6228 YYYX= -2.3941 YYYZ= 0.7236 ZZZX= 0.5586 ZZZY= -2.2495 XXYY= -122.5222 XXZZ= -88.0998 YYZZ= -64.2754 XXYZ= 3.2015 YYXZ= -0.6573 ZZXY= 3.0235 N-N= 2.286697848147D+02 E-N=-9.996517931716D+02 KE= 2.325131591299D+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 -0.023427765 0.032761759 -0.017449907 2 1 -0.017599196 -0.005899571 -0.017756880 3 1 -0.003280494 -0.010495715 -0.007878566 4 6 0.009787688 -0.020155674 0.028125355 5 1 -0.002346796 0.007231465 -0.011861539 6 6 -0.006502502 -0.037424509 -0.007002174 7 1 -0.013195822 0.014589289 0.003131558 8 1 0.011573952 0.015001336 -0.007184344 9 6 0.028218966 -0.000281878 -0.030396127 10 1 0.003697320 0.011866700 0.014486682 11 1 -0.011112514 -0.008118708 0.009920905 12 6 -0.016251907 -0.026719614 0.034734336 13 1 0.008650864 0.008421687 -0.005645957 14 6 0.028087971 0.040878039 0.007658281 15 1 0.007040579 -0.010755969 -0.001343610 16 1 -0.003340343 -0.010898638 0.008461986 ------------------------------------------------------------------- Cartesian Forces: Max 0.040878039 RMS 0.017189077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.170181126 RMS 0.035443573 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 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.12998640D-01 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.30248571 RMS(Int)= 0.01519695 Iteration 2 RMS(Cart)= 0.04619177 RMS(Int)= 0.00095806 Iteration 3 RMS(Cart)= 0.00099879 RMS(Int)= 0.00088777 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00088777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.02019 0.00000 -0.01632 -0.01632 2.00569 R2 2.02201 0.01338 0.00000 0.01081 0.01081 2.03282 R3 2.56096 -0.02857 0.00000 -0.01796 -0.01796 2.54300 R4 2.02201 0.01351 0.00000 0.01091 0.01091 2.03292 R5 2.91018 0.02596 0.00000 0.02464 0.02464 2.93482 R6 2.02201 0.01940 0.00000 0.01568 0.01568 2.03768 R7 2.02201 0.01977 0.00000 0.01597 0.01597 2.03798 R8 2.91018 0.04388 0.00000 0.04165 0.04165 2.95183 R9 2.02201 0.01896 0.00000 0.01532 0.01532 2.03733 R10 2.02201 0.01643 0.00000 0.01328 0.01328 2.03528 R11 2.91018 0.00814 0.00000 0.00773 0.00773 2.91791 R12 2.02201 0.01285 0.00000 0.01038 0.01038 2.03239 R13 2.56096 -0.01766 0.00000 -0.01110 -0.01110 2.54986 R14 2.02201 0.01195 0.00000 0.00965 0.00965 2.03166 R15 2.02201 0.01064 0.00000 0.00860 0.00860 2.03060 A1 2.09241 -0.00975 0.00000 -0.01236 -0.01240 2.08001 A2 2.09836 0.01550 0.00000 0.01964 0.01960 2.11796 A3 2.09241 -0.00575 0.00000 -0.00729 -0.00733 2.08509 A4 2.09836 -0.04881 0.00000 -0.05273 -0.05279 2.04557 A5 2.09241 0.10423 0.00000 0.11383 0.11376 2.20618 A6 2.09241 -0.05542 0.00000 -0.06110 -0.06116 2.03125 A7 1.91063 -0.06660 0.00000 -0.07688 -0.07761 1.83302 A8 1.91063 -0.03412 0.00000 -0.02832 -0.02836 1.88228 A9 1.91063 0.17018 0.00000 0.19036 0.19089 2.10153 A10 1.91063 0.01979 0.00000 0.00697 0.00357 1.91420 A11 1.91063 -0.03255 0.00000 -0.03036 -0.02918 1.88146 A12 1.91063 -0.05671 0.00000 -0.06176 -0.06311 1.84752 A13 1.91063 -0.03533 0.00000 -0.04786 -0.04642 1.86421 A14 1.91063 -0.00590 0.00000 0.00578 0.00369 1.91432 A15 1.91063 0.08047 0.00000 0.09012 0.08954 2.00017 A16 1.91063 0.00869 0.00000 0.00217 0.00181 1.91244 A17 1.91063 -0.03967 0.00000 -0.05433 -0.05290 1.85773 A18 1.91063 -0.00824 0.00000 0.00412 0.00174 1.91238 A19 2.09241 -0.02599 0.00000 -0.02899 -0.02908 2.06333 A20 2.09836 0.04509 0.00000 0.04924 0.04915 2.14750 A21 2.09241 -0.01909 0.00000 -0.02024 -0.02033 2.07208 A22 2.09836 0.00136 0.00000 0.00173 0.00172 2.10007 A23 2.09241 0.00723 0.00000 0.00916 0.00915 2.10157 A24 2.09241 -0.00859 0.00000 -0.01089 -0.01090 2.08151 D1 3.14159 0.01373 0.00000 0.02774 0.02777 -3.11383 D2 0.00000 0.00338 0.00000 0.00601 0.00599 0.00599 D3 0.00000 0.00497 0.00000 0.01045 0.01048 0.01048 D4 3.14159 -0.00538 0.00000 -0.01128 -0.01130 3.13029 D5 -2.09440 -0.00242 0.00000 0.00945 0.01136 -2.08304 D6 2.09440 0.03502 0.00000 0.06534 0.06522 2.15962 D7 0.00000 0.02115 0.00000 0.04175 0.03991 0.03991 D8 1.04720 -0.01273 0.00000 -0.01221 -0.01026 1.03693 D9 -1.04720 0.02471 0.00000 0.04368 0.04360 -1.00360 D10 -3.14159 0.01084 0.00000 0.02009 0.01828 -3.12331 D11 -3.14159 0.01859 0.00000 0.03473 0.03349 -3.10810 D12 -1.04720 0.00398 0.00000 0.01162 0.01031 -1.03689 D13 1.04720 0.03954 0.00000 0.07539 0.07515 1.12234 D14 -1.04720 0.02131 0.00000 0.03855 0.03825 -1.00895 D15 1.04720 0.00669 0.00000 0.01544 0.01507 1.06227 D16 3.14159 0.04226 0.00000 0.07921 0.07991 -3.06169 D17 1.04720 -0.00911 0.00000 -0.00933 -0.00871 1.03849 D18 3.14159 -0.02373 0.00000 -0.03244 -0.03189 3.10970 D19 -1.04720 0.01184 0.00000 0.03133 0.03295 -1.01425 D20 1.04720 -0.02449 0.00000 -0.04771 -0.04852 0.99868 D21 -2.09440 -0.03643 0.00000 -0.07278 -0.07354 -2.16794 D22 -1.04720 -0.00620 0.00000 -0.01101 -0.01055 -1.05775 D23 2.09440 -0.01814 0.00000 -0.03608 -0.03557 2.05882 D24 -3.14159 0.01250 0.00000 0.01708 0.01736 -3.12424 D25 0.00000 0.00057 0.00000 -0.00799 -0.00767 -0.00767 D26 3.14159 0.00597 0.00000 0.01253 0.01257 -3.12903 D27 0.00000 0.00141 0.00000 0.00355 0.00358 0.00358 D28 0.00000 -0.00597 0.00000 -0.01254 -0.01257 -0.01257 D29 3.14159 -0.01053 0.00000 -0.02153 -0.02156 3.12003 Item Value Threshold Converged? Maximum Force 0.170181 0.000450 NO RMS Force 0.035444 0.000300 NO Maximum Displacement 0.924238 0.001800 NO RMS Displacement 0.340122 0.001200 NO Predicted change in Energy=-9.029695D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.093975 0.027029 -1.160364 2 1 0 -4.768564 -0.541101 -0.324999 3 1 0 -5.505485 -0.483161 -2.013324 4 6 0 -5.019989 1.370682 -1.164900 5 1 0 -5.392738 1.880787 -2.035612 6 6 0 -4.471841 2.267464 -0.021551 7 1 0 -5.302438 2.891769 0.266674 8 1 0 -3.682873 2.878655 -0.430246 9 6 0 -3.885176 1.624446 1.275495 10 1 0 -3.604659 2.436545 1.926739 11 1 0 -4.638468 1.021680 1.754254 12 6 0 -2.610793 0.780905 1.055031 13 1 0 -1.760102 1.254560 0.598233 14 6 0 -2.508308 -0.510066 1.433942 15 1 0 -1.595274 -1.053296 1.269234 16 1 0 -3.334766 -1.004224 1.910842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.061366 0.000000 3 H 1.075721 1.843055 0.000000 4 C 1.345697 2.103227 2.095773 0.000000 5 H 2.071652 3.030072 2.366741 1.075774 0.000000 6 C 2.589111 2.840451 3.549862 1.553040 2.248114 7 H 3.207278 3.524159 4.077963 2.107816 2.516101 8 H 3.264361 3.589503 4.138824 2.145129 2.548839 9 C 3.153783 2.833998 4.228917 2.703280 3.647175 10 H 4.189753 3.910418 5.259460 3.563348 4.382502 11 H 3.113168 2.604324 4.148603 2.964594 3.958544 12 C 3.412111 2.882388 4.403624 3.328687 4.301283 13 H 3.964115 3.623203 4.885468 3.707963 4.530491 14 C 3.701968 2.864191 4.568088 4.074277 5.106263 15 H 4.394424 3.587993 5.137119 4.850707 5.826800 16 H 3.686544 2.696154 4.514710 4.235604 5.304059 6 7 8 9 10 6 C 0.000000 7 H 1.078296 0.000000 8 H 1.078451 1.763196 0.000000 9 C 1.562042 2.152315 2.126857 0.000000 10 H 2.139258 2.417746 2.399366 1.078106 0.000000 11 H 2.175597 2.480117 3.022177 1.077026 1.760782 12 C 2.613883 3.510300 2.784952 1.544090 2.118675 13 H 2.960343 3.916443 2.718916 2.260849 2.562109 14 C 3.699809 4.554356 4.042057 2.544997 3.182349 15 H 4.579106 5.505609 4.765138 3.523349 4.080310 16 H 3.966235 4.664095 4.547375 2.759804 3.451374 11 12 13 14 15 11 H 0.000000 12 C 2.158321 0.000000 13 H 3.110563 1.075494 0.000000 14 C 2.643185 1.349327 2.090963 0.000000 15 H 3.715077 2.107476 2.409068 1.075109 0.000000 16 H 2.414217 2.107898 3.050346 1.074550 1.854697 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 1.464525 1.402464 0.142875 2 1 0 0.512382 1.611089 0.562869 3 1 0 2.166437 2.206636 0.009448 4 6 0 1.816684 0.151587 -0.206683 5 1 0 2.807430 0.011906 -0.601906 6 6 0 0.941382 -1.124159 -0.071588 7 1 0 1.493806 -1.773558 0.588587 8 1 0 0.865331 -1.577631 -1.047106 9 6 0 -0.520987 -1.026109 0.468634 10 1 0 -0.908629 -2.031514 0.503382 11 1 0 -0.513803 -0.607645 1.461015 12 6 0 -1.484186 -0.217095 -0.426888 13 1 0 -1.610363 -0.527813 -1.448759 14 6 0 -2.192485 0.840223 0.021525 15 1 0 -2.859858 1.365478 -0.637701 16 1 0 -2.102336 1.161594 1.042921 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2780031 2.4119599 1.8200066 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8125007265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758325. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601641144 A.U. after 14 cycles Convg = 0.9770D-08 -V/T = 2.0102 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 -0.003280198 0.030377729 -0.005983388 2 1 0.006041744 -0.011906457 0.011082808 3 1 -0.002886442 -0.006633720 -0.004471981 4 6 0.012485680 -0.016501017 0.025647905 5 1 -0.001201307 0.009615028 -0.006284740 6 6 -0.001965356 -0.028235368 -0.008124311 7 1 -0.005910952 0.013924498 0.004233589 8 1 0.004937359 0.013202410 -0.007462697 9 6 0.017821183 -0.013159003 -0.029847761 10 1 -0.001659665 0.010730613 0.009701221 11 1 -0.007255416 -0.006645469 0.008373266 12 6 -0.024447152 -0.017055767 0.012737388 13 1 0.005919869 0.007153580 -0.005544599 14 6 0.001214701 0.029205693 -0.008567032 15 1 0.005466642 -0.006865140 0.000646659 16 1 -0.005280691 -0.007207611 0.003863673 ------------------------------------------------------------------- Cartesian Forces: Max 0.030377729 RMS 0.012876645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021512596 RMS 0.006929673 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= -3.26D-02 DEPred=-9.03D-02 R= 3.61D-01 Trust test= 3.61D-01 RLast= 3.55D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00262 0.01223 0.01244 Eigenvalues --- 0.02681 0.02682 0.02682 0.02693 0.03303 Eigenvalues --- 0.04158 0.05345 0.05447 0.09447 0.10330 Eigenvalues --- 0.12934 0.13579 0.15961 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16027 0.21965 0.22016 Eigenvalues --- 0.22122 0.27858 0.28451 0.28519 0.36433 Eigenvalues --- 0.36914 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53535 Eigenvalues --- 0.53870 0.90880 RFO step: Lambda=-9.21249048D-03 EMin= 2.36820712D-03 Quartic linear search produced a step of -0.07644. Iteration 1 RMS(Cart)= 0.03921124 RMS(Int)= 0.00098448 Iteration 2 RMS(Cart)= 0.00098728 RMS(Int)= 0.00009370 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00009370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00569 0.01695 0.00125 0.03741 0.03866 2.04435 R2 2.03282 0.00780 -0.00083 0.02121 0.02038 2.05320 R3 2.54300 -0.01181 0.00137 -0.02400 -0.02263 2.52037 R4 2.03292 0.01006 -0.00083 0.02671 0.02588 2.05879 R5 2.93482 -0.02151 -0.00188 -0.06231 -0.06419 2.87063 R6 2.03768 0.01375 -0.00120 0.03666 0.03546 2.07314 R7 2.03798 0.01392 -0.00122 0.03714 0.03592 2.07390 R8 2.95183 -0.00868 -0.00318 -0.01858 -0.02176 2.93007 R9 2.03733 0.01351 -0.00117 0.03601 0.03484 2.07216 R10 2.03528 0.01252 -0.00101 0.03316 0.03215 2.06743 R11 2.91791 -0.01745 -0.00059 -0.05306 -0.05365 2.86426 R12 2.03239 0.01019 -0.00079 0.02690 0.02610 2.05849 R13 2.54986 -0.01551 0.00085 -0.02864 -0.02779 2.52206 R14 2.03166 0.00801 -0.00074 0.02148 0.02074 2.05240 R15 2.03060 0.00909 -0.00066 0.02386 0.02320 2.05380 A1 2.08001 -0.00445 0.00095 -0.02620 -0.02542 2.05459 A2 2.11796 0.00207 -0.00150 0.01473 0.01306 2.13102 A3 2.08509 0.00240 0.00056 0.01197 0.01236 2.09745 A4 2.04557 0.00415 0.00404 0.01463 0.01866 2.06422 A5 2.20618 0.00302 -0.00870 0.03402 0.02532 2.23149 A6 2.03125 -0.00717 0.00468 -0.04853 -0.04386 1.98739 A7 1.83302 0.00683 0.00593 0.01997 0.02597 1.85900 A8 1.88228 0.00174 0.00217 -0.00145 0.00091 1.88319 A9 2.10153 -0.01321 -0.01459 -0.01071 -0.02521 2.07631 A10 1.91420 -0.00571 -0.00027 -0.04461 -0.04453 1.86967 A11 1.88146 0.00175 0.00223 -0.00452 -0.00223 1.87923 A12 1.84752 0.00821 0.00482 0.03451 0.03956 1.88709 A13 1.86421 -0.00226 0.00355 -0.02079 -0.01745 1.84676 A14 1.91432 0.00319 -0.00028 0.01595 0.01582 1.93014 A15 2.00017 -0.00107 -0.00684 0.01726 0.01037 2.01055 A16 1.91244 -0.00211 -0.00014 -0.02407 -0.02408 1.88836 A17 1.85773 0.00331 0.00404 0.01986 0.02385 1.88158 A18 1.91238 -0.00122 -0.00013 -0.01057 -0.01062 1.90176 A19 2.06333 -0.00654 0.00222 -0.03678 -0.03456 2.02878 A20 2.14750 0.00602 -0.00376 0.03368 0.02993 2.17743 A21 2.07208 0.00051 0.00155 0.00310 0.00466 2.07674 A22 2.10007 0.00256 -0.00013 0.01424 0.01411 2.11418 A23 2.10157 0.00223 -0.00070 0.01369 0.01299 2.11455 A24 2.08151 -0.00478 0.00083 -0.02791 -0.02707 2.05444 D1 -3.11383 -0.00151 -0.00212 -0.04635 -0.04855 3.12081 D2 0.00599 -0.00166 -0.00046 -0.04032 -0.04070 -0.03472 D3 0.01048 -0.00029 -0.00080 -0.01245 -0.01333 -0.00285 D4 3.13029 -0.00045 0.00086 -0.00642 -0.00548 3.12481 D5 -2.08304 -0.00043 -0.00087 -0.04126 -0.04216 -2.12520 D6 2.15962 0.00191 -0.00499 0.00072 -0.00419 2.15543 D7 0.03991 -0.00118 -0.00305 -0.03752 -0.04046 -0.00055 D8 1.03693 -0.00046 0.00078 -0.03460 -0.03395 1.00298 D9 -1.00360 0.00189 -0.00333 0.00738 0.00402 -0.99958 D10 -3.12331 -0.00121 -0.00140 -0.03085 -0.03225 3.12763 D11 -3.10810 0.00137 -0.00256 0.02394 0.02137 -3.08673 D12 -1.03689 -0.00071 -0.00079 -0.00803 -0.00885 -1.04574 D13 1.12234 -0.00060 -0.00574 0.00326 -0.00247 1.11988 D14 -1.00895 0.00276 -0.00292 0.03957 0.03669 -0.97226 D15 1.06227 0.00068 -0.00115 0.00759 0.00647 1.06873 D16 -3.06169 0.00079 -0.00611 0.01888 0.01285 -3.04883 D17 1.03849 0.00118 0.00067 0.00329 0.00391 1.04239 D18 3.10970 -0.00090 0.00244 -0.02869 -0.02631 3.08339 D19 -1.01425 -0.00079 -0.00252 -0.01740 -0.01993 -1.03418 D20 0.99868 -0.00173 0.00371 -0.03071 -0.02682 0.97185 D21 -2.16794 -0.00196 0.00562 -0.03089 -0.02512 -2.19305 D22 -1.05775 -0.00053 0.00081 -0.02821 -0.02753 -1.08528 D23 2.05882 -0.00076 0.00272 -0.02839 -0.02582 2.03300 D24 -3.12424 0.00074 -0.00133 -0.00529 -0.00663 -3.13087 D25 -0.00767 0.00051 0.00059 -0.00548 -0.00492 -0.01259 D26 -3.12903 0.00051 -0.00096 0.00931 0.00834 -3.12069 D27 0.00358 0.00057 -0.00027 0.01224 0.01195 0.01553 D28 -0.01257 0.00019 0.00096 0.00859 0.00957 -0.00300 D29 3.12003 0.00024 0.00165 0.01152 0.01318 3.13321 Item Value Threshold Converged? Maximum Force 0.021513 0.000450 NO RMS Force 0.006930 0.000300 NO Maximum Displacement 0.185317 0.001800 NO RMS Displacement 0.039185 0.001200 NO Predicted change in Energy=-5.247417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.063187 0.034776 -1.145986 2 1 0 -4.670499 -0.566739 -0.337086 3 1 0 -5.496511 -0.483514 -1.996930 4 6 0 -5.009245 1.367301 -1.129101 5 1 0 -5.406007 1.910707 -1.985971 6 6 0 -4.464571 2.264377 -0.030849 7 1 0 -5.288360 2.923005 0.271016 8 1 0 -3.686244 2.901096 -0.470414 9 6 0 -3.887455 1.613858 1.252855 10 1 0 -3.613929 2.446022 1.912469 11 1 0 -4.651335 1.014843 1.757418 12 6 0 -2.651343 0.761772 1.044710 13 1 0 -1.807323 1.248467 0.557527 14 6 0 -2.528160 -0.508422 1.435405 15 1 0 -1.606254 -1.059069 1.272758 16 1 0 -3.345026 -1.025805 1.931626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081824 0.000000 3 H 1.086507 1.855883 0.000000 4 C 1.333724 2.117202 2.101445 0.000000 5 H 2.083799 3.065540 2.395956 1.089466 0.000000 6 C 2.563786 2.855067 3.532885 1.519070 2.198611 7 H 3.224976 3.595810 4.097716 2.111504 2.476404 8 H 3.250871 3.607272 4.130726 2.129959 2.497072 9 C 3.103270 2.809995 4.189168 2.644412 3.589445 10 H 4.155551 3.905581 5.235426 3.515920 4.323880 11 H 3.091911 2.624636 4.129712 2.929901 3.922380 12 C 3.338363 2.784115 4.347102 3.263713 4.253617 13 H 3.869839 3.506149 4.809897 3.620930 4.456284 14 C 3.658552 2.781140 4.537912 4.031229 5.083306 15 H 4.358578 3.496224 5.114315 4.820430 5.820396 16 H 3.680843 2.667335 4.511820 4.226657 5.312092 6 7 8 9 10 6 C 0.000000 7 H 1.097060 0.000000 8 H 1.097461 1.765495 0.000000 9 C 1.550527 2.154161 2.160352 0.000000 10 H 2.129100 2.392822 2.427025 1.096541 0.000000 11 H 2.189546 2.501254 3.074506 1.094037 1.774408 12 C 2.588908 3.496197 2.818392 1.515700 2.125153 13 H 2.905035 3.873472 2.705216 2.223497 2.556136 14 C 3.686191 4.555128 4.074079 2.526871 3.183586 15 H 4.573255 5.515279 4.800825 3.514088 4.089701 16 H 3.991239 4.703964 4.615927 2.778989 3.482278 11 12 13 14 15 11 H 0.000000 12 C 2.138216 0.000000 13 H 3.095597 1.089307 0.000000 14 C 2.632850 1.334619 2.092112 0.000000 15 H 3.715983 2.111795 2.424192 1.086083 0.000000 16 H 2.429205 2.112640 3.070015 1.086826 1.859716 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 1.405739 1.417109 0.132895 2 1 0 0.408575 1.642566 0.486696 3 1 0 2.101698 2.244074 0.022129 4 6 0 1.782652 0.177002 -0.181571 5 1 0 2.796215 0.023633 -0.550494 6 6 0 0.966859 -1.100124 -0.076666 7 1 0 1.525945 -1.773833 0.584454 8 1 0 0.943117 -1.567678 -1.069264 9 6 0 -0.487919 -1.020382 0.453800 10 1 0 -0.848547 -2.055158 0.493668 11 1 0 -0.505443 -0.613146 1.469068 12 6 0 -1.447668 -0.228052 -0.411326 13 1 0 -1.531253 -0.542918 -1.450779 14 6 0 -2.196755 0.789449 0.018519 15 1 0 -2.880554 1.304835 -0.649593 16 1 0 -2.147195 1.127614 1.050207 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3632898 2.4723882 1.8576364 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3209382063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758325. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607598901 A.U. after 13 cycles Convg = 0.4316D-08 -V/T = 2.0103 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 -0.001078577 0.003565784 -0.001352551 2 1 -0.000044996 -0.002135905 0.000458045 3 1 0.000137174 -0.001686007 0.000570891 4 6 0.003341083 0.000013669 0.005814143 5 1 -0.000421168 0.001291917 -0.000877027 6 6 -0.000787746 -0.009180592 -0.001386156 7 1 0.001253794 0.004377449 0.000462107 8 1 -0.000476113 0.003662854 -0.000577268 9 6 0.004721518 -0.003446552 -0.008686660 10 1 -0.001629423 0.000381885 0.003524543 11 1 -0.001983291 0.000653845 0.001267078 12 6 -0.005302385 0.000655775 0.001478717 13 1 0.000575287 0.001074058 -0.001359766 14 6 0.001934820 0.004300087 -0.000768378 15 1 -0.000453681 -0.001660319 0.000842659 16 1 0.000213702 -0.001867950 0.000589624 ------------------------------------------------------------------- Cartesian Forces: Max 0.009180592 RMS 0.002844093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004651706 RMS 0.001464485 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.96D-03 DEPred=-5.25D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5758D-01 Trust test= 1.14D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00261 0.01251 0.01274 Eigenvalues --- 0.02681 0.02682 0.02683 0.02718 0.03343 Eigenvalues --- 0.04032 0.05219 0.05329 0.09563 0.10236 Eigenvalues --- 0.13185 0.13576 0.15300 0.15998 0.16000 Eigenvalues --- 0.16000 0.16023 0.16177 0.21131 0.22009 Eigenvalues --- 0.22097 0.27064 0.28484 0.28578 0.36340 Eigenvalues --- 0.37134 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37992 0.53815 Eigenvalues --- 0.54430 0.86583 RFO step: Lambda=-2.02393817D-03 EMin= 2.36466554D-03 Quartic linear search produced a step of 0.24164. Iteration 1 RMS(Cart)= 0.11244452 RMS(Int)= 0.00481334 Iteration 2 RMS(Cart)= 0.00938828 RMS(Int)= 0.00016356 Iteration 3 RMS(Cart)= 0.00003971 RMS(Int)= 0.00016255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04435 0.00151 0.00934 0.00032 0.00966 2.05401 R2 2.05320 0.00030 0.00493 -0.00744 -0.00252 2.05069 R3 2.52037 0.00030 -0.00547 0.01176 0.00629 2.52666 R4 2.05879 0.00149 0.00625 -0.00491 0.00134 2.06014 R5 2.87063 -0.00465 -0.01551 -0.01158 -0.02709 2.84353 R6 2.07314 0.00181 0.00857 -0.00770 0.00087 2.07401 R7 2.07390 0.00202 0.00868 -0.00722 0.00146 2.07536 R8 2.93007 -0.00333 -0.00526 -0.02191 -0.02717 2.90290 R9 2.07216 0.00200 0.00842 -0.00680 0.00162 2.07378 R10 2.06743 0.00161 0.00777 -0.00681 0.00096 2.06839 R11 2.86426 -0.00398 -0.01296 -0.00609 -0.01905 2.84521 R12 2.05849 0.00153 0.00631 -0.00465 0.00165 2.06015 R13 2.52206 -0.00038 -0.00672 0.00941 0.00270 2.52476 R14 2.05240 0.00033 0.00501 -0.00708 -0.00207 2.05033 R15 2.05380 0.00100 0.00561 -0.00515 0.00045 2.05426 A1 2.05459 -0.00227 -0.00614 -0.00670 -0.01289 2.04170 A2 2.13102 0.00093 0.00316 -0.00261 0.00050 2.13151 A3 2.09745 0.00134 0.00299 0.00953 0.01247 2.10991 A4 2.06422 -0.00002 0.00451 0.01299 0.01746 2.08169 A5 2.23149 0.00134 0.00612 -0.03518 -0.02910 2.20240 A6 1.98739 -0.00132 -0.01060 0.02200 0.01136 1.99876 A7 1.85900 0.00169 0.00628 0.03488 0.04118 1.90018 A8 1.88319 0.00121 0.00022 0.02292 0.02349 1.90667 A9 2.07631 -0.00255 -0.00609 -0.06121 -0.06675 2.00957 A10 1.86967 -0.00240 -0.01076 -0.02920 -0.04032 1.82935 A11 1.87923 0.00052 -0.00054 0.01134 0.01137 1.89059 A12 1.88709 0.00137 0.00956 0.02170 0.03161 1.91870 A13 1.84676 0.00064 -0.00422 0.02220 0.01810 1.86486 A14 1.93014 -0.00040 0.00382 -0.00668 -0.00276 1.92738 A15 2.01055 -0.00041 0.00251 -0.02750 -0.02491 1.98564 A16 1.88836 -0.00144 -0.00582 -0.02224 -0.02809 1.86028 A17 1.88158 -0.00017 0.00576 0.00990 0.01578 1.89736 A18 1.90176 0.00163 -0.00257 0.02385 0.02119 1.92295 A19 2.02878 -0.00192 -0.00835 0.00585 -0.00252 2.02626 A20 2.17743 0.00242 0.00723 -0.00981 -0.00260 2.17483 A21 2.07674 -0.00050 0.00113 0.00370 0.00480 2.08155 A22 2.11418 0.00142 0.00341 0.00668 0.01009 2.12427 A23 2.11455 0.00103 0.00314 0.00157 0.00471 2.11926 A24 2.05444 -0.00245 -0.00654 -0.00825 -0.01480 2.03964 D1 3.12081 0.00035 -0.01173 0.02279 0.01106 3.13187 D2 -0.03472 0.00000 -0.00984 0.00506 -0.00478 -0.03950 D3 -0.00285 0.00009 -0.00322 0.00847 0.00525 0.00240 D4 3.12481 -0.00026 -0.00132 -0.00926 -0.01059 3.11422 D5 -2.12520 -0.00010 -0.01019 0.06567 0.05590 -2.06930 D6 2.15543 0.00127 -0.00101 0.07128 0.07009 2.22552 D7 -0.00055 0.00024 -0.00978 0.06761 0.05760 0.05705 D8 1.00298 -0.00043 -0.00820 0.04855 0.04077 1.04375 D9 -0.99958 0.00093 0.00097 0.05417 0.05496 -0.94462 D10 3.12763 -0.00009 -0.00779 0.05049 0.04247 -3.11309 D11 -3.08673 0.00114 0.00516 0.13516 0.14013 -2.94661 D12 -1.04574 -0.00040 -0.00214 0.11800 0.11563 -0.93011 D13 1.11988 0.00115 -0.00060 0.12343 0.12274 1.24262 D14 -0.97226 0.00205 0.00886 0.14827 0.15717 -0.81509 D15 1.06873 0.00050 0.00156 0.13111 0.13267 1.20141 D16 -3.04883 0.00206 0.00311 0.13654 0.13978 -2.90905 D17 1.04239 0.00020 0.00094 0.13101 0.13205 1.17444 D18 3.08339 -0.00134 -0.00636 0.11385 0.10755 -3.09225 D19 -1.03418 0.00021 -0.00482 0.11928 0.11466 -0.91952 D20 0.97185 -0.00056 -0.00648 -0.12683 -0.13326 0.83860 D21 -2.19305 -0.00090 -0.00607 -0.13989 -0.14589 -2.33895 D22 -1.08528 -0.00100 -0.00665 -0.14500 -0.15162 -1.23690 D23 2.03300 -0.00134 -0.00624 -0.15806 -0.16425 1.86874 D24 -3.13087 -0.00007 -0.00160 -0.13690 -0.13861 3.01371 D25 -0.01259 -0.00041 -0.00119 -0.14996 -0.15124 -0.16383 D26 -3.12069 0.00025 0.00201 0.00670 0.00873 -3.11196 D27 0.01553 0.00017 0.00289 0.00637 0.00926 0.02479 D28 -0.00300 -0.00011 0.00231 -0.00667 -0.00437 -0.00738 D29 3.13321 -0.00020 0.00319 -0.00701 -0.00383 3.12938 Item Value Threshold Converged? Maximum Force 0.004652 0.000450 NO RMS Force 0.001464 0.000300 NO Maximum Displacement 0.302878 0.001800 NO RMS Displacement 0.112465 0.001200 NO Predicted change in Energy=-1.567351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.121221 0.064311 -1.068982 2 1 0 -4.814580 -0.509164 -0.198047 3 1 0 -5.549403 -0.490139 -1.897748 4 6 0 -4.971068 1.391238 -1.135500 5 1 0 -5.286647 1.918934 -2.035740 6 6 0 -4.425014 2.279080 -0.050242 7 1 0 -5.201019 2.996712 0.245339 8 1 0 -3.614105 2.895566 -0.460712 9 6 0 -3.939590 1.546481 1.209686 10 1 0 -3.764932 2.312641 1.975698 11 1 0 -4.725701 0.890785 1.597142 12 6 0 -2.667121 0.767747 1.006498 13 1 0 -1.855505 1.297119 0.506957 14 6 0 -2.468562 -0.484705 1.427163 15 1 0 -1.521439 -0.992777 1.278767 16 1 0 -3.249541 -1.041154 1.939168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086936 0.000000 3 H 1.085176 1.851839 0.000000 4 C 1.337051 2.124814 2.110704 0.000000 5 H 2.098002 3.081497 2.427286 1.090177 0.000000 6 C 2.535298 2.819204 3.513702 1.504733 2.194155 7 H 3.214465 3.554869 4.107593 2.130057 2.524334 8 H 3.264567 3.619713 4.156134 2.135344 2.496382 9 C 2.964019 2.640644 4.049131 2.566699 3.533564 10 H 4.020520 3.713423 5.103283 3.461690 4.308394 11 H 2.819169 2.278258 3.847036 2.788904 3.817012 12 C 3.290144 2.773628 4.280709 3.207034 4.176405 13 H 3.829922 3.537770 4.756236 3.523245 4.315634 14 C 3.683581 2.854069 4.532841 4.043383 5.070581 15 H 4.425810 3.641379 5.154356 4.838610 5.800070 16 H 3.711363 2.701861 4.507207 4.281795 5.358341 6 7 8 9 10 6 C 0.000000 7 H 1.097519 0.000000 8 H 1.098233 1.739838 0.000000 9 C 1.536150 2.150427 2.171681 0.000000 10 H 2.131025 2.350413 2.509710 1.097397 0.000000 11 H 2.175235 2.547200 3.080512 1.094546 1.757287 12 C 2.547747 3.459521 2.752653 1.505619 2.128670 13 H 2.806617 3.761586 2.565948 2.213464 2.614269 14 C 3.694447 4.580753 4.037645 2.517328 3.131551 15 H 4.571877 5.524790 4.745972 3.507143 4.055214 16 H 4.045175 4.793922 4.624943 2.775639 3.393362 11 12 13 14 15 11 H 0.000000 12 C 2.145169 0.000000 13 H 3.097037 1.090182 0.000000 14 C 2.648687 1.336047 2.097025 0.000000 15 H 3.730477 2.118056 2.439449 1.084988 0.000000 16 H 2.455284 2.116887 3.076051 1.087066 1.850623 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 1.368708 1.405248 0.157257 2 1 0 0.396793 1.580561 0.611214 3 1 0 2.013606 2.268074 0.025934 4 6 0 1.759665 0.189475 -0.238665 5 1 0 2.741344 0.068197 -0.697014 6 6 0 0.979784 -1.088245 -0.085568 7 1 0 1.552669 -1.780483 0.544637 8 1 0 0.909813 -1.588662 -1.060660 9 6 0 -0.421659 -0.928489 0.522865 10 1 0 -0.782642 -1.937462 0.759388 11 1 0 -0.366606 -0.385899 1.471863 12 6 0 -1.410990 -0.265083 -0.398007 13 1 0 -1.452508 -0.652158 -1.416313 14 6 0 -2.244372 0.714927 -0.037348 15 1 0 -2.958414 1.141602 -0.733977 16 1 0 -2.240868 1.119234 0.971729 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5630787 2.4732027 1.9032906 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8494735102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758325. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608188712 A.U. after 12 cycles Convg = 0.4850D-08 -V/T = 2.0101 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 -0.000119711 0.004553812 -0.000704041 2 1 -0.000878380 0.000066907 -0.002632438 3 1 -0.000260922 -0.001086002 -0.000588919 4 6 -0.001667046 -0.003051231 0.000070412 5 1 -0.000313206 -0.000842272 -0.001412525 6 6 -0.002032454 -0.003536540 0.001294726 7 1 -0.002069888 0.001313474 -0.000737676 8 1 0.001970936 0.000499168 -0.000199207 9 6 0.004345483 0.003965395 -0.001201771 10 1 0.000766628 0.000546742 0.002361955 11 1 -0.000968369 -0.000225850 0.000802239 12 6 -0.000708228 -0.005042136 0.004963277 13 1 0.000282466 0.000406719 -0.000899659 14 6 0.001205215 0.004480241 -0.001555347 15 1 0.000837092 -0.001018078 0.000155782 16 1 -0.000389616 -0.001030348 0.000283191 ------------------------------------------------------------------- Cartesian Forces: Max 0.005042136 RMS 0.002027149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012453829 RMS 0.002588499 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.90D-04 DEPred=-1.57D-03 R= 3.76D-01 Trust test= 3.76D-01 RLast= 5.63D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00237 0.00602 0.01258 0.01403 Eigenvalues --- 0.02676 0.02682 0.02685 0.02746 0.03610 Eigenvalues --- 0.03940 0.04901 0.05436 0.09408 0.09736 Eigenvalues --- 0.12478 0.13296 0.14372 0.15998 0.16000 Eigenvalues --- 0.16009 0.16027 0.16280 0.20395 0.21997 Eigenvalues --- 0.22123 0.26945 0.28497 0.28627 0.36006 Eigenvalues --- 0.37103 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37250 0.37882 0.53813 Eigenvalues --- 0.54437 0.98373 RFO step: Lambda=-7.75353805D-04 EMin= 2.27069372D-03 Quartic linear search produced a step of -0.34310. Iteration 1 RMS(Cart)= 0.08232524 RMS(Int)= 0.00320580 Iteration 2 RMS(Cart)= 0.00535291 RMS(Int)= 0.00008478 Iteration 3 RMS(Cart)= 0.00001321 RMS(Int)= 0.00008438 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05401 -0.00239 -0.00331 0.00140 -0.00191 2.05210 R2 2.05069 0.00111 0.00086 0.00284 0.00370 2.05439 R3 2.52666 -0.00356 -0.00216 -0.00410 -0.00625 2.52041 R4 2.06014 0.00085 -0.00046 0.00546 0.00499 2.06513 R5 2.84353 0.00519 0.00930 -0.00642 0.00288 2.84641 R6 2.07401 0.00212 -0.00030 0.00857 0.00827 2.08228 R7 2.07536 0.00181 -0.00050 0.00853 0.00803 2.08339 R8 2.90290 0.00473 0.00932 -0.00303 0.00629 2.90920 R9 2.07378 0.00215 -0.00055 0.00908 0.00852 2.08230 R10 2.06839 0.00112 -0.00033 0.00631 0.00598 2.07437 R11 2.84521 0.00177 0.00654 -0.01073 -0.00419 2.84102 R12 2.06015 0.00082 -0.00057 0.00554 0.00498 2.06512 R13 2.52476 -0.00239 -0.00093 -0.00415 -0.00508 2.51969 R14 2.05033 0.00119 0.00071 0.00310 0.00382 2.05415 R15 2.05426 0.00094 -0.00016 0.00443 0.00428 2.05854 A1 2.04170 -0.00136 0.00442 -0.01751 -0.01311 2.02859 A2 2.13151 0.00149 -0.00017 0.00919 0.00900 2.14051 A3 2.10991 -0.00014 -0.00428 0.00821 0.00390 2.11382 A4 2.08169 -0.00496 -0.00599 -0.01035 -0.01641 2.06527 A5 2.20240 0.00703 0.00998 0.01747 0.02738 2.22978 A6 1.99876 -0.00207 -0.00390 -0.00666 -0.01063 1.98813 A7 1.90018 -0.00504 -0.01413 0.00680 -0.00761 1.89257 A8 1.90667 -0.00335 -0.00806 -0.00067 -0.00878 1.89789 A9 2.00957 0.01245 0.02290 0.01531 0.03794 2.04751 A10 1.82935 0.00173 0.01383 -0.02626 -0.01242 1.81693 A11 1.89059 -0.00198 -0.00390 0.00385 -0.00040 1.89019 A12 1.91870 -0.00475 -0.01085 -0.00289 -0.01383 1.90487 A13 1.86486 -0.00016 -0.00621 0.01556 0.00922 1.87408 A14 1.92738 -0.00115 0.00095 -0.01127 -0.01033 1.91705 A15 1.98564 0.00388 0.00855 0.00701 0.01546 2.00110 A16 1.86028 0.00008 0.00964 -0.02267 -0.01300 1.84727 A17 1.89736 -0.00213 -0.00541 0.00422 -0.00140 1.89597 A18 1.92295 -0.00075 -0.00727 0.00560 -0.00160 1.92134 A19 2.02626 -0.00201 0.00086 -0.01334 -0.01255 2.01371 A20 2.17483 0.00353 0.00089 0.01720 0.01802 2.19285 A21 2.08155 -0.00151 -0.00165 -0.00326 -0.00498 2.07657 A22 2.12427 0.00040 -0.00346 0.00985 0.00638 2.13064 A23 2.11926 0.00041 -0.00162 0.00673 0.00510 2.12437 A24 2.03964 -0.00081 0.00508 -0.01654 -0.01147 2.02817 D1 3.13187 -0.00030 -0.00380 -0.02165 -0.02542 3.10645 D2 -0.03950 -0.00012 0.00164 -0.00185 -0.00023 -0.03973 D3 0.00240 0.00002 -0.00180 -0.00969 -0.01146 -0.00906 D4 3.11422 0.00019 0.00363 0.01012 0.01373 3.12795 D5 -2.06930 -0.00151 -0.01918 -0.11058 -0.12989 -2.19919 D6 2.22552 0.00091 -0.02405 -0.08277 -0.10679 2.11873 D7 0.05705 0.00070 -0.01976 -0.08975 -0.10946 -0.05241 D8 1.04375 -0.00139 -0.01399 -0.09168 -0.10576 0.93799 D9 -0.94462 0.00103 -0.01886 -0.06386 -0.08266 -1.02728 D10 -3.11309 0.00082 -0.01457 -0.07084 -0.08532 3.08477 D11 -2.94661 0.00037 -0.04808 0.01520 -0.03285 -2.97946 D12 -0.93011 -0.00022 -0.03967 -0.00876 -0.04844 -0.97855 D13 1.24262 0.00079 -0.04211 -0.00493 -0.04715 1.19547 D14 -0.81509 0.00085 -0.05392 0.03747 -0.01637 -0.83146 D15 1.20141 0.00026 -0.04552 0.01351 -0.03196 1.16945 D16 -2.90905 0.00128 -0.04796 0.01734 -0.03067 -2.93972 D17 1.17444 -0.00067 -0.04531 0.00691 -0.03833 1.13610 D18 -3.09225 -0.00126 -0.03690 -0.01705 -0.05392 3.13701 D19 -0.91952 -0.00024 -0.03934 -0.01322 -0.05264 -0.97216 D20 0.83860 -0.00028 0.04572 -0.05555 -0.00983 0.82877 D21 -2.33895 -0.00025 0.05006 -0.03616 0.01386 -2.32509 D22 -1.23690 -0.00105 0.05202 -0.08252 -0.03049 -1.26739 D23 1.86874 -0.00103 0.05636 -0.06313 -0.00681 1.86193 D24 3.01371 0.00051 0.04756 -0.06081 -0.01319 3.00051 D25 -0.16383 0.00053 0.05189 -0.04142 0.01049 -0.15334 D26 -3.11196 0.00004 -0.00299 -0.00668 -0.00970 -3.12166 D27 0.02479 0.00020 -0.00318 0.00149 -0.00171 0.02308 D28 -0.00738 0.00006 0.00150 0.01311 0.01464 0.00726 D29 3.12938 0.00022 0.00132 0.02128 0.02263 -3.13118 Item Value Threshold Converged? Maximum Force 0.012454 0.000450 NO RMS Force 0.002588 0.000300 NO Maximum Displacement 0.290418 0.001800 NO RMS Displacement 0.083857 0.001200 NO Predicted change in Energy=-7.118552D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.078651 0.057040 -1.143881 2 1 0 -4.667585 -0.561628 -0.351730 3 1 0 -5.530872 -0.470569 -1.979938 4 6 0 -5.015049 1.389098 -1.122755 5 1 0 -5.422236 1.941308 -1.973354 6 6 0 -4.441221 2.268030 -0.042474 7 1 0 -5.208974 3.000051 0.255641 8 1 0 -3.636949 2.884215 -0.477128 9 6 0 -3.915553 1.574554 1.227473 10 1 0 -3.694901 2.362580 1.965394 11 1 0 -4.709480 0.960989 1.672658 12 6 0 -2.676912 0.747331 1.023290 13 1 0 -1.876940 1.233222 0.459197 14 6 0 -2.486150 -0.491386 1.478305 15 1 0 -1.557360 -1.030959 1.311589 16 1 0 -3.256617 -1.021201 2.037159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085923 0.000000 3 H 1.087136 1.845161 0.000000 4 C 1.333742 2.126156 2.111681 0.000000 5 H 2.087232 3.076337 2.414331 1.092820 0.000000 6 C 2.551057 2.855493 3.527184 1.506256 2.190305 7 H 3.261435 3.653431 4.140849 2.129026 2.476860 8 H 3.242836 3.598856 4.135209 2.133394 2.512969 9 C 3.046140 2.760925 4.132707 2.601318 3.556669 10 H 4.110702 3.855667 5.192607 3.496731 4.321446 11 H 2.980990 2.533429 4.008179 2.844465 3.842193 12 C 3.307791 2.750787 4.318303 3.237940 4.235830 13 H 3.768848 3.415667 4.712059 3.517754 4.357500 14 C 3.727961 2.848266 4.607625 4.086204 5.143204 15 H 4.428608 3.558145 5.190085 4.872198 5.878986 16 H 3.821182 2.812264 4.648925 4.345881 5.436044 6 7 8 9 10 6 C 0.000000 7 H 1.101895 0.000000 8 H 1.102480 1.738284 0.000000 9 C 1.539481 2.156255 2.167602 0.000000 10 H 2.144171 2.371085 2.498275 1.101908 0.000000 11 H 2.173015 2.532825 3.077450 1.097711 1.754857 12 C 2.561476 3.474963 2.781941 1.503403 2.129059 13 H 2.810344 3.776978 2.588458 2.205153 2.617071 14 C 3.708025 4.593344 4.067277 2.524721 3.137428 15 H 4.586226 5.540609 4.780459 3.515231 4.063576 16 H 4.067825 4.812065 4.660319 2.797808 3.412802 11 12 13 14 15 11 H 0.000000 12 C 2.144448 0.000000 13 H 3.093522 1.092816 0.000000 14 C 2.662773 1.333360 2.093798 0.000000 15 H 3.746210 2.121045 2.440332 1.087007 0.000000 16 H 2.484502 2.119362 3.078294 1.089331 1.847707 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 1.401677 1.416466 0.135939 2 1 0 0.394011 1.652068 0.465074 3 1 0 2.086791 2.255890 0.047324 4 6 0 1.785935 0.177538 -0.174337 5 1 0 2.808034 0.025267 -0.529843 6 6 0 0.972945 -1.087863 -0.093005 7 1 0 1.528349 -1.820452 0.514459 8 1 0 0.930446 -1.546581 -1.094621 9 6 0 -0.454834 -0.975122 0.471563 10 1 0 -0.833797 -1.999798 0.615180 11 1 0 -0.425397 -0.523608 1.471683 12 6 0 -1.418556 -0.225115 -0.405335 13 1 0 -1.414907 -0.513894 -1.459299 14 6 0 -2.259415 0.726661 0.000777 15 1 0 -2.946264 1.219973 -0.682206 16 1 0 -2.293785 1.055744 1.038642 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5314055 2.4370042 1.8606217 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8681272402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758325. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608682142 A.U. after 11 cycles Convg = 0.9865D-08 -V/T = 2.0103 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 0.000167210 -0.000943046 0.000323679 2 1 -0.000860509 0.000748994 -0.000146630 3 1 -0.000003923 0.000497312 -0.000237897 4 6 -0.000671919 0.000679202 -0.001701388 5 1 -0.000128647 -0.000523460 0.000475203 6 6 0.000568167 0.002060346 0.001379965 7 1 -0.000213703 -0.001207588 -0.000453799 8 1 0.000311391 -0.000678432 -0.000207009 9 6 -0.002130946 0.000529550 0.001398620 10 1 0.000360912 -0.000150941 -0.000990735 11 1 0.000197942 -0.000537650 -0.000263723 12 6 0.002020672 -0.000347693 -0.000879282 13 1 -0.000005167 -0.000277526 0.000590682 14 6 0.000125985 -0.000801256 0.000762316 15 1 0.000069773 0.000527046 -0.000061617 16 1 0.000192763 0.000425142 0.000011614 ------------------------------------------------------------------- Cartesian Forces: Max 0.002130946 RMS 0.000806373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003167186 RMS 0.000788731 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -4.93D-04 DEPred=-7.12D-04 R= 6.93D-01 SS= 1.41D+00 RLast= 2.98D-01 DXNew= 8.4853D-01 8.9508D-01 Trust test= 6.93D-01 RLast= 2.98D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00246 0.00615 0.01257 0.01494 Eigenvalues --- 0.02663 0.02683 0.02685 0.02817 0.03404 Eigenvalues --- 0.04820 0.04912 0.05387 0.09572 0.10080 Eigenvalues --- 0.12948 0.13488 0.14761 0.16000 0.16002 Eigenvalues --- 0.16019 0.16036 0.16198 0.20721 0.22021 Eigenvalues --- 0.22252 0.27158 0.28600 0.28842 0.36228 Eigenvalues --- 0.37095 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37379 0.38003 0.53815 Eigenvalues --- 0.54548 0.82850 RFO step: Lambda=-1.30756461D-04 EMin= 2.28617973D-03 Quartic linear search produced a step of -0.18558. Iteration 1 RMS(Cart)= 0.02627900 RMS(Int)= 0.00029223 Iteration 2 RMS(Cart)= 0.00040520 RMS(Int)= 0.00001091 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05210 -0.00086 0.00036 -0.00143 -0.00108 2.05102 R2 2.05439 -0.00006 -0.00069 -0.00008 -0.00077 2.05362 R3 2.52041 -0.00028 0.00116 -0.00080 0.00036 2.52077 R4 2.06513 -0.00059 -0.00093 -0.00113 -0.00206 2.06307 R5 2.84641 0.00122 -0.00053 0.00403 0.00350 2.84991 R6 2.08228 -0.00078 -0.00153 -0.00100 -0.00254 2.07974 R7 2.08339 -0.00007 -0.00149 0.00017 -0.00132 2.08207 R8 2.90920 0.00104 -0.00117 0.00228 0.00111 2.91031 R9 2.08230 -0.00070 -0.00158 -0.00080 -0.00238 2.07992 R10 2.07437 0.00005 -0.00111 0.00013 -0.00098 2.07339 R11 2.84102 0.00219 0.00078 0.00542 0.00620 2.84722 R12 2.06512 -0.00043 -0.00092 -0.00081 -0.00173 2.06339 R13 2.51969 0.00017 0.00094 -0.00026 0.00069 2.52037 R14 2.05415 -0.00019 -0.00071 -0.00020 -0.00091 2.05324 R15 2.05854 -0.00034 -0.00079 -0.00048 -0.00127 2.05727 A1 2.02859 0.00057 0.00243 0.00150 0.00393 2.03251 A2 2.14051 -0.00002 -0.00167 0.00004 -0.00163 2.13888 A3 2.11382 -0.00055 -0.00072 -0.00146 -0.00219 2.11163 A4 2.06527 -0.00068 0.00305 -0.00287 0.00019 2.06546 A5 2.22978 0.00079 -0.00508 -0.00087 -0.00594 2.22384 A6 1.98813 -0.00011 0.00197 0.00375 0.00573 1.99386 A7 1.89257 -0.00195 0.00141 -0.00649 -0.00503 1.88754 A8 1.89789 -0.00068 0.00163 -0.00286 -0.00124 1.89665 A9 2.04751 0.00317 -0.00704 0.00346 -0.00357 2.04394 A10 1.81693 0.00085 0.00231 0.00693 0.00925 1.82618 A11 1.89019 -0.00030 0.00008 0.00233 0.00242 1.89260 A12 1.90487 -0.00132 0.00257 -0.00281 -0.00026 1.90461 A13 1.87408 -0.00107 -0.00171 0.00033 -0.00137 1.87271 A14 1.91705 -0.00004 0.00192 0.00002 0.00193 1.91898 A15 2.00110 0.00183 -0.00287 0.00087 -0.00200 1.99910 A16 1.84727 0.00063 0.00241 0.00357 0.00598 1.85326 A17 1.89597 -0.00098 0.00026 -0.00259 -0.00230 1.89366 A18 1.92134 -0.00047 0.00030 -0.00193 -0.00163 1.91971 A19 2.01371 0.00018 0.00233 0.00107 0.00339 2.01710 A20 2.19285 0.00023 -0.00334 0.00014 -0.00321 2.18963 A21 2.07657 -0.00042 0.00092 -0.00129 -0.00038 2.07619 A22 2.13064 -0.00049 -0.00118 -0.00146 -0.00264 2.12800 A23 2.12437 0.00002 -0.00095 -0.00009 -0.00104 2.12333 A24 2.02817 0.00047 0.00213 0.00156 0.00369 2.03186 D1 3.10645 0.00079 0.00472 0.00589 0.01060 3.11705 D2 -0.03973 0.00043 0.00004 0.00647 0.00652 -0.03320 D3 -0.00906 0.00026 0.00213 0.00246 0.00458 -0.00448 D4 3.12795 -0.00010 -0.00255 0.00305 0.00051 3.12845 D5 -2.19919 0.00031 0.02411 0.00325 0.02734 -2.17185 D6 2.11873 0.00064 0.01982 -0.00013 0.01970 2.13843 D7 -0.05241 0.00059 0.02031 0.00351 0.02383 -0.02858 D8 0.93799 -0.00004 0.01963 0.00379 0.02340 0.96139 D9 -1.02728 0.00029 0.01534 0.00042 0.01576 -1.01152 D10 3.08477 0.00025 0.01583 0.00405 0.01989 3.10466 D11 -2.97946 0.00032 0.00610 0.01159 0.01770 -2.96176 D12 -0.97855 0.00047 0.00899 0.01599 0.02500 -0.95355 D13 1.19547 0.00118 0.00875 0.01409 0.02287 1.21834 D14 -0.83146 -0.00024 0.00304 0.00735 0.01036 -0.82110 D15 1.16945 -0.00009 0.00593 0.01175 0.01767 1.18712 D16 -2.93972 0.00062 0.00569 0.00985 0.01554 -2.92419 D17 1.13610 -0.00006 0.00711 0.01525 0.02235 1.15845 D18 3.13701 0.00008 0.01001 0.01965 0.02965 -3.11652 D19 -0.97216 0.00080 0.00977 0.01775 0.02752 -0.94464 D20 0.82877 -0.00057 0.00182 0.01277 0.01460 0.84337 D21 -2.32509 -0.00109 -0.00257 0.00442 0.00185 -2.32324 D22 -1.26739 0.00032 0.00566 0.01366 0.01931 -1.24808 D23 1.86193 -0.00020 0.00126 0.00531 0.00657 1.86850 D24 3.00051 0.00038 0.00245 0.01190 0.01435 3.01486 D25 -0.15334 -0.00014 -0.00195 0.00355 0.00160 -0.15174 D26 -3.12166 0.00041 0.00180 0.00871 0.01051 -3.11115 D27 0.02308 0.00006 0.00032 0.00475 0.00507 0.02815 D28 0.00726 -0.00013 -0.00272 0.00011 -0.00261 0.00465 D29 -3.13118 -0.00047 -0.00420 -0.00385 -0.00805 -3.13923 Item Value Threshold Converged? Maximum Force 0.003167 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.106240 0.001800 NO RMS Displacement 0.026292 0.001200 NO Predicted change in Energy=-8.384426D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.103055 0.060033 -1.131743 2 1 0 -4.723804 -0.552746 -0.320161 3 1 0 -5.551685 -0.468517 -1.968611 4 6 0 -5.011649 1.390829 -1.129422 5 1 0 -5.395441 1.938199 -1.992535 6 6 0 -4.435480 2.267858 -0.046260 7 1 0 -5.203383 2.999694 0.246925 8 1 0 -3.623449 2.874414 -0.478259 9 6 0 -3.920373 1.566743 1.224532 10 1 0 -3.714555 2.350023 1.969876 11 1 0 -4.711492 0.938098 1.652046 12 6 0 -2.667189 0.754073 1.026574 13 1 0 -1.858982 1.256906 0.491593 14 6 0 -2.472824 -0.488635 1.470101 15 1 0 -1.533145 -1.012532 1.318196 16 1 0 -3.248941 -1.031766 2.006595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085354 0.000000 3 H 1.086730 1.846582 0.000000 4 C 1.333933 2.124909 2.110223 0.000000 5 H 2.086615 3.074530 2.411901 1.091730 0.000000 6 C 2.549200 2.848501 3.525492 1.508108 2.195037 7 H 3.248445 3.629244 4.130182 2.125921 2.485727 8 H 3.246077 3.602943 4.136959 2.133574 2.511869 9 C 3.036601 2.742957 4.123060 2.600564 3.558557 10 H 4.097807 3.832613 5.179854 3.494017 4.323850 11 H 2.945131 2.472320 3.974122 2.834012 3.840698 12 C 3.327682 2.784087 4.334302 3.248118 4.237987 13 H 3.819913 3.484393 4.760855 3.547525 4.375111 14 C 3.740153 2.876815 4.615683 4.090909 5.140142 15 H 4.460589 3.616065 5.219934 4.885383 5.880909 16 H 3.805118 2.796154 4.628405 4.337131 5.424131 6 7 8 9 10 6 C 0.000000 7 H 1.100553 0.000000 8 H 1.101784 1.742923 0.000000 9 C 1.540068 2.157586 2.167410 0.000000 10 H 2.142729 2.367961 2.505324 1.100648 0.000000 11 H 2.174555 2.542932 3.077557 1.097193 1.757394 12 C 2.563078 3.476053 2.770343 1.506682 2.129284 13 H 2.819512 3.779178 2.582689 2.209645 2.612159 14 C 3.708048 4.595710 4.053411 2.525922 3.138416 15 H 4.587619 5.542222 4.764973 3.515720 4.060790 16 H 4.063201 4.813413 4.644674 2.795477 3.413890 11 12 13 14 15 11 H 0.000000 12 C 2.145753 0.000000 13 H 3.095982 1.091899 0.000000 14 C 2.660884 1.333723 2.093130 0.000000 15 H 3.744102 2.119432 2.437169 1.086526 0.000000 16 H 2.478936 2.118513 3.076563 1.088658 1.848843 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 1.415816 1.408229 0.138920 2 1 0 0.421013 1.640602 0.505474 3 1 0 2.101016 2.245226 0.034428 4 6 0 1.787837 0.170685 -0.191933 5 1 0 2.798600 0.018399 -0.575393 6 6 0 0.967046 -1.090530 -0.091789 7 1 0 1.526547 -1.816138 0.517857 8 1 0 0.907685 -1.552911 -1.090092 9 6 0 -0.453353 -0.959210 0.488756 10 1 0 -0.831436 -1.978192 0.662405 11 1 0 -0.412262 -0.476384 1.473146 12 6 0 -1.428345 -0.232712 -0.401009 13 1 0 -1.450517 -0.560394 -1.442342 14 6 0 -2.260033 0.734013 -0.010426 15 1 0 -2.960875 1.201101 -0.696858 16 1 0 -2.273576 1.095838 1.016256 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5462616 2.4236103 1.8587331 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7706498529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758325. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608798697 A.U. after 10 cycles Convg = 0.9277D-08 -V/T = 2.0103 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 -0.000237181 0.000149027 -0.000014279 2 1 -0.000406029 0.000228997 -0.000247313 3 1 -0.000110277 -0.000005970 -0.000172304 4 6 0.000175419 -0.000213796 -0.000261224 5 1 -0.000036818 0.000072476 0.000055506 6 6 -0.000095546 0.000083897 0.000392243 7 1 -0.000163922 -0.000109549 -0.000126606 8 1 0.000129854 -0.000010561 -0.000057603 9 6 -0.000246172 -0.000134709 -0.000424624 10 1 0.000248677 0.000067859 -0.000232990 11 1 0.000005021 -0.000259292 0.000122655 12 6 0.000297734 -0.000306507 0.000680355 13 1 0.000040673 0.000071481 -0.000003287 14 6 0.000233288 0.000367732 0.000274080 15 1 0.000131619 0.000006441 -0.000130752 16 1 0.000033661 -0.000007528 0.000146145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680355 RMS 0.000215771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002842721 RMS 0.000597697 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.17D-04 DEPred=-8.38D-05 R= 1.39D+00 SS= 1.41D+00 RLast= 9.37D-02 DXNew= 1.4270D+00 2.8104D-01 Trust test= 1.39D+00 RLast= 9.37D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 0 Eigenvalues --- 0.00232 0.00250 0.00531 0.01274 0.01432 Eigenvalues --- 0.02674 0.02684 0.02698 0.02800 0.03451 Eigenvalues --- 0.04206 0.05051 0.05454 0.09536 0.09985 Eigenvalues --- 0.12902 0.13335 0.14947 0.15967 0.16000 Eigenvalues --- 0.16025 0.16038 0.16431 0.21036 0.21899 Eigenvalues --- 0.22141 0.27677 0.28628 0.29154 0.36128 Eigenvalues --- 0.36976 0.37148 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37275 0.38193 0.53362 Eigenvalues --- 0.54228 0.58168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.83846537D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46797 -0.46797 Iteration 1 RMS(Cart)= 0.02080050 RMS(Int)= 0.00012912 Iteration 2 RMS(Cart)= 0.00021780 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05102 -0.00046 -0.00050 -0.00012 -0.00062 2.05040 R2 2.05362 0.00018 -0.00036 0.00039 0.00003 2.05365 R3 2.52077 -0.00033 0.00017 -0.00034 -0.00018 2.52059 R4 2.06307 0.00001 -0.00096 0.00015 -0.00082 2.06226 R5 2.84991 0.00055 0.00164 -0.00050 0.00113 2.85105 R6 2.07974 0.00001 -0.00119 0.00038 -0.00081 2.07894 R7 2.08207 0.00011 -0.00062 0.00065 0.00003 2.08210 R8 2.91031 0.00070 0.00052 -0.00078 -0.00026 2.91005 R9 2.07992 -0.00006 -0.00111 0.00018 -0.00094 2.07899 R10 2.07339 0.00019 -0.00046 0.00079 0.00033 2.07373 R11 2.84722 0.00042 0.00290 -0.00076 0.00214 2.84935 R12 2.06339 0.00006 -0.00081 0.00044 -0.00037 2.06301 R13 2.52037 -0.00018 0.00032 -0.00051 -0.00019 2.52018 R14 2.05324 0.00013 -0.00043 0.00035 -0.00008 2.05316 R15 2.05727 0.00005 -0.00060 0.00036 -0.00024 2.05703 A1 2.03251 0.00003 0.00184 -0.00148 0.00035 2.03287 A2 2.13888 0.00014 -0.00076 0.00057 -0.00020 2.13868 A3 2.11163 -0.00017 -0.00102 0.00095 -0.00008 2.11155 A4 2.06546 -0.00066 0.00009 -0.00067 -0.00059 2.06487 A5 2.22384 0.00148 -0.00278 0.00118 -0.00160 2.22223 A6 1.99386 -0.00082 0.00268 -0.00054 0.00213 1.99599 A7 1.88754 -0.00131 -0.00235 -0.00088 -0.00323 1.88431 A8 1.89665 -0.00063 -0.00058 -0.00085 -0.00143 1.89522 A9 2.04394 0.00284 -0.00167 0.00163 -0.00004 2.04389 A10 1.82618 0.00041 0.00433 -0.00094 0.00339 1.82957 A11 1.89260 -0.00047 0.00113 0.00175 0.00287 1.89548 A12 1.90461 -0.00107 -0.00012 -0.00099 -0.00112 1.90349 A13 1.87271 -0.00076 -0.00064 -0.00066 -0.00131 1.87140 A14 1.91898 -0.00001 0.00090 0.00217 0.00307 1.92205 A15 1.99910 0.00149 -0.00093 0.00129 0.00035 1.99945 A16 1.85326 0.00030 0.00280 -0.00037 0.00243 1.85569 A17 1.89366 -0.00078 -0.00108 -0.00354 -0.00463 1.88904 A18 1.91971 -0.00035 -0.00076 0.00084 0.00008 1.91979 A19 2.01710 -0.00035 0.00159 -0.00189 -0.00031 2.01679 A20 2.18963 0.00064 -0.00150 0.00232 0.00080 2.19044 A21 2.07619 -0.00030 -0.00018 -0.00031 -0.00050 2.07569 A22 2.12800 -0.00018 -0.00124 -0.00010 -0.00134 2.12666 A23 2.12333 0.00013 -0.00049 0.00130 0.00081 2.12414 A24 2.03186 0.00005 0.00173 -0.00120 0.00052 2.03238 D1 3.11705 0.00035 0.00496 0.00310 0.00805 3.12510 D2 -0.03320 0.00010 0.00305 -0.00128 0.00177 -0.03143 D3 -0.00448 0.00010 0.00214 0.00085 0.00299 -0.00149 D4 3.12845 -0.00015 0.00024 -0.00353 -0.00329 3.12516 D5 -2.17185 0.00008 0.01280 0.00595 0.01875 -2.15310 D6 2.13843 0.00058 0.00922 0.00792 0.01714 2.15557 D7 -0.02858 0.00042 0.01115 0.00874 0.01990 -0.00867 D8 0.96139 -0.00016 0.01095 0.00173 0.01267 0.97406 D9 -1.01152 0.00034 0.00737 0.00369 0.01106 -1.00046 D10 3.10466 0.00018 0.00931 0.00452 0.01382 3.11848 D11 -2.96176 0.00020 0.00828 0.00251 0.01080 -2.95096 D12 -0.95355 0.00014 0.01170 0.00283 0.01453 -0.93902 D13 1.21834 0.00079 0.01070 0.00667 0.01737 1.23571 D14 -0.82110 0.00011 0.00485 0.00396 0.00881 -0.81229 D15 1.18712 0.00006 0.00827 0.00428 0.01254 1.19966 D16 -2.92419 0.00071 0.00727 0.00811 0.01538 -2.90881 D17 1.15845 -0.00020 0.01046 0.00326 0.01372 1.17218 D18 -3.11652 -0.00026 0.01388 0.00358 0.01746 -3.09906 D19 -0.94464 0.00039 0.01288 0.00742 0.02030 -0.92434 D20 0.84337 -0.00058 0.00683 -0.02311 -0.01627 0.82709 D21 -2.32324 -0.00078 0.00087 -0.01761 -0.01674 -2.33998 D22 -1.24808 -0.00001 0.00904 -0.02055 -0.01151 -1.25959 D23 1.86850 -0.00021 0.00307 -0.01505 -0.01198 1.85652 D24 3.01486 0.00026 0.00671 -0.01857 -0.01185 3.00301 D25 -0.15174 0.00006 0.00075 -0.01307 -0.01232 -0.16406 D26 -3.11115 0.00004 0.00492 -0.00634 -0.00142 -3.11258 D27 0.02815 -0.00001 0.00237 -0.00254 -0.00018 0.02797 D28 0.00465 -0.00016 -0.00122 -0.00069 -0.00191 0.00275 D29 -3.13923 -0.00022 -0.00377 0.00311 -0.00066 -3.13989 Item Value Threshold Converged? Maximum Force 0.002843 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.092000 0.001800 NO RMS Displacement 0.020818 0.001200 NO Predicted change in Energy=-4.588181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.126276 0.065889 -1.133996 2 1 0 -4.772489 -0.549119 -0.313095 3 1 0 -5.575354 -0.458199 -1.973445 4 6 0 -5.009237 1.394580 -1.137229 5 1 0 -5.375022 1.944208 -2.006161 6 6 0 -4.431685 2.264672 -0.048388 7 1 0 -5.198001 2.998827 0.241533 8 1 0 -3.613111 2.865503 -0.476064 9 6 0 -3.925006 1.555961 1.221411 10 1 0 -3.728543 2.335063 1.972901 11 1 0 -4.714430 0.917647 1.638048 12 6 0 -2.661661 0.755331 1.030496 13 1 0 -1.857617 1.264706 0.495836 14 6 0 -2.454191 -0.483039 1.479878 15 1 0 -1.508160 -0.996093 1.330699 16 1 0 -3.224666 -1.033264 2.017021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085026 0.000000 3 H 1.086744 1.846516 0.000000 4 C 1.333840 2.124433 2.110104 0.000000 5 H 2.085816 3.073467 2.410967 1.091299 0.000000 6 C 2.548657 2.846689 3.525316 1.508708 2.196693 7 H 3.240270 3.616158 4.123051 2.123729 2.489114 8 H 3.249675 3.609759 4.139993 2.133055 2.508848 9 C 3.035014 2.739398 4.121601 2.600920 3.559565 10 H 4.093363 3.825455 5.175584 3.492505 4.323956 11 H 2.929051 2.441666 3.959422 2.831349 3.843237 12 C 3.351819 2.821776 4.357284 3.258648 4.242293 13 H 3.844171 3.527153 4.784069 3.551968 4.369651 14 C 3.778055 2.931488 4.654859 4.111321 5.155119 15 H 4.504808 3.682076 5.267710 4.905459 5.893439 16 H 3.840986 2.838942 4.666932 4.362157 5.447510 6 7 8 9 10 6 C 0.000000 7 H 1.100126 0.000000 8 H 1.101802 1.744877 0.000000 9 C 1.539930 2.159291 2.166472 0.000000 10 H 2.141255 2.365908 2.508409 1.100152 0.000000 11 H 2.176807 2.552529 3.078395 1.097370 1.758740 12 C 2.564193 3.476889 2.761848 1.507813 2.126480 13 H 2.814593 3.772268 2.566885 2.210291 2.612996 14 C 3.714296 4.602758 4.047411 2.527375 3.131891 15 H 4.591456 5.546223 4.754696 3.516542 4.054519 16 H 4.074211 4.827439 4.644001 2.797778 3.406092 11 12 13 14 15 11 H 0.000000 12 C 2.146935 0.000000 13 H 3.096204 1.091701 0.000000 14 C 2.663760 1.333622 2.092570 0.000000 15 H 3.746602 2.118531 2.435227 1.086486 0.000000 16 H 2.483761 2.118792 3.076279 1.088533 1.849003 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 1.442407 1.399152 0.141748 2 1 0 0.459822 1.639733 0.534087 3 1 0 2.135180 2.228726 0.028236 4 6 0 1.793050 0.159532 -0.203969 5 1 0 2.794670 -0.001871 -0.606011 6 6 0 0.958984 -1.092484 -0.089990 7 1 0 1.517850 -1.818151 0.519398 8 1 0 0.885974 -1.557744 -1.086067 9 6 0 -0.455584 -0.941962 0.499692 10 1 0 -0.837729 -1.955461 0.692355 11 1 0 -0.406900 -0.440237 1.474435 12 6 0 -1.436334 -0.230668 -0.397910 13 1 0 -1.457728 -0.570751 -1.435068 14 6 0 -2.273477 0.735651 -0.018481 15 1 0 -2.975942 1.190417 -0.711434 16 1 0 -2.289469 1.110006 1.003530 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5824251 2.3948804 1.8490208 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5518559731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758325. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608858225 A.U. after 11 cycles Convg = 0.3952D-08 -V/T = 2.0103 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 -0.000400077 0.000355094 -0.000201853 2 1 0.000005041 -0.000042852 -0.000067172 3 1 -0.000058845 -0.000084587 -0.000103803 4 6 0.000192937 -0.000559559 0.000319416 5 1 0.000106146 0.000332124 -0.000141518 6 6 -0.000108662 -0.000595284 -0.000363003 7 1 -0.000061257 0.000246342 0.000141914 8 1 -0.000076342 0.000215273 0.000111663 9 6 0.000542263 -0.000287437 -0.000375972 10 1 -0.000075221 0.000271805 0.000140173 11 1 0.000056918 0.000073416 0.000154797 12 6 -0.000478857 -0.000335673 0.000298165 13 1 0.000109236 0.000169045 -0.000058285 14 6 0.000125355 0.000345025 0.000014953 15 1 0.000159256 -0.000043412 0.000011317 16 1 -0.000037892 -0.000059320 0.000119208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595284 RMS 0.000245878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001723863 RMS 0.000355747 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -5.95D-05 DEPred=-4.59D-05 R= 1.30D+00 SS= 1.41D+00 RLast= 6.94D-02 DXNew= 1.4270D+00 2.0831D-01 Trust test= 1.30D+00 RLast= 6.94D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 0 Eigenvalues --- 0.00245 0.00252 0.00513 0.01299 0.01346 Eigenvalues --- 0.02679 0.02688 0.02735 0.02834 0.03458 Eigenvalues --- 0.04194 0.05045 0.05358 0.09590 0.10138 Eigenvalues --- 0.12836 0.13409 0.14751 0.15933 0.16002 Eigenvalues --- 0.16023 0.16037 0.16846 0.20599 0.22143 Eigenvalues --- 0.22256 0.26341 0.28629 0.29688 0.35492 Eigenvalues --- 0.36450 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37265 0.37392 0.38548 0.40315 Eigenvalues --- 0.53997 0.54730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.65741778D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64787 -0.84979 0.20193 Iteration 1 RMS(Cart)= 0.01732265 RMS(Int)= 0.00009275 Iteration 2 RMS(Cart)= 0.00013491 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05040 -0.00003 -0.00018 0.00047 0.00028 2.05068 R2 2.05365 0.00014 0.00017 0.00013 0.00030 2.05395 R3 2.52059 -0.00019 -0.00019 -0.00018 -0.00037 2.52023 R4 2.06226 0.00024 -0.00011 0.00051 0.00040 2.06265 R5 2.85105 0.00019 0.00003 -0.00010 -0.00007 2.85098 R6 2.07894 0.00024 -0.00001 0.00040 0.00039 2.07933 R7 2.08210 0.00002 0.00029 0.00001 0.00030 2.08241 R8 2.91005 0.00032 -0.00039 -0.00036 -0.00076 2.90929 R9 2.07899 0.00027 -0.00013 0.00079 0.00066 2.07965 R10 2.07373 -0.00003 0.00041 -0.00027 0.00015 2.07388 R11 2.84935 -0.00019 0.00013 -0.00026 -0.00013 2.84922 R12 2.06301 0.00019 0.00011 0.00038 0.00048 2.06350 R13 2.52018 -0.00013 -0.00026 -0.00008 -0.00035 2.51983 R14 2.05316 0.00016 0.00013 0.00019 0.00032 2.05349 R15 2.05703 0.00012 0.00010 0.00015 0.00025 2.05728 A1 2.03287 -0.00005 -0.00057 -0.00023 -0.00080 2.03207 A2 2.13868 0.00008 0.00020 -0.00005 0.00015 2.13883 A3 2.11155 -0.00003 0.00039 0.00023 0.00062 2.11217 A4 2.06487 -0.00031 -0.00042 0.00035 -0.00007 2.06481 A5 2.22223 0.00115 0.00016 0.00191 0.00207 2.22430 A6 1.99599 -0.00084 0.00022 -0.00221 -0.00199 1.99400 A7 1.88431 -0.00055 -0.00108 0.00017 -0.00092 1.88339 A8 1.89522 -0.00037 -0.00068 0.00054 -0.00014 1.89508 A9 2.04389 0.00172 0.00069 0.00301 0.00370 2.04759 A10 1.82957 0.00012 0.00033 -0.00187 -0.00155 1.82802 A11 1.89548 -0.00048 0.00137 -0.00157 -0.00019 1.89529 A12 1.90349 -0.00060 -0.00067 -0.00080 -0.00148 1.90201 A13 1.87140 -0.00044 -0.00057 -0.00136 -0.00193 1.86947 A14 1.92205 0.00004 0.00160 0.00028 0.00188 1.92393 A15 1.99945 0.00065 0.00063 0.00033 0.00095 2.00040 A16 1.85569 0.00003 0.00037 -0.00164 -0.00127 1.85442 A17 1.88904 -0.00017 -0.00253 0.00207 -0.00046 1.88858 A18 1.91979 -0.00016 0.00038 0.00015 0.00053 1.92032 A19 2.01679 -0.00028 -0.00089 -0.00072 -0.00162 2.01517 A20 2.19044 0.00040 0.00117 0.00081 0.00196 2.19240 A21 2.07569 -0.00012 -0.00025 -0.00038 -0.00064 2.07505 A22 2.12666 -0.00004 -0.00033 -0.00017 -0.00050 2.12616 A23 2.12414 0.00006 0.00074 0.00029 0.00103 2.12517 A24 2.03238 -0.00001 -0.00040 -0.00013 -0.00054 2.03185 D1 3.12510 0.00000 0.00308 -0.00470 -0.00162 3.12348 D2 -0.03143 -0.00006 -0.00017 -0.00076 -0.00093 -0.03236 D3 -0.00149 0.00003 0.00101 -0.00048 0.00053 -0.00096 D4 3.12516 -0.00003 -0.00223 0.00345 0.00121 3.12638 D5 -2.15310 0.00000 0.00663 0.01069 0.01732 -2.13578 D6 2.15557 0.00032 0.00713 0.01252 0.01965 2.17522 D7 -0.00867 0.00015 0.00808 0.01089 0.01897 0.01030 D8 0.97406 -0.00006 0.00348 0.01451 0.01799 0.99205 D9 -1.00046 0.00026 0.00398 0.01634 0.02032 -0.98014 D10 3.11848 0.00009 0.00494 0.01471 0.01965 3.13813 D11 -2.95096 0.00015 0.00342 -0.00574 -0.00232 -2.95328 D12 -0.93902 -0.00004 0.00437 -0.00828 -0.00392 -0.94294 D13 1.23571 0.00027 0.00664 -0.00760 -0.00097 1.23474 D14 -0.81229 0.00027 0.00361 -0.00462 -0.00101 -0.81329 D15 1.19966 0.00009 0.00456 -0.00716 -0.00261 1.19705 D16 -2.90881 0.00040 0.00683 -0.00649 0.00035 -2.90846 D17 1.17218 -0.00015 0.00438 -0.00807 -0.00369 1.16849 D18 -3.09906 -0.00034 0.00532 -0.01061 -0.00529 -3.10435 D19 -0.92434 -0.00002 0.00759 -0.00993 -0.00234 -0.92668 D20 0.82709 -0.00026 -0.01349 0.00222 -0.01127 0.81582 D21 -2.33998 -0.00041 -0.01122 -0.01132 -0.02254 -2.36252 D22 -1.25959 0.00001 -0.01136 0.00226 -0.00910 -1.26869 D23 1.85652 -0.00014 -0.00909 -0.01128 -0.02037 1.83615 D24 3.00301 0.00016 -0.01058 0.00297 -0.00761 2.99540 D25 -0.16406 0.00001 -0.00831 -0.01057 -0.01888 -0.18294 D26 -3.11258 0.00012 -0.00305 0.01299 0.00995 -3.10263 D27 0.02797 0.00002 -0.00114 0.00610 0.00497 0.03294 D28 0.00275 -0.00004 -0.00071 -0.00097 -0.00169 0.00106 D29 -3.13989 -0.00014 0.00120 -0.00786 -0.00667 3.13663 Item Value Threshold Converged? Maximum Force 0.001724 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.066459 0.001800 NO RMS Displacement 0.017355 0.001200 NO Predicted change in Energy=-2.213389D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.144063 0.070497 -1.143337 2 1 0 -4.807657 -0.550789 -0.319662 3 1 0 -5.589296 -0.446940 -1.989140 4 6 0 -5.008860 1.397272 -1.143042 5 1 0 -5.356324 1.953102 -2.015803 6 6 0 -4.432867 2.260311 -0.047831 7 1 0 -5.200223 2.992610 0.244807 8 1 0 -3.614903 2.865355 -0.471123 9 6 0 -3.925082 1.548505 1.219307 10 1 0 -3.729054 2.327347 1.971693 11 1 0 -4.713213 0.909265 1.637174 12 6 0 -2.660536 0.750210 1.027112 13 1 0 -1.861615 1.259786 0.484502 14 6 0 -2.440278 -0.479649 1.492935 15 1 0 -1.489551 -0.985517 1.347882 16 1 0 -3.201924 -1.028690 2.043974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085175 0.000000 3 H 1.086903 1.846321 0.000000 4 C 1.333646 2.124471 2.110428 0.000000 5 H 2.085775 3.073663 2.411471 1.091509 0.000000 6 C 2.549749 2.848973 3.526361 1.508672 2.195464 7 H 3.235559 3.609489 4.119758 2.123169 2.493050 8 H 3.255984 3.621553 4.144141 2.133040 2.500157 9 C 3.041793 2.748527 4.128625 2.603486 3.560630 10 H 4.098662 3.833714 5.181252 3.493496 4.322984 11 H 2.936052 2.443335 3.969505 2.838161 3.853236 12 C 3.367605 2.848952 4.371336 3.262343 4.239523 13 H 3.852107 3.550215 4.788259 3.545836 4.352609 14 C 3.816155 2.982458 4.694916 4.131443 5.170382 15 H 4.547174 3.738920 5.313538 4.926248 5.907774 16 H 3.890894 2.897161 4.722709 4.394016 5.478532 6 7 8 9 10 6 C 0.000000 7 H 1.100333 0.000000 8 H 1.101961 1.744129 0.000000 9 C 1.539530 2.158952 2.165146 0.000000 10 H 2.139702 2.364117 2.503964 1.100503 0.000000 11 H 2.177881 2.552684 3.078554 1.097448 1.758246 12 C 2.564579 3.477121 2.762131 1.507744 2.126341 13 H 2.809940 3.769142 2.562243 2.209342 2.615100 14 C 3.721795 4.607788 4.052940 2.528424 3.125601 15 H 4.598535 5.550798 4.759739 3.517046 4.047169 16 H 4.087590 4.837464 4.654015 2.800887 3.397951 11 12 13 14 15 11 H 0.000000 12 C 2.147314 0.000000 13 H 3.095663 1.091956 0.000000 14 C 2.667606 1.333439 2.092229 0.000000 15 H 3.750451 2.118218 2.434182 1.086658 0.000000 16 H 2.491013 2.119338 3.076605 1.088666 1.848954 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 1.467289 1.393014 0.145331 2 1 0 0.493700 1.644385 0.553424 3 1 0 2.167176 2.215406 0.022092 4 6 0 1.797537 0.150527 -0.209317 5 1 0 2.790532 -0.021381 -0.628603 6 6 0 0.952953 -1.093534 -0.086519 7 1 0 1.507353 -1.819746 0.526662 8 1 0 0.876521 -1.565450 -1.079380 9 6 0 -0.460736 -0.932581 0.501467 10 1 0 -0.847348 -1.944265 0.696743 11 1 0 -0.411649 -0.429277 1.475463 12 6 0 -1.438089 -0.220429 -0.399039 13 1 0 -1.452415 -0.558885 -1.437119 14 6 0 -2.288022 0.735007 -0.021129 15 1 0 -2.992491 1.183061 -0.716683 16 1 0 -2.316971 1.104129 1.002641 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6116450 2.3691314 1.8384751 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3201520617 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758325. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608883591 A.U. after 10 cycles Convg = 0.5640D-08 -V/T = 2.0103 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 -0.000114574 0.000095485 -0.000118189 2 1 0.000059412 -0.000022637 0.000071452 3 1 -0.000065332 0.000013725 0.000009677 4 6 0.000300799 -0.000255519 0.000123204 5 1 0.000007102 0.000202500 -0.000028997 6 6 -0.000108351 -0.000240824 -0.000424279 7 1 -0.000048130 0.000178282 0.000152724 8 1 -0.000134526 0.000053886 0.000053239 9 6 0.000239954 -0.000421468 -0.000218982 10 1 -0.000029440 0.000080360 0.000048791 11 1 0.000019616 0.000059856 0.000059492 12 6 -0.000063512 0.000285809 0.000484387 13 1 -0.000030715 -0.000031779 -0.000191306 14 6 0.000040538 0.000060472 0.000162240 15 1 -0.000001807 -0.000048732 -0.000134837 16 1 -0.000071035 -0.000009415 -0.000048616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484387 RMS 0.000165374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000347764 RMS 0.000106469 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -2.54D-05 DEPred=-2.21D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 6.34D-02 DXNew= 1.4270D+00 1.9016D-01 Trust test= 1.15D+00 RLast= 6.34D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00229 0.00248 0.00497 0.01304 0.01571 Eigenvalues --- 0.02676 0.02694 0.02809 0.02970 0.03444 Eigenvalues --- 0.04119 0.04942 0.05296 0.09607 0.10204 Eigenvalues --- 0.12840 0.13615 0.14823 0.15873 0.16002 Eigenvalues --- 0.16026 0.16046 0.16475 0.20502 0.22156 Eigenvalues --- 0.22221 0.24420 0.28653 0.29474 0.34157 Eigenvalues --- 0.36392 0.37224 0.37230 0.37230 0.37232 Eigenvalues --- 0.37258 0.37272 0.37488 0.37662 0.40112 Eigenvalues --- 0.53967 0.54726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.21591838D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94595 0.40409 -0.59515 0.24512 Iteration 1 RMS(Cart)= 0.00460135 RMS(Int)= 0.00001332 Iteration 2 RMS(Cart)= 0.00001782 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05068 0.00008 0.00003 0.00023 0.00027 2.05095 R2 2.05395 0.00001 0.00018 -0.00017 0.00001 2.05396 R3 2.52023 -0.00008 -0.00013 -0.00005 -0.00018 2.52005 R4 2.06265 0.00012 0.00020 0.00008 0.00028 2.06293 R5 2.85098 -0.00014 -0.00046 0.00000 -0.00046 2.85052 R6 2.07933 0.00019 0.00032 0.00010 0.00042 2.07974 R7 2.08241 -0.00009 0.00032 -0.00047 -0.00015 2.08225 R8 2.90929 0.00018 -0.00032 0.00058 0.00026 2.90955 R9 2.07965 0.00009 0.00022 0.00005 0.00027 2.07992 R10 2.07388 -0.00003 0.00035 -0.00041 -0.00006 2.07382 R11 2.84922 -0.00027 -0.00076 0.00024 -0.00053 2.84870 R12 2.06350 0.00006 0.00027 -0.00012 0.00015 2.06365 R13 2.51983 -0.00001 -0.00022 0.00018 -0.00003 2.51980 R14 2.05349 0.00004 0.00018 -0.00010 0.00008 2.05356 R15 2.05728 0.00003 0.00022 -0.00016 0.00005 2.05733 A1 2.03207 0.00004 -0.00080 0.00097 0.00018 2.03224 A2 2.13883 -0.00004 0.00032 -0.00058 -0.00025 2.13858 A3 2.11217 0.00000 0.00047 -0.00039 0.00009 2.11226 A4 2.06481 0.00005 -0.00025 0.00078 0.00053 2.06533 A5 2.22430 0.00024 0.00078 -0.00011 0.00068 2.22497 A6 1.99400 -0.00029 -0.00055 -0.00069 -0.00125 1.99276 A7 1.88339 -0.00001 0.00015 0.00016 0.00031 1.88370 A8 1.89508 -0.00011 -0.00019 0.00015 -0.00004 1.89504 A9 2.04759 0.00035 0.00066 0.00079 0.00145 2.04905 A10 1.82802 -0.00001 -0.00100 0.00012 -0.00088 1.82715 A11 1.89529 -0.00019 0.00042 -0.00135 -0.00093 1.89436 A12 1.90201 -0.00007 -0.00025 0.00007 -0.00018 1.90184 A13 1.86947 -0.00013 -0.00002 -0.00094 -0.00095 1.86851 A14 1.92393 0.00000 0.00050 -0.00006 0.00044 1.92437 A15 2.00040 0.00020 0.00056 0.00017 0.00073 2.00113 A16 1.85442 0.00000 -0.00055 -0.00016 -0.00071 1.85370 A17 1.88858 -0.00004 -0.00103 0.00113 0.00010 1.88869 A18 1.92032 -0.00006 0.00040 -0.00016 0.00023 1.92055 A19 2.01517 0.00002 -0.00085 0.00091 0.00007 2.01524 A20 2.19240 -0.00005 0.00096 -0.00096 0.00001 2.19241 A21 2.07505 0.00004 -0.00005 0.00013 0.00009 2.07514 A22 2.12616 0.00000 0.00021 -0.00034 -0.00013 2.12603 A23 2.12517 -0.00004 0.00048 -0.00055 -0.00007 2.12510 A24 2.03185 0.00005 -0.00069 0.00090 0.00021 2.03205 D1 3.12348 0.00001 0.00031 0.00095 0.00126 3.12474 D2 -0.03236 -0.00005 -0.00093 -0.00113 -0.00206 -0.03442 D3 -0.00096 -0.00003 -0.00011 0.00038 0.00028 -0.00068 D4 3.12638 -0.00009 -0.00134 -0.00169 -0.00304 3.12334 D5 -2.13578 0.00004 -0.00108 0.00897 0.00790 -2.12788 D6 2.17522 0.00010 0.00011 0.00868 0.00878 2.18400 D7 0.01030 0.00003 0.00010 0.00786 0.00796 0.01826 D8 0.99205 -0.00002 -0.00227 0.00698 0.00471 0.99676 D9 -0.98014 0.00004 -0.00109 0.00669 0.00560 -0.97454 D10 3.13813 -0.00003 -0.00110 0.00587 0.00477 -3.14029 D11 -2.95328 0.00002 -0.00043 -0.00277 -0.00321 -2.95649 D12 -0.94294 -0.00006 -0.00083 -0.00352 -0.00435 -0.94729 D13 1.23474 0.00002 0.00053 -0.00365 -0.00312 1.23162 D14 -0.81329 0.00010 0.00060 -0.00310 -0.00250 -0.81580 D15 1.19705 0.00003 0.00020 -0.00385 -0.00364 1.19340 D16 -2.90846 0.00011 0.00156 -0.00398 -0.00241 -2.91087 D17 1.16849 -0.00004 -0.00047 -0.00363 -0.00411 1.16438 D18 -3.10435 -0.00012 -0.00087 -0.00438 -0.00525 -3.10960 D19 -0.92668 -0.00004 0.00049 -0.00451 -0.00402 -0.93070 D20 0.81582 -0.00015 -0.00867 -0.00096 -0.00963 0.80620 D21 -2.36252 -0.00002 -0.00510 0.00173 -0.00337 -2.36589 D22 -1.26869 -0.00009 -0.00827 -0.00068 -0.00895 -1.27764 D23 1.83615 0.00004 -0.00470 0.00200 -0.00270 1.83345 D24 2.99540 -0.00004 -0.00725 -0.00103 -0.00829 2.98711 D25 -0.18294 0.00009 -0.00368 0.00165 -0.00204 -0.18498 D26 -3.10263 -0.00019 -0.00361 -0.00188 -0.00549 -3.10812 D27 0.03294 0.00000 -0.00157 0.00042 -0.00115 0.03179 D28 0.00106 -0.00005 0.00006 0.00090 0.00096 0.00202 D29 3.13663 0.00013 0.00210 0.00320 0.00530 -3.14125 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.015473 0.001800 NO RMS Displacement 0.004606 0.001200 NO Predicted change in Energy=-4.773192D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.146046 0.071076 -1.145901 2 1 0 -4.814551 -0.551373 -0.320929 3 1 0 -5.590906 -0.444669 -1.992943 4 6 0 -5.006277 1.397283 -1.144876 5 1 0 -5.349727 1.955150 -2.018110 6 6 0 -4.433658 2.259059 -0.047240 7 1 0 -5.203113 2.988975 0.246662 8 1 0 -3.617504 2.867799 -0.468514 9 6 0 -3.924592 1.547462 1.219670 10 1 0 -3.728784 2.327242 1.971351 11 1 0 -4.712149 0.908557 1.639050 12 6 0 -2.659916 0.749832 1.027755 13 1 0 -1.864553 1.256119 0.476745 14 6 0 -2.437702 -0.478324 1.497078 15 1 0 -1.488423 -0.985675 1.347487 16 1 0 -3.197548 -1.025839 2.052162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085316 0.000000 3 H 1.086910 1.846549 0.000000 4 C 1.333551 2.124360 2.110401 0.000000 5 H 2.086137 3.074003 2.412039 1.091656 0.000000 6 C 2.549867 2.849301 3.526348 1.508428 2.194510 7 H 3.233670 3.606550 4.117781 2.123348 2.493889 8 H 3.258367 3.625664 4.146160 2.132739 2.496953 9 C 3.044271 2.751469 4.131110 2.604548 3.560960 10 H 4.100753 3.836648 5.183302 3.493950 4.322235 11 H 2.940339 2.446099 3.974268 2.841761 3.857030 12 C 3.371399 2.855615 4.375175 3.262657 4.238534 13 H 3.847792 3.550465 4.783069 3.538363 4.342739 14 C 3.823912 2.993309 4.703624 4.134659 5.172837 15 H 4.551034 3.746379 5.318038 4.926018 5.906383 16 H 3.902239 2.910563 4.735905 4.400462 5.485006 6 7 8 9 10 6 C 0.000000 7 H 1.100553 0.000000 8 H 1.101882 1.743651 0.000000 9 C 1.539668 2.158546 2.165077 0.000000 10 H 2.139207 2.363491 2.501505 1.100646 0.000000 11 H 2.178299 2.551064 3.078750 1.097417 1.757868 12 C 2.565062 3.477315 2.764340 1.507465 2.126282 13 H 2.807267 3.768516 2.562004 2.209204 2.618494 14 C 3.723174 4.607950 4.056110 2.528163 3.124585 15 H 4.598692 5.550547 4.762363 3.516822 4.047696 16 H 4.089745 4.837443 4.657315 2.800628 3.395865 11 12 13 14 15 11 H 0.000000 12 C 2.147216 0.000000 13 H 3.095247 1.092035 0.000000 14 C 2.667715 1.333421 2.092337 0.000000 15 H 3.750404 2.118161 2.434195 1.086698 0.000000 16 H 2.491298 2.119308 3.076711 1.088695 1.849132 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 1.472389 1.391810 0.146933 2 1 0 0.500930 1.644990 0.559337 3 1 0 2.174383 2.212345 0.023233 4 6 0 1.797690 0.149104 -0.211146 5 1 0 2.788980 -0.025669 -0.633652 6 6 0 0.951888 -1.093535 -0.085357 7 1 0 1.504944 -1.818870 0.530464 8 1 0 0.876514 -1.568718 -1.076651 9 6 0 -0.462588 -0.931595 0.500827 10 1 0 -0.849532 -1.943573 0.694726 11 1 0 -0.414763 -0.429910 1.475686 12 6 0 -1.438704 -0.218462 -0.399780 13 1 0 -1.445871 -0.549823 -1.440303 14 6 0 -2.290883 0.734675 -0.021185 15 1 0 -2.990925 1.187128 -0.718422 16 1 0 -2.323413 1.100113 1.003828 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6156723 2.3643982 1.8365229 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2749521033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758325. SCF Done: E(RB3LYP) = -234.608887924 A.U. after 8 cycles Convg = 0.5430D-08 -V/T = 2.0103 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 -0.000062509 -0.000006566 -0.000020363 2 1 0.000056159 0.000004541 0.000024716 3 1 -0.000002819 0.000002675 0.000003073 4 6 0.000048955 -0.000051780 0.000098947 5 1 0.000036594 0.000068176 -0.000019844 6 6 0.000018742 -0.000103324 -0.000223417 7 1 -0.000028354 0.000063559 0.000067552 8 1 -0.000050581 0.000025660 0.000035393 9 6 0.000156364 -0.000161026 0.000004671 10 1 -0.000049701 0.000047453 0.000012084 11 1 -0.000004709 0.000007944 0.000023518 12 6 -0.000110831 0.000100502 -0.000037762 13 1 0.000012150 0.000009976 0.000017577 14 6 -0.000018972 -0.000042318 -0.000008522 15 1 0.000009010 0.000004104 -0.000007418 16 1 -0.000009498 0.000030424 0.000029795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223417 RMS 0.000062716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000148163 RMS 0.000035460 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -4.33D-06 DEPred=-4.77D-06 R= 9.08D-01 SS= 1.41D+00 RLast= 2.75D-02 DXNew= 1.4270D+00 8.2351D-02 Trust test= 9.08D-01 RLast= 2.75D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00208 0.00246 0.00518 0.01348 0.01671 Eigenvalues --- 0.02679 0.02717 0.02812 0.03225 0.03523 Eigenvalues --- 0.04228 0.04716 0.05304 0.09567 0.10039 Eigenvalues --- 0.12651 0.13440 0.14784 0.15557 0.15979 Eigenvalues --- 0.16003 0.16036 0.16143 0.20623 0.22057 Eigenvalues --- 0.22357 0.23860 0.28508 0.28891 0.34954 Eigenvalues --- 0.36264 0.37171 0.37227 0.37230 0.37232 Eigenvalues --- 0.37237 0.37280 0.37321 0.37495 0.40223 Eigenvalues --- 0.53965 0.54699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.04911427D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19816 -0.11983 -0.18212 0.13344 -0.02964 Iteration 1 RMS(Cart)= 0.00149925 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05095 0.00003 0.00011 -0.00004 0.00007 2.05102 R2 2.05396 0.00000 0.00000 -0.00003 -0.00003 2.05394 R3 2.52005 0.00000 -0.00004 0.00000 -0.00003 2.52001 R4 2.06293 0.00004 0.00011 0.00000 0.00011 2.06304 R5 2.85052 -0.00011 -0.00011 -0.00028 -0.00039 2.85013 R6 2.07974 0.00008 0.00012 0.00013 0.00026 2.08000 R7 2.08225 -0.00004 -0.00005 -0.00008 -0.00012 2.08213 R8 2.90955 0.00003 0.00005 0.00012 0.00017 2.90972 R9 2.07992 0.00003 0.00013 -0.00003 0.00010 2.08002 R10 2.07382 0.00001 -0.00006 0.00008 0.00002 2.07383 R11 2.84870 -0.00015 -0.00015 -0.00036 -0.00051 2.84819 R12 2.06365 0.00000 0.00006 -0.00006 0.00000 2.06365 R13 2.51980 0.00001 0.00001 0.00003 0.00004 2.51984 R14 2.05356 0.00001 0.00002 -0.00001 0.00001 2.05357 R15 2.05733 0.00001 0.00002 -0.00001 0.00001 2.05734 A1 2.03224 0.00003 0.00005 0.00016 0.00021 2.03246 A2 2.13858 -0.00004 -0.00007 -0.00027 -0.00034 2.13824 A3 2.11226 0.00002 0.00001 0.00011 0.00012 2.11237 A4 2.06533 0.00006 0.00017 0.00026 0.00042 2.06576 A5 2.22497 0.00000 0.00029 -0.00026 0.00003 2.22500 A6 1.99276 -0.00006 -0.00045 0.00000 -0.00045 1.99230 A7 1.88370 0.00005 0.00018 0.00009 0.00026 1.88396 A8 1.89504 0.00001 0.00009 0.00022 0.00031 1.89536 A9 2.04905 -0.00001 0.00048 -0.00021 0.00026 2.04931 A10 1.82715 -0.00002 -0.00037 -0.00001 -0.00038 1.82677 A11 1.89436 -0.00004 -0.00043 -0.00016 -0.00058 1.89378 A12 1.90184 0.00001 -0.00004 0.00009 0.00004 1.90188 A13 1.86851 -0.00004 -0.00024 -0.00019 -0.00044 1.86808 A14 1.92437 0.00002 -0.00003 0.00010 0.00007 1.92444 A15 2.00113 -0.00001 0.00012 -0.00003 0.00010 2.00123 A16 1.85370 -0.00001 -0.00032 0.00000 -0.00031 1.85339 A17 1.88869 0.00005 0.00040 0.00012 0.00051 1.88920 A18 1.92055 -0.00001 0.00003 0.00000 0.00003 1.92058 A19 2.01524 0.00004 0.00002 0.00024 0.00026 2.01550 A20 2.19241 -0.00007 -0.00002 -0.00035 -0.00037 2.19204 A21 2.07514 0.00003 0.00001 0.00011 0.00011 2.07526 A22 2.12603 0.00001 0.00000 0.00004 0.00003 2.12606 A23 2.12510 -0.00003 -0.00005 -0.00018 -0.00023 2.12487 A24 2.03205 0.00002 0.00005 0.00014 0.00019 2.03225 D1 3.12474 -0.00003 -0.00040 -0.00067 -0.00107 3.12367 D2 -0.03442 -0.00003 -0.00047 -0.00067 -0.00114 -0.03556 D3 -0.00068 -0.00001 -0.00008 -0.00023 -0.00030 -0.00099 D4 3.12334 -0.00001 -0.00015 -0.00023 -0.00038 3.12296 D5 -2.12788 0.00002 0.00179 0.00138 0.00317 -2.12472 D6 2.18400 0.00001 0.00208 0.00124 0.00332 2.18732 D7 0.01826 -0.00001 0.00170 0.00109 0.00280 0.02105 D8 0.99676 0.00002 0.00172 0.00138 0.00311 0.99986 D9 -0.97454 0.00001 0.00202 0.00124 0.00326 -0.97128 D10 -3.14029 -0.00001 0.00164 0.00109 0.00273 -3.13755 D11 -2.95649 0.00002 -0.00141 0.00010 -0.00131 -2.95780 D12 -0.94729 -0.00001 -0.00194 0.00005 -0.00188 -0.94917 D13 1.23162 -0.00001 -0.00182 0.00011 -0.00171 1.22991 D14 -0.81580 0.00003 -0.00118 -0.00006 -0.00125 -0.81704 D15 1.19340 0.00001 -0.00170 -0.00012 -0.00182 1.19158 D16 -2.91087 0.00000 -0.00159 -0.00006 -0.00165 -2.91252 D17 1.16438 0.00000 -0.00187 -0.00011 -0.00197 1.16241 D18 -3.10960 -0.00003 -0.00239 -0.00016 -0.00255 -3.11215 D19 -0.93070 -0.00003 -0.00227 -0.00010 -0.00237 -0.93307 D20 0.80620 -0.00001 -0.00067 -0.00045 -0.00112 0.80508 D21 -2.36589 -0.00001 -0.00064 -0.00048 -0.00112 -2.36701 D22 -1.27764 0.00001 -0.00072 -0.00027 -0.00099 -1.27863 D23 1.83345 0.00001 -0.00069 -0.00031 -0.00100 1.83246 D24 2.98711 0.00000 -0.00058 -0.00033 -0.00092 2.98620 D25 -0.18498 0.00000 -0.00056 -0.00037 -0.00093 -0.18590 D26 -3.10812 0.00000 0.00015 -0.00046 -0.00031 -3.10843 D27 0.03179 -0.00003 0.00033 -0.00136 -0.00103 0.03077 D28 0.00202 -0.00001 0.00018 -0.00050 -0.00032 0.00171 D29 -3.14125 -0.00003 0.00036 -0.00139 -0.00103 3.14090 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005181 0.001800 NO RMS Displacement 0.001500 0.001200 NO Predicted change in Energy=-3.724364D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.146432 0.071225 -1.146204 2 1 0 -4.815798 -0.551120 -0.320761 3 1 0 -5.590589 -0.444424 -1.993656 4 6 0 -5.005542 1.397295 -1.145271 5 1 0 -5.346985 1.955668 -2.019044 6 6 0 -4.434138 2.258779 -0.047054 7 1 0 -5.204544 2.987493 0.247845 8 1 0 -3.619031 2.869331 -0.467561 9 6 0 -3.924208 1.547115 1.219581 10 1 0 -3.728310 2.327231 1.970970 11 1 0 -4.711542 0.908407 1.639700 12 6 0 -2.659978 0.749457 1.026955 13 1 0 -1.865137 1.254973 0.474487 14 6 0 -2.437613 -0.478241 1.497464 15 1 0 -1.488753 -0.986186 1.347203 16 1 0 -3.196848 -1.024327 2.054793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085352 0.000000 3 H 1.086896 1.846689 0.000000 4 C 1.333534 2.124180 2.110442 0.000000 5 H 2.086431 3.074136 2.412556 1.091716 0.000000 6 C 2.549683 2.848880 3.526180 1.508223 2.194063 7 H 3.232858 3.605027 4.117209 2.123465 2.494743 8 H 3.259280 3.626746 4.146924 2.132743 2.495537 9 C 3.044507 2.751396 4.131337 2.604660 3.560885 10 H 4.100903 3.836609 5.183475 3.493860 4.321849 11 H 2.941303 2.446323 3.975444 2.842800 3.858362 12 C 3.371212 2.855766 4.374691 3.261891 4.237105 13 H 3.846400 3.549759 4.781074 3.536384 4.339578 14 C 3.824735 2.994498 4.704287 4.134724 5.172445 15 H 4.551243 3.747080 5.317885 4.925567 5.905259 16 H 3.904804 2.913448 4.738800 4.401822 5.486311 6 7 8 9 10 6 C 0.000000 7 H 1.100688 0.000000 8 H 1.101816 1.743451 0.000000 9 C 1.539760 2.158291 2.165141 0.000000 10 H 2.138995 2.363128 2.500449 1.100701 0.000000 11 H 2.178439 2.550080 3.078856 1.097426 1.757710 12 C 2.564994 3.477159 2.765362 1.507196 2.126469 13 H 2.807026 3.768903 2.563152 2.209136 2.619277 14 C 3.723295 4.607469 4.057500 2.527696 3.124224 15 H 4.598809 5.550299 4.764081 3.516438 4.047645 16 H 4.089919 4.836384 4.658442 2.799812 3.394469 11 12 13 14 15 11 H 0.000000 12 C 2.147006 0.000000 13 H 3.095133 1.092034 0.000000 14 C 2.667166 1.333442 2.092425 0.000000 15 H 3.749854 2.118203 2.434357 1.086702 0.000000 16 H 2.490394 2.119196 3.076692 1.088698 1.849250 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 1.472877 1.391636 0.147597 2 1 0 0.501661 1.644540 0.560836 3 1 0 2.174735 2.212191 0.023381 4 6 0 1.797469 0.149078 -0.211574 5 1 0 2.787986 -0.026045 -0.635899 6 6 0 0.951962 -1.093419 -0.084860 7 1 0 1.504509 -1.818076 0.532456 8 1 0 0.877489 -1.570257 -1.075354 9 6 0 -0.463016 -0.931488 0.500354 10 1 0 -0.849765 -1.943715 0.693649 11 1 0 -0.415903 -0.430493 1.475612 12 6 0 -1.438219 -0.217814 -0.400361 13 1 0 -1.444162 -0.547656 -1.441374 14 6 0 -2.291184 0.734385 -0.021103 15 1 0 -2.990576 1.187837 -0.718351 16 1 0 -2.325315 1.097404 1.004721 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6166376 2.3641247 1.8365992 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2791210612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758325. SCF Done: E(RB3LYP) = -234.608888310 A.U. after 7 cycles Convg = 0.5030D-08 -V/T = 2.0103 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 0.000000654 -0.000011526 -0.000008837 2 1 0.000007222 -0.000000948 0.000011540 3 1 0.000002451 -0.000004787 0.000000424 4 6 0.000013230 0.000003159 0.000008865 5 1 -0.000003205 0.000004195 -0.000002107 6 6 -0.000003752 -0.000015645 -0.000031820 7 1 -0.000007959 0.000009647 0.000009777 8 1 -0.000001957 0.000005912 0.000007999 9 6 0.000029032 -0.000015526 0.000015876 10 1 -0.000017383 0.000016127 0.000000850 11 1 -0.000007210 -0.000002909 0.000001115 12 6 -0.000017380 0.000016326 -0.000019805 13 1 0.000001149 -0.000001359 -0.000001394 14 6 0.000009736 -0.000004408 0.000007893 15 1 0.000003419 0.000002212 0.000006229 16 1 -0.000008048 -0.000000470 -0.000006606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031820 RMS 0.000010817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000029862 RMS 0.000008819 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -3.87D-07 DEPred=-3.72D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.01D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00212 0.00247 0.00502 0.01338 0.01692 Eigenvalues --- 0.02671 0.02780 0.02837 0.03260 0.03595 Eigenvalues --- 0.04232 0.04662 0.05314 0.09204 0.09904 Eigenvalues --- 0.12515 0.13417 0.14762 0.15475 0.15934 Eigenvalues --- 0.16003 0.16031 0.16265 0.20489 0.22030 Eigenvalues --- 0.22373 0.24218 0.27962 0.28885 0.34320 Eigenvalues --- 0.36212 0.36907 0.37225 0.37230 0.37232 Eigenvalues --- 0.37234 0.37283 0.37331 0.37496 0.39231 Eigenvalues --- 0.53972 0.54710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.23510775D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02892 -0.02190 -0.01453 -0.00519 0.01269 Iteration 1 RMS(Cart)= 0.00047028 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05102 0.00001 0.00001 0.00001 0.00002 2.05104 R2 2.05394 0.00000 0.00000 0.00001 0.00000 2.05394 R3 2.52001 0.00001 0.00000 0.00002 0.00002 2.52003 R4 2.06304 0.00001 0.00001 0.00001 0.00002 2.06307 R5 2.85013 -0.00001 -0.00003 -0.00002 -0.00005 2.85008 R6 2.08000 0.00001 0.00002 0.00003 0.00005 2.08005 R7 2.08213 0.00000 -0.00001 0.00000 0.00000 2.08213 R8 2.90972 0.00000 0.00002 0.00002 0.00003 2.90976 R9 2.08002 0.00001 0.00001 0.00002 0.00003 2.08005 R10 2.07383 0.00001 -0.00001 0.00002 0.00002 2.07385 R11 2.84819 -0.00001 -0.00004 -0.00001 -0.00005 2.84814 R12 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R13 2.51984 0.00001 0.00001 0.00002 0.00002 2.51986 R14 2.05357 0.00000 0.00000 0.00001 0.00001 2.05358 R15 2.05734 0.00000 0.00000 0.00001 0.00001 2.05735 A1 2.03246 0.00000 0.00001 0.00002 0.00003 2.03249 A2 2.13824 -0.00001 -0.00001 -0.00007 -0.00008 2.13816 A3 2.11237 0.00001 0.00000 0.00004 0.00004 2.11242 A4 2.06576 0.00001 0.00002 0.00003 0.00006 2.06582 A5 2.22500 -0.00002 0.00001 -0.00004 -0.00003 2.22498 A6 1.99230 0.00001 -0.00003 0.00000 -0.00003 1.99227 A7 1.88396 0.00002 0.00006 0.00002 0.00008 1.88404 A8 1.89536 0.00001 0.00003 0.00009 0.00011 1.89547 A9 2.04931 -0.00003 -0.00001 -0.00001 -0.00002 2.04929 A10 1.82677 -0.00001 -0.00005 -0.00001 -0.00006 1.82671 A11 1.89378 0.00000 -0.00006 -0.00004 -0.00010 1.89368 A12 1.90188 0.00001 0.00003 -0.00004 -0.00002 1.90186 A13 1.86808 -0.00001 0.00001 -0.00010 -0.00009 1.86799 A14 1.92444 0.00000 -0.00005 -0.00002 -0.00007 1.92437 A15 2.00123 -0.00001 0.00000 0.00000 -0.00001 2.00122 A16 1.85339 0.00000 -0.00004 0.00001 -0.00003 1.85336 A17 1.88920 0.00002 0.00008 0.00013 0.00021 1.88941 A18 1.92058 0.00000 0.00000 -0.00001 -0.00001 1.92057 A19 2.01550 0.00001 0.00002 0.00004 0.00007 2.01557 A20 2.19204 -0.00001 -0.00004 -0.00004 -0.00008 2.19196 A21 2.07526 0.00000 0.00002 -0.00001 0.00001 2.07526 A22 2.12606 0.00001 0.00002 0.00003 0.00006 2.12612 A23 2.12487 -0.00001 -0.00003 -0.00005 -0.00007 2.12480 A24 2.03225 0.00000 0.00000 0.00001 0.00002 2.03227 D1 3.12367 0.00000 -0.00011 0.00026 0.00015 3.12382 D2 -0.03556 0.00000 -0.00006 -0.00002 -0.00008 -0.03564 D3 -0.00099 0.00000 -0.00005 0.00010 0.00005 -0.00094 D4 3.12296 0.00000 0.00000 -0.00018 -0.00018 3.12279 D5 -2.12472 0.00000 -0.00022 0.00054 0.00032 -2.12439 D6 2.18732 0.00000 -0.00021 0.00051 0.00030 2.18762 D7 0.02105 0.00000 -0.00026 0.00050 0.00024 0.02129 D8 0.99986 0.00000 -0.00017 0.00028 0.00011 0.99997 D9 -0.97128 -0.00001 -0.00016 0.00024 0.00008 -0.97120 D10 -3.13755 0.00000 -0.00021 0.00023 0.00002 -3.13753 D11 -2.95780 0.00000 -0.00018 0.00017 -0.00001 -2.95781 D12 -0.94917 0.00000 -0.00024 0.00011 -0.00013 -0.94930 D13 1.22991 -0.00001 -0.00028 0.00008 -0.00021 1.22970 D14 -0.81704 0.00001 -0.00016 0.00015 0.00000 -0.81705 D15 1.19158 0.00000 -0.00022 0.00009 -0.00012 1.19146 D16 -2.91252 -0.00001 -0.00026 0.00006 -0.00020 -2.91272 D17 1.16241 0.00000 -0.00023 0.00010 -0.00014 1.16227 D18 -3.11215 0.00000 -0.00029 0.00004 -0.00026 -3.11241 D19 -0.93307 -0.00001 -0.00034 0.00000 -0.00033 -0.93341 D20 0.80508 0.00000 0.00019 0.00054 0.00074 0.80582 D21 -2.36701 0.00001 0.00033 0.00041 0.00074 -2.36628 D22 -1.27863 0.00001 0.00012 0.00058 0.00071 -1.27793 D23 1.83246 0.00001 0.00026 0.00045 0.00071 1.83316 D24 2.98620 0.00000 0.00012 0.00051 0.00063 2.98682 D25 -0.18590 0.00000 0.00026 0.00037 0.00063 -0.18527 D26 -3.10843 0.00000 -0.00010 0.00018 0.00007 -3.10836 D27 0.03077 0.00001 -0.00007 0.00035 0.00028 0.03104 D28 0.00171 0.00000 0.00003 0.00004 0.00007 0.00178 D29 3.14090 0.00001 0.00007 0.00021 0.00028 3.14118 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002228 0.001800 NO RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-2.172690D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.146231 0.071063 -1.145903 2 1 0 -4.815613 -0.551058 -0.320271 3 1 0 -5.590401 -0.444788 -1.993226 4 6 0 -5.005361 1.397145 -1.145215 5 1 0 -5.346866 1.955417 -2.019042 6 6 0 -4.434131 2.258808 -0.047084 7 1 0 -5.204666 2.987404 0.247871 8 1 0 -3.619151 2.869566 -0.467534 9 6 0 -3.924090 1.547303 1.219618 10 1 0 -3.728349 2.327584 1.970900 11 1 0 -4.711418 0.908608 1.639793 12 6 0 -2.659901 0.749634 1.026988 13 1 0 -1.864801 1.255283 0.475012 14 6 0 -2.437884 -0.478327 1.497010 15 1 0 -1.489051 -0.986377 1.346916 16 1 0 -3.197533 -1.024590 2.053614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085362 0.000000 3 H 1.086897 1.846718 0.000000 4 C 1.333543 2.124154 2.110477 0.000000 5 H 2.086485 3.074162 2.412667 1.091727 0.000000 6 C 2.549650 2.848772 3.526168 1.508197 2.194026 7 H 3.232811 3.604839 4.117190 2.123520 2.494818 8 H 3.259413 3.626826 4.147108 2.132804 2.495565 9 C 3.044438 2.751216 4.131270 2.604637 3.560867 10 H 4.100822 3.836430 5.183395 3.493802 4.321776 11 H 2.941198 2.446085 3.975313 2.842770 3.858326 12 C 3.371016 2.855521 4.374490 3.261736 4.236980 13 H 3.846755 3.550018 4.781478 3.536718 4.339962 14 C 3.823867 2.993559 4.703322 4.134088 5.171839 15 H 4.550527 3.746336 5.317043 4.925072 5.904792 16 H 3.903176 2.911657 4.736971 4.400630 5.485126 6 7 8 9 10 6 C 0.000000 7 H 1.100716 0.000000 8 H 1.101815 1.743430 0.000000 9 C 1.539778 2.158253 2.165144 0.000000 10 H 2.138953 2.362986 2.500325 1.100717 0.000000 11 H 2.178412 2.549928 3.078835 1.097435 1.757712 12 C 2.564982 3.477135 2.765478 1.507169 2.126612 13 H 2.807330 3.769155 2.563600 2.209159 2.619221 14 C 3.723055 4.607246 4.057488 2.527633 3.124581 15 H 4.598691 5.550192 4.764226 3.516412 4.047981 16 H 4.089353 4.835843 4.658153 2.799655 3.394949 11 12 13 14 15 11 H 0.000000 12 C 2.146980 0.000000 13 H 3.095177 1.092036 0.000000 14 C 2.667007 1.333454 2.092440 0.000000 15 H 3.749719 2.118248 2.434429 1.086705 0.000000 16 H 2.490049 2.119169 3.076683 1.088705 1.849269 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 1.472457 1.391730 0.147577 2 1 0 0.501201 1.644340 0.560929 3 1 0 2.174135 2.212449 0.023424 4 6 0 1.797267 0.149247 -0.211688 5 1 0 2.787822 -0.025742 -0.636009 6 6 0 0.952048 -1.093401 -0.084838 7 1 0 1.504659 -1.817904 0.532650 8 1 0 0.877670 -1.570497 -1.075213 9 6 0 -0.462984 -0.931678 0.500351 10 1 0 -0.849456 -1.944013 0.693727 11 1 0 -0.415893 -0.430661 1.475609 12 6 0 -1.438224 -0.218077 -0.400336 13 1 0 -1.444652 -0.548296 -1.441228 14 6 0 -2.290737 0.734554 -0.021108 15 1 0 -2.990301 1.187980 -0.718205 16 1 0 -2.324138 1.098086 1.004566 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6156495 2.3647482 1.8368630 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2837834784 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758325. SCF Done: E(RB3LYP) = -234.608888342 A.U. after 7 cycles Convg = 0.2848D-08 -V/T = 2.0103 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 0.000001150 -0.000001195 0.000000101 2 1 0.000004457 -0.000000994 -0.000000788 3 1 0.000005701 -0.000002969 0.000000154 4 6 -0.000006539 0.000004088 -0.000001907 5 1 0.000002373 -0.000005941 -0.000002011 6 6 -0.000001405 0.000001908 -0.000003628 7 1 -0.000003960 -0.000003258 -0.000003075 8 1 -0.000000488 0.000000009 -0.000000276 9 6 -0.000000540 -0.000003694 0.000005682 10 1 -0.000001893 -0.000001480 -0.000002397 11 1 -0.000001367 -0.000002463 0.000000166 12 6 -0.000000664 0.000005919 0.000002472 13 1 -0.000000393 0.000002445 0.000002957 14 6 0.000001283 0.000001509 -0.000002407 15 1 0.000000017 0.000003261 0.000001830 16 1 0.000002268 0.000002857 0.000003127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006539 RMS 0.000002878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008044 RMS 0.000002047 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -3.16D-08 DEPred=-2.17D-08 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.96D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00212 0.00246 0.00508 0.01395 0.01693 Eigenvalues --- 0.02687 0.02763 0.02927 0.03429 0.03656 Eigenvalues --- 0.04197 0.04739 0.05309 0.09389 0.09887 Eigenvalues --- 0.12462 0.13474 0.14776 0.15471 0.15776 Eigenvalues --- 0.16003 0.16029 0.16160 0.20172 0.22182 Eigenvalues --- 0.22386 0.24178 0.27316 0.28903 0.34324 Eigenvalues --- 0.36358 0.36976 0.37226 0.37230 0.37231 Eigenvalues --- 0.37237 0.37299 0.37347 0.37582 0.39285 Eigenvalues --- 0.53984 0.54865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.50713182D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.85664 0.17622 -0.04052 0.00152 0.00613 Iteration 1 RMS(Cart)= 0.00007267 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05104 0.00000 0.00000 0.00000 0.00000 2.05103 R2 2.05394 0.00000 0.00000 0.00000 0.00000 2.05393 R3 2.52003 0.00000 0.00000 0.00000 0.00000 2.52003 R4 2.06307 0.00000 0.00000 0.00000 -0.00001 2.06306 R5 2.85008 0.00000 0.00000 0.00000 0.00000 2.85008 R6 2.08005 0.00000 0.00000 0.00000 0.00000 2.08005 R7 2.08213 0.00000 0.00000 0.00001 0.00000 2.08213 R8 2.90976 0.00001 0.00000 0.00002 0.00003 2.90978 R9 2.08005 0.00000 -0.00001 0.00000 -0.00001 2.08005 R10 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 R11 2.84814 0.00000 0.00000 0.00000 0.00000 2.84813 R12 2.06365 0.00000 0.00000 0.00000 0.00000 2.06364 R13 2.51986 0.00000 0.00000 0.00000 0.00000 2.51986 R14 2.05358 0.00000 0.00000 0.00000 0.00000 2.05357 R15 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 A1 2.03249 0.00000 0.00001 0.00000 0.00000 2.03249 A2 2.13816 0.00000 0.00000 -0.00001 -0.00001 2.13815 A3 2.11242 0.00000 -0.00001 0.00001 0.00001 2.11242 A4 2.06582 0.00000 0.00000 0.00000 0.00000 2.06581 A5 2.22498 -0.00001 -0.00001 -0.00002 -0.00003 2.22495 A6 1.99227 0.00001 0.00001 0.00002 0.00003 1.99230 A7 1.88404 0.00000 0.00000 -0.00001 -0.00001 1.88403 A8 1.89547 0.00000 0.00000 0.00001 0.00001 1.89548 A9 2.04929 0.00000 -0.00002 0.00001 -0.00001 2.04927 A10 1.82671 0.00000 0.00001 0.00000 0.00002 1.82672 A11 1.89368 0.00000 0.00000 0.00001 0.00001 1.89369 A12 1.90186 0.00000 0.00001 -0.00002 0.00000 1.90186 A13 1.86799 0.00000 0.00002 -0.00002 0.00000 1.86799 A14 1.92437 0.00000 0.00000 0.00001 0.00001 1.92438 A15 2.00122 0.00000 -0.00001 0.00000 -0.00001 2.00121 A16 1.85336 0.00000 0.00001 0.00001 0.00001 1.85338 A17 1.88941 0.00000 -0.00001 0.00000 -0.00001 1.88940 A18 1.92057 0.00000 0.00000 0.00000 0.00000 1.92056 A19 2.01557 0.00000 0.00001 0.00001 0.00001 2.01558 A20 2.19196 0.00000 -0.00001 0.00000 -0.00001 2.19195 A21 2.07526 0.00000 0.00001 -0.00001 0.00000 2.07527 A22 2.12612 0.00000 0.00000 0.00001 0.00001 2.12613 A23 2.12480 0.00000 0.00000 -0.00001 -0.00001 2.12479 A24 2.03227 0.00000 0.00001 0.00000 0.00000 2.03227 D1 3.12382 0.00000 -0.00006 -0.00004 -0.00010 3.12372 D2 -0.03564 0.00000 0.00000 0.00003 0.00002 -0.03562 D3 -0.00094 0.00000 -0.00002 0.00000 -0.00002 -0.00097 D4 3.12279 0.00000 0.00003 0.00007 0.00010 3.12288 D5 -2.12439 0.00000 -0.00011 0.00002 -0.00009 -2.12448 D6 2.18762 0.00000 -0.00012 0.00001 -0.00011 2.18751 D7 0.02129 0.00000 -0.00012 0.00002 -0.00010 0.02120 D8 0.99997 0.00000 -0.00006 0.00009 0.00003 1.00000 D9 -0.97120 0.00000 -0.00007 0.00008 0.00001 -0.97119 D10 -3.13753 0.00000 -0.00007 0.00009 0.00002 -3.13751 D11 -2.95781 0.00000 0.00000 -0.00001 -0.00002 -2.95782 D12 -0.94930 0.00000 0.00001 -0.00001 0.00000 -0.94930 D13 1.22970 0.00000 0.00000 0.00000 0.00000 1.22970 D14 -0.81705 0.00000 -0.00001 -0.00001 -0.00003 -0.81708 D15 1.19146 0.00000 0.00000 -0.00001 -0.00001 1.19145 D16 -2.91272 0.00000 -0.00001 -0.00001 -0.00001 -2.91274 D17 1.16227 0.00000 0.00001 -0.00002 -0.00001 1.16226 D18 -3.11241 0.00000 0.00003 -0.00001 0.00001 -3.11240 D19 -0.93341 0.00000 0.00001 -0.00001 0.00001 -0.93340 D20 0.80582 0.00000 0.00000 0.00000 0.00000 0.80582 D21 -2.36628 0.00000 0.00002 0.00002 0.00005 -2.36623 D22 -1.27793 0.00000 -0.00001 0.00002 0.00001 -1.27791 D23 1.83316 0.00000 0.00001 0.00005 0.00006 1.83322 D24 2.98682 0.00000 -0.00001 0.00001 0.00000 2.98682 D25 -0.18527 0.00000 0.00001 0.00004 0.00005 -0.18523 D26 -3.10836 0.00000 -0.00004 -0.00002 -0.00006 -3.10842 D27 0.03104 0.00000 -0.00009 0.00001 -0.00009 0.03096 D28 0.00178 0.00000 -0.00002 0.00001 -0.00001 0.00177 D29 3.14118 0.00000 -0.00007 0.00004 -0.00004 3.14114 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000291 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-1.337415D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0854 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0917 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5082 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1007 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5398 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1007 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0974 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5072 -DE/DX = 0.0 ! ! R12 R(12,13) 1.092 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0867 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4531 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5078 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.0325 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.3625 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.4817 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.1488 -DE/DX = 0.0 ! ! A7 A(4,6,7) 107.9476 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.6024 -DE/DX = 0.0 ! ! A9 A(4,6,9) 117.4156 -DE/DX = 0.0 ! ! A10 A(7,6,8) 104.6626 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.4999 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9688 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.0277 -DE/DX = 0.0 ! ! A14 A(6,9,11) 110.2583 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.6615 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.1898 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2553 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.0403 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.4835 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.5902 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9039 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8176 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7419 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4404 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.9816 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -2.042 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0539 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.9225 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -121.7188 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 125.3414 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 1.22 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 57.2941 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -55.6457 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -179.7672 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -169.4699 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -54.391 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 70.4567 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -46.8134 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 68.2655 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -166.8868 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 66.5931 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -178.3279 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -53.4802 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 46.17 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -135.5777 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -73.2197 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 105.0326 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 171.1324 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -10.6153 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -178.0957 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.7786 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1021 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9764 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.146231 0.071063 -1.145903 2 1 0 -4.815613 -0.551058 -0.320271 3 1 0 -5.590401 -0.444788 -1.993226 4 6 0 -5.005361 1.397145 -1.145215 5 1 0 -5.346866 1.955417 -2.019042 6 6 0 -4.434131 2.258808 -0.047084 7 1 0 -5.204666 2.987404 0.247871 8 1 0 -3.619151 2.869566 -0.467534 9 6 0 -3.924090 1.547303 1.219618 10 1 0 -3.728349 2.327584 1.970900 11 1 0 -4.711418 0.908608 1.639793 12 6 0 -2.659901 0.749634 1.026988 13 1 0 -1.864801 1.255283 0.475012 14 6 0 -2.437884 -0.478327 1.497010 15 1 0 -1.489051 -0.986377 1.346916 16 1 0 -3.197533 -1.024590 2.053614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085362 0.000000 3 H 1.086897 1.846718 0.000000 4 C 1.333543 2.124154 2.110477 0.000000 5 H 2.086485 3.074162 2.412667 1.091727 0.000000 6 C 2.549650 2.848772 3.526168 1.508197 2.194026 7 H 3.232811 3.604839 4.117190 2.123520 2.494818 8 H 3.259413 3.626826 4.147108 2.132804 2.495565 9 C 3.044438 2.751216 4.131270 2.604637 3.560867 10 H 4.100822 3.836430 5.183395 3.493802 4.321776 11 H 2.941198 2.446085 3.975313 2.842770 3.858326 12 C 3.371016 2.855521 4.374490 3.261736 4.236980 13 H 3.846755 3.550018 4.781478 3.536718 4.339962 14 C 3.823867 2.993559 4.703322 4.134088 5.171839 15 H 4.550527 3.746336 5.317043 4.925072 5.904792 16 H 3.903176 2.911657 4.736971 4.400630 5.485126 6 7 8 9 10 6 C 0.000000 7 H 1.100716 0.000000 8 H 1.101815 1.743430 0.000000 9 C 1.539778 2.158253 2.165144 0.000000 10 H 2.138953 2.362986 2.500325 1.100717 0.000000 11 H 2.178412 2.549928 3.078835 1.097435 1.757712 12 C 2.564982 3.477135 2.765478 1.507169 2.126612 13 H 2.807330 3.769155 2.563600 2.209159 2.619221 14 C 3.723055 4.607246 4.057488 2.527633 3.124581 15 H 4.598691 5.550192 4.764226 3.516412 4.047981 16 H 4.089353 4.835843 4.658153 2.799655 3.394949 11 12 13 14 15 11 H 0.000000 12 C 2.146980 0.000000 13 H 3.095177 1.092036 0.000000 14 C 2.667007 1.333454 2.092440 0.000000 15 H 3.749719 2.118248 2.434429 1.086705 0.000000 16 H 2.490049 2.119169 3.076683 1.088705 1.849269 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 1.472457 1.391730 0.147577 2 1 0 0.501201 1.644340 0.560929 3 1 0 2.174135 2.212449 0.023424 4 6 0 1.797267 0.149247 -0.211688 5 1 0 2.787822 -0.025742 -0.636009 6 6 0 0.952048 -1.093401 -0.084838 7 1 0 1.504659 -1.817904 0.532650 8 1 0 0.877670 -1.570497 -1.075213 9 6 0 -0.462984 -0.931678 0.500351 10 1 0 -0.849456 -1.944013 0.693727 11 1 0 -0.415893 -0.430661 1.475609 12 6 0 -1.438224 -0.218077 -0.400336 13 1 0 -1.444652 -0.548296 -1.441228 14 6 0 -2.290737 0.734554 -0.021108 15 1 0 -2.990301 1.187980 -0.718205 16 1 0 -2.324138 1.098086 1.004566 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6156495 2.3647482 1.8368630 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18942 -10.18726 -10.18649 -10.18415 -10.17403 Alpha occ. eigenvalues -- -10.16983 -0.80853 -0.76182 -0.70938 -0.63789 Alpha occ. eigenvalues -- -0.55726 -0.53251 -0.47401 -0.45235 -0.44391 Alpha occ. eigenvalues -- -0.40344 -0.39429 -0.38516 -0.34177 -0.33902 Alpha occ. eigenvalues -- -0.33246 -0.25346 -0.24342 Alpha virt. eigenvalues -- 0.02238 0.03203 0.10081 0.11652 0.12982 Alpha virt. eigenvalues -- 0.14634 0.16665 0.17086 0.17877 0.18777 Alpha virt. eigenvalues -- 0.19983 0.20996 0.23037 0.29822 0.30795 Alpha virt. eigenvalues -- 0.37130 0.37771 0.49482 0.50934 0.51679 Alpha virt. eigenvalues -- 0.55081 0.57237 0.58625 0.60892 0.63156 Alpha virt. eigenvalues -- 0.65536 0.66180 0.67603 0.69380 0.69839 Alpha virt. eigenvalues -- 0.76904 0.77913 0.83104 0.85337 0.86747 Alpha virt. eigenvalues -- 0.86977 0.87627 0.89453 0.91540 0.93129 Alpha virt. eigenvalues -- 0.94235 0.95758 0.97574 1.02199 1.09936 Alpha virt. eigenvalues -- 1.13106 1.15026 1.23463 1.27898 1.34314 Alpha virt. eigenvalues -- 1.39171 1.47428 1.51385 1.60022 1.64827 Alpha virt. eigenvalues -- 1.70543 1.71251 1.78373 1.83111 1.86842 Alpha virt. eigenvalues -- 1.92162 1.95315 1.98401 2.01540 2.04907 Alpha virt. eigenvalues -- 2.12261 2.15173 2.18361 2.23383 2.29628 Alpha virt. eigenvalues -- 2.33048 2.36360 2.44208 2.45361 2.50272 Alpha virt. eigenvalues -- 2.54381 2.59020 2.78717 2.81155 2.87418 Alpha virt. eigenvalues -- 2.93237 4.10183 4.13799 4.21528 4.27371 Alpha virt. eigenvalues -- 4.40387 4.53295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003523 0.366437 0.364311 0.698814 -0.048855 -0.044491 2 H 0.366437 0.558407 -0.043283 -0.030836 0.005918 -0.014868 3 H 0.364311 -0.043283 0.574812 -0.025379 -0.009590 0.005732 4 C 0.698814 -0.030836 -0.025379 4.771037 0.366744 0.388256 5 H -0.048855 0.005918 -0.009590 0.366744 0.616703 -0.053478 6 C -0.044491 -0.014868 0.005732 0.388256 -0.053478 5.055561 7 H 0.000187 0.000176 -0.000155 -0.037088 -0.001104 0.361681 8 H 0.001016 0.000142 -0.000158 -0.036549 -0.001402 0.362431 9 C -0.005752 0.003916 -0.000090 -0.040758 0.004478 0.355413 10 H 0.000135 0.000090 -0.000001 0.004847 -0.000154 -0.037123 11 H 0.003469 0.000788 -0.000054 -0.005257 0.000039 -0.035823 12 C -0.001461 0.003855 0.000099 -0.000219 -0.000071 -0.038371 13 H -0.000056 0.000035 0.000000 -0.000289 -0.000012 -0.002732 14 C -0.002594 0.004245 0.000035 0.000458 -0.000006 0.001378 15 H 0.000048 -0.000078 0.000000 -0.000017 0.000000 -0.000150 16 H -0.000160 0.000674 0.000000 -0.000018 0.000000 0.000226 7 8 9 10 11 12 1 C 0.000187 0.001016 -0.005752 0.000135 0.003469 -0.001461 2 H 0.000176 0.000142 0.003916 0.000090 0.000788 0.003855 3 H -0.000155 -0.000158 -0.000090 -0.000001 -0.000054 0.000099 4 C -0.037088 -0.036549 -0.040758 0.004847 -0.005257 -0.000219 5 H -0.001104 -0.001402 0.004478 -0.000154 0.000039 -0.000071 6 C 0.361681 0.362431 0.355413 -0.037123 -0.035823 -0.038371 7 H 0.604926 -0.040437 -0.031168 -0.004628 -0.002901 0.004471 8 H -0.040437 0.608349 -0.038752 -0.002101 0.005668 -0.006864 9 C -0.031168 -0.038752 5.036005 0.365001 0.368065 0.395292 10 H -0.004628 -0.002101 0.365001 0.598550 -0.034523 -0.036192 11 H -0.002901 0.005668 0.368065 -0.034523 0.591265 -0.041209 12 C 0.004471 -0.006864 0.395292 -0.036192 -0.041209 4.758361 13 H -0.000031 0.004973 -0.059059 -0.000340 0.005294 0.366921 14 C -0.000131 0.000203 -0.035851 -0.001369 -0.006032 0.682809 15 H 0.000003 0.000002 0.004992 -0.000213 0.000047 -0.022904 16 H -0.000004 0.000014 -0.012297 0.000234 0.006438 -0.036278 13 14 15 16 1 C -0.000056 -0.002594 0.000048 -0.000160 2 H 0.000035 0.004245 -0.000078 0.000674 3 H 0.000000 0.000035 0.000000 0.000000 4 C -0.000289 0.000458 -0.000017 -0.000018 5 H -0.000012 -0.000006 0.000000 0.000000 6 C -0.002732 0.001378 -0.000150 0.000226 7 H -0.000031 -0.000131 0.000003 -0.000004 8 H 0.004973 0.000203 0.000002 0.000014 9 C -0.059059 -0.035851 0.004992 -0.012297 10 H -0.000340 -0.001369 -0.000213 0.000234 11 H 0.005294 -0.006032 0.000047 0.006438 12 C 0.366921 0.682809 -0.022904 -0.036278 13 H 0.610733 -0.046250 -0.008315 0.006139 14 C -0.046250 5.014972 0.364402 0.369050 15 H -0.008315 0.364402 0.568123 -0.043991 16 H 0.006139 0.369050 -0.043991 0.577132 Mulliken atomic charges: 1 1 C -0.334572 2 H 0.144381 3 H 0.133721 4 C -0.053746 5 H 0.120789 6 C -0.303642 7 H 0.146204 8 H 0.143464 9 C -0.309437 10 H 0.147787 11 H 0.144727 12 C -0.028239 13 H 0.122989 14 C -0.345320 15 H 0.138052 16 H 0.132840 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056469 4 C 0.067043 6 C -0.013973 9 C -0.016923 12 C 0.094749 14 C -0.074428 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 710.5083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1241 Y= -0.6009 Z= -0.0330 Tot= 0.6145 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2449 YY= -37.0301 ZZ= -38.0876 XY= -1.2419 XZ= -0.4444 YZ= 0.8162 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4574 YY= 0.7574 ZZ= -0.3001 XY= -1.2419 XZ= -0.4444 YZ= 0.8162 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5888 YYY= -0.5686 ZZZ= -0.4685 XYY= 1.3675 XXY= 3.9123 XXZ= -4.3398 XZZ= -3.5421 YZZ= -1.5593 YYZ= 1.2045 XYZ= -0.5984 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -612.6709 YYYY= -267.1110 ZZZZ= -90.7169 XXXY= -12.0288 XXXZ= -1.8276 YYYX= 5.4380 YYYZ= 0.0796 ZZZX= 0.2680 ZZZY= 2.3199 XXYY= -139.6815 XXZZ= -116.7830 YYZZ= -61.1285 XXYZ= -2.3358 YYXZ= 0.0052 ZZXY= -4.1848 N-N= 2.192837834784D+02 E-N=-9.805902104602D+02 KE= 2.322150199307D+02 1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\12-Dec-2011 \0\\# opt b3lyp/6-31g(d) geom=connectivity\\1,5-hexadiene optimisation DFT/B3LYP 6-31G* gauche6\\0,1\C,-5.146231132,0.0710628565,-1.14590290 22\H,-4.8156126061,-0.551057771,-0.3202714284\H,-5.590401489,-0.444788 3652,-1.9932257022\C,-5.0053608452,1.3971446522,-1.1452154283\H,-5.346 8664522,1.9554174281,-2.0190424495\C,-4.4341314354,2.2588078665,-0.047 0839681\H,-5.2046660144,2.9874041285,0.2478714999\H,-3.61915126,2.8695 65584,-0.4675336707\C,-3.9240897879,1.5473032127,1.2196182774\H,-3.728 3486051,2.3275844938,1.9709001368\H,-4.7114178316,0.9086077579,1.63979 27122\C,-2.6599008511,0.74963352,1.0269877481\H,-1.8648013943,1.255282 7475,0.4750119801\C,-2.4378842879,-0.4783266635,1.4970102158\H,-1.4890 506392,-0.9863767406,1.3469160186\H,-3.1975333485,-1.0245896574,2.0536 138206\\Version=EM64L-G09RevB.01\State=1-A\HF=-234.6088883\RMSD=2.848e -09\RMSF=2.878e-06\Dipole=-0.0051872,0.2375104,0.0447644\Quadrupole=-0 .6256076,1.2445155,-0.6189079,-0.0164887,-0.1898089,-0.610893\PG=C01 [ X(C6H10)]\\@ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 9 minutes 14.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 12:14:48 2011.